Model name? MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Runtime arguments (literal dictonary)? No runtime arguments given Initial parameters from query or test_generator (literal list of dicts)? 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The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8" ], "doi": "10.25950/866c7cfa", "domain": "openkim.org", "executables": [ "runner", "test_template/runner" ], "funding": [ { "award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/" } ], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": [ "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" ], "publication-year": "2025", "simulator-name": "ase", "source-citations": [ { "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_003a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012" }, { "abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_003b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023" }, { "abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_003c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023" } ], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003", "created_on": "2025-04-22 16:17:53.660578" }, "dependencies": [], "title": "Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f v003", "test-driver": "EquilibriumCrystalStructure__TD_457028483760_003", "species": [ "C", "Fe" ], "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883" ], "description": "Computes the equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guesses for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are used:\n1) a (angstrom): 11.8274, b/a: 0.4275665, c/a: 0.44659012, beta: 81.5056, y1: 0.41328487, x2: 0.8837067, y2: 0.70242178, z2: 0.094352322, x3: 0.9035336, y3: 0.93194864, z3: 0.4066338, x4: 0.78565419, y4: 0.39551601, z4: 0.29387664, obtained from OpenKIM Reference Data item RD_908245700773_000\n2) a (angstrom): 12.1357, b/a: 0.40989807, c/a: 0.43385219, beta: 78.1354, y1: 0.58118591, x2: 0.6160505, y2: 0.19947948, z2: 0.90490285, x3: 0.59809401, y3: 0.43498172, z3: 0.59873978, x4: 0.71184084, y4: 0.90265553, z4: 0.69440332, obtained from OpenKIM Reference Data item RD_196807244970_000", "disclaimer": "Computer generated", "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "kim-api-version": "2.3", "publication-year": "2025", "executables": [ "runner" ], "domain": "openkim.org", "matching-models": [ "standard-models" ], "created_on": "2025-04-22 16:18:03.246727" }, "subject": { "extended-id": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002", "short-id": "MO_427873955970_002", "kimid-prefix": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC", "kimid-typecode": "mo", "kimid-number": "427873955970", "kimid-version": "002", "kimid-version-as-integer": 2, "name": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC", "type": "mo", "kimnum": "427873955970", "version": 2, "shortcode": "MO_427873955970", "kimcode": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002", "path": "mo/MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002", "approved": true, "_id": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002", "makeable": true, "subject": true, "driver": { "extended-id": "MEAM_LAMMPS__MD_249792265679_002", "short-id": "MD_249792265679_002", "kimid-prefix": "MEAM_LAMMPS", "kimid-typecode": "md", "kimid-number": "249792265679", "kimid-version": "002", "kimid-version-as-integer": 2, "name": "MEAM_LAMMPS", "type": "md", "kimnum": "249792265679", "version": 2, "shortcode": "MD_249792265679", "kimcode": "MEAM_LAMMPS__MD_249792265679_002", "path": "md/MEAM_LAMMPS__MD_249792265679_002", "approved": true, "_id": "MEAM_LAMMPS__MD_249792265679_002", "makeable": true, "driver": true, "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", "developer": [ "553f9aa4-98a2-477b-852f-a65cd9e1ace3", "05936d64-2312-402a-9873-5b6799e9f6db", "6ee0e203-4072-42b5-97a0-cf937edf5de8", "d5c826b2-1048-431c-bab6-0347f1c80c45", "98b95738-bd12-4464-9ed8-862e8be644e9", "f15f5ddf-8896-4f23-a4de-d96898caab64", "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", "57339548-c8c4-4b8b-a24b-6cecf2787096", "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", "a00983fc-9660-4769-82b0-5b90133a74be" ], "doi": "10.25950/ee5eba52", "domain": "openkim.org", "executables": [], "implementer": [ "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "a8c5e51f-f163-4842-b527-9ac69c3d33e2", "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", "44969c60-361d-4f11-87b8-6a5e35597d34", "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", "e632a391-ea42-4bf6-8737-e71c296a067a" ], "kim-api-version": "2.2", "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "publication-year": "2023", "simulator-potential-compatibility": [ { "compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam" }, { "compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam/spline" }, { "compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam/sw/spline" } ], "source-citations": [ { "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", "doi": "10.1103/PhysRevB.40.6085", "journal": "Phys. Rev. B", "pages": "6085--6100", "recordkey": "MD_249792265679_002a", "recordtype": "article", "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", "volume": "40", "year": "1989" }, { "author": "Baskes, M.I.", "doi": "10.1103/PhysRevB.46.2727", "journal": "Phys. Rev. B", "pages": "2727--2742", "recordkey": "MD_249792265679_002b", "recordprimary": "recordprimary", "recordtype": "article", "title": "Modified embedded-atom potentials for cubic materials and impurities", "volume": "46", "year": "1992" }, { "author": "Lee, B.J. and Baskes, M.I.", "doi": "10.1103/PhysRevB.62.8564", "journal": "Phys. Rev. B", "pages": "8564--8567", "recordkey": "MD_249792265679_002c", "recordtype": "article", "title": "Second nearest-neighbor modified embedded-atom-method potential", "volume": "62", "year": "2000" }, { "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", "doi": "10.1088/0965-0393/8/6/305", "journal": "Model. Simul. Mat. Sci. Eng", "pages": "825--841", "recordkey": "MD_249792265679_002d", "recordtype": "article", "title": "Highly optimized empirical potential model of silicon", "volume": "8", "year": "2000" } ], "title": "The modified embedded atom method (MEAM) potential v002", "created_on": "2024-10-01 20:38:58.516366" }, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C#FeMnSiC)", "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "description": "The MEAM potential for the Fe, Mn, Si, and C system is developed by employing a hierarchical multiscale modeling paradigm to simulate low-alloy steels. Experimental information alongside first-principles calculations based on Density Functional Theory served as calibration data to develop and upscale the potential. The cohesive energy, lattice parameters, elastic constants, and vacancy and interstitial formation energies are used as target data for calibrating the single element potentials. The heat of formation and elastic constants of binary compounds and substitutional and interstitial formation energies serve as binary potential calibration data, while substitutional and interstitial pair binding energies aid in developing the ternary potential. Molecular dynamics simulations employing this model predict the thermal expansion coefficient, heat capacity, self-diffusion coefficients, and stacking fault energy for steel alloys comparable to those reported in the literature.\n \nNOTE: The parameters submitted with the journal article as supplementary material have a small error. The paramter files included with the KIM model are correct.", "developer": [ "fb4b4819-b552-478a-b934-af5a24128940", "05936d64-2312-402a-9873-5b6799e9f6db", "08f21f53-fae7-4185-8bdd-db3f2256e32a", "22938346-adc8-4a7a-8cb7-88b3b1266f9a", "4a2235de-5ee2-47cd-a334-2ae8f6ff6822", "72f3a403-51c6-43ba-b3a7-1177a9fc76eb", "53e43133-8a1e-4eba-b421-baa3cfca1621", "f4be9acd-d607-496c-852a-789b0f31a02e" ], "doi": "10.25950/5bec2aa2", "domain": "openkim.org", "executables": [], "kim-api-version": "2.2", "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "model-driver": "MEAM_LAMMPS__MD_249792265679_002", "potential-type": "meam", "publication-year": "2023", "source-citations": [ { "author": "Aslam, I. and Baskes, M.I. and Dickel, D.E. and Adibi, S. and Li, B. and Rhee, H. and {Asle Zaeem}, M. and Horstemeyer, M.F.", "doi": "10.1016/j.mtla.2019.100473", "journal": "Materialia", "month": "", "note": "", "number": "", "pages": "100473", "recordkey": "MO_427873955970_002a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Thermodynamic and kinetic behavior of low-alloy steels: An atomic level study using an {F}e-{M}n-{S}i-{C} modified embedded atom method ({MEAM}) potential", "volume": "8", "year": "2019" } ], "species": [ "Fe", "Mn", "Si", "C" ], "title": "MEAM Potential for the Fe-Mn-Si-C system developed by Aslam et al. (2019) v002", "created_on": "2023-05-09 18:54:19.083852" }, "test": "EquilibriumCrystalStructure_A2B5_mC28_15_f_e2f_CFe__TE_712723756130_003", "model": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002", "domain": "openkim.org", "test-result-id": "TE_712723756130_003-and-MO_427873955970_002-1750699546-tr", "created_on": "2025-06-23 18:22:03.178982", "dependencies": [] }, "created_on": "2025-06-23 18:22:03.178982", "inserted_on": "2025-06-23 18:23:25.908607", "latest": true }, { "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "instance-id": 4, "prototype-label": { "source-value": "A2B5_mC28_15_f_e2f" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 11.843507099731276, "source-unit": "angstrom", "si-unit": "m", "si-value": 1.184350709973128e-09 }, "parameter-names": { "source-value": [ "b/a", "c/a", "beta", "y1", "x2", "y2", "z2", "x3", "y3", "z3", "x4", "y4", "z4" ] }, "parameter-values": { "source-value": [ 0.4265347809192512, 0.37510319848122436, 83.49283453295551, 0.47021967030291256, 0.395425630706161, 0.81408992265328, 0.9896729644686286, 0.8998286653956107, 0.05899830762926072, 0.4605787341788612, 0.283769832212575, 0.05330815301940654, 0.20990314104063312 ] }, "cell-cauchy-stress": { "source-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], "source-unit": "eV/angstrom^3", "si-unit": "kg / m s^2", "si-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] }, "temperature": { "source-value": 0.0, "source-unit": "K", "si-unit": "K", "si-value": 0.0 }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_196807244970_000" ] ] }, "coordinates-file": { "source-value": "instance-4.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-4.poscar" }, "meta": { "uuid": "TE_712723756130_003-and-MO_427873955970_002-1750699546-tr", "path": "tr/TE_712723756130_003-and-MO_427873955970_002-1750699546-tr", "type": "tr", "_id": "TE_712723756130_003-and-MO_427873955970_002-1750699546-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_A2B5_mC28_15_f_e2f_CFe__TE_712723756130_003", "short-id": "TE_712723756130_003", "kimid-prefix": "EquilibriumCrystalStructure_A2B5_mC28_15_f_e2f_CFe", "kimid-typecode": "te", "kimid-number": "712723756130", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_A2B5_mC28_15_f_e2f_CFe", "type": "te", "kimnum": "712723756130", "version": 3, "shortcode": "TE_712723756130", "kimcode": "EquilibriumCrystalStructure_A2B5_mC28_15_f_e2f_CFe__TE_712723756130_003", "path": "te/EquilibriumCrystalStructure_A2B5_mC28_15_f_e2f_CFe__TE_712723756130_003", "approved": true, "_id": "EquilibriumCrystalStructure_A2B5_mC28_15_f_e2f_CFe__TE_712723756130_003", "makeable": true, "runner": true, "driver": { "extended-id": "EquilibriumCrystalStructure__TD_457028483760_003", "short-id": "TD_457028483760_003", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": 3, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_003", "path": "td/EquilibriumCrystalStructure__TD_457028483760_003", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_003", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8" ], "doi": "10.25950/866c7cfa", "domain": "openkim.org", "executables": [ "runner", "test_template/runner" ], "funding": [ { "award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/" } ], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": [ "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" ], "publication-year": "2025", "simulator-name": "ase", "source-citations": [ { "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_003a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012" }, { "abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_003b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023" }, { "abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_003c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023" } ], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003", "created_on": "2025-04-22 16:17:53.660578" }, "dependencies": [], "title": "Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f v003", "test-driver": "EquilibriumCrystalStructure__TD_457028483760_003", "species": [ "C", "Fe" ], "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883" ], "description": "Computes the equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guesses for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are used:\n1) a (angstrom): 11.8274, b/a: 0.4275665, c/a: 0.44659012, beta: 81.5056, y1: 0.41328487, x2: 0.8837067, y2: 0.70242178, z2: 0.094352322, x3: 0.9035336, y3: 0.93194864, z3: 0.4066338, x4: 0.78565419, y4: 0.39551601, z4: 0.29387664, obtained from OpenKIM Reference Data item RD_908245700773_000\n2) a (angstrom): 12.1357, b/a: 0.40989807, c/a: 0.43385219, beta: 78.1354, y1: 0.58118591, x2: 0.6160505, y2: 0.19947948, z2: 0.90490285, x3: 0.59809401, y3: 0.43498172, z3: 0.59873978, x4: 0.71184084, y4: 0.90265553, z4: 0.69440332, obtained from OpenKIM Reference Data item RD_196807244970_000", "disclaimer": "Computer generated", "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "kim-api-version": "2.3", "publication-year": "2025", "executables": [ "runner" ], "domain": "openkim.org", "matching-models": [ "standard-models" ], "created_on": "2025-04-22 16:18:03.246727" }, "subject": { "extended-id": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002", "short-id": "MO_427873955970_002", "kimid-prefix": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC", "kimid-typecode": "mo", "kimid-number": "427873955970", "kimid-version": "002", "kimid-version-as-integer": 2, "name": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC", "type": "mo", "kimnum": "427873955970", "version": 2, "shortcode": "MO_427873955970", "kimcode": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002", "path": "mo/MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002", "approved": true, "_id": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002", "makeable": true, "subject": true, "driver": { "extended-id": "MEAM_LAMMPS__MD_249792265679_002", "short-id": "MD_249792265679_002", "kimid-prefix": "MEAM_LAMMPS", "kimid-typecode": "md", "kimid-number": "249792265679", "kimid-version": "002", "kimid-version-as-integer": 2, "name": "MEAM_LAMMPS", "type": "md", "kimnum": "249792265679", "version": 2, "shortcode": "MD_249792265679", "kimcode": "MEAM_LAMMPS__MD_249792265679_002", "path": "md/MEAM_LAMMPS__MD_249792265679_002", "approved": true, "_id": "MEAM_LAMMPS__MD_249792265679_002", "makeable": true, "driver": true, "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", "developer": [ "553f9aa4-98a2-477b-852f-a65cd9e1ace3", "05936d64-2312-402a-9873-5b6799e9f6db", "6ee0e203-4072-42b5-97a0-cf937edf5de8", "d5c826b2-1048-431c-bab6-0347f1c80c45", "98b95738-bd12-4464-9ed8-862e8be644e9", "f15f5ddf-8896-4f23-a4de-d96898caab64", "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", "57339548-c8c4-4b8b-a24b-6cecf2787096", "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", "a00983fc-9660-4769-82b0-5b90133a74be" ], "doi": "10.25950/ee5eba52", "domain": "openkim.org", "executables": [], "implementer": [ "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "a8c5e51f-f163-4842-b527-9ac69c3d33e2", "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", "44969c60-361d-4f11-87b8-6a5e35597d34", "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", "e632a391-ea42-4bf6-8737-e71c296a067a" ], "kim-api-version": "2.2", "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "publication-year": "2023", "simulator-potential-compatibility": [ { "compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam" }, { "compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam/spline" }, { "compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam/sw/spline" } ], "source-citations": [ { "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", "doi": "10.1103/PhysRevB.40.6085", "journal": "Phys. Rev. B", "pages": "6085--6100", "recordkey": "MD_249792265679_002a", "recordtype": "article", "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", "volume": "40", "year": "1989" }, { "author": "Baskes, M.I.", "doi": "10.1103/PhysRevB.46.2727", "journal": "Phys. Rev. B", "pages": "2727--2742", "recordkey": "MD_249792265679_002b", "recordprimary": "recordprimary", "recordtype": "article", "title": "Modified embedded-atom potentials for cubic materials and impurities", "volume": "46", "year": "1992" }, { "author": "Lee, B.J. and Baskes, M.I.", "doi": "10.1103/PhysRevB.62.8564", "journal": "Phys. Rev. B", "pages": "8564--8567", "recordkey": "MD_249792265679_002c", "recordtype": "article", "title": "Second nearest-neighbor modified embedded-atom-method potential", "volume": "62", "year": "2000" }, { "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", "doi": "10.1088/0965-0393/8/6/305", "journal": "Model. Simul. Mat. Sci. Eng", "pages": "825--841", "recordkey": "MD_249792265679_002d", "recordtype": "article", "title": "Highly optimized empirical potential model of silicon", "volume": "8", "year": "2000" } ], "title": "The modified embedded atom method (MEAM) potential v002", "created_on": "2024-10-01 20:38:58.516366" }, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C#FeMnSiC)", "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "description": "The MEAM potential for the Fe, Mn, Si, and C system is developed by employing a hierarchical multiscale modeling paradigm to simulate low-alloy steels. Experimental information alongside first-principles calculations based on Density Functional Theory served as calibration data to develop and upscale the potential. The cohesive energy, lattice parameters, elastic constants, and vacancy and interstitial formation energies are used as target data for calibrating the single element potentials. The heat of formation and elastic constants of binary compounds and substitutional and interstitial formation energies serve as binary potential calibration data, while substitutional and interstitial pair binding energies aid in developing the ternary potential. Molecular dynamics simulations employing this model predict the thermal expansion coefficient, heat capacity, self-diffusion coefficients, and stacking fault energy for steel alloys comparable to those reported in the literature.\n \nNOTE: The parameters submitted with the journal article as supplementary material have a small error. The paramter files included with the KIM model are correct.", "developer": [ "fb4b4819-b552-478a-b934-af5a24128940", "05936d64-2312-402a-9873-5b6799e9f6db", "08f21f53-fae7-4185-8bdd-db3f2256e32a", "22938346-adc8-4a7a-8cb7-88b3b1266f9a", "4a2235de-5ee2-47cd-a334-2ae8f6ff6822", "72f3a403-51c6-43ba-b3a7-1177a9fc76eb", "53e43133-8a1e-4eba-b421-baa3cfca1621", "f4be9acd-d607-496c-852a-789b0f31a02e" ], "doi": "10.25950/5bec2aa2", "domain": "openkim.org", "executables": [], "kim-api-version": "2.2", "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "model-driver": "MEAM_LAMMPS__MD_249792265679_002", "potential-type": "meam", "publication-year": "2023", "source-citations": [ { "author": "Aslam, I. and Baskes, M.I. and Dickel, D.E. and Adibi, S. and Li, B. and Rhee, H. and {Asle Zaeem}, M. and Horstemeyer, M.F.", "doi": "10.1016/j.mtla.2019.100473", "journal": "Materialia", "month": "", "note": "", "number": "", "pages": "100473", "recordkey": "MO_427873955970_002a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Thermodynamic and kinetic behavior of low-alloy steels: An atomic level study using an {F}e-{M}n-{S}i-{C} modified embedded atom method ({MEAM}) potential", "volume": "8", "year": "2019" } ], "species": [ "Fe", "Mn", "Si", "C" ], "title": "MEAM Potential for the Fe-Mn-Si-C system developed by Aslam et al. (2019) v002", "created_on": "2023-05-09 18:54:19.083852" }, "test": "EquilibriumCrystalStructure_A2B5_mC28_15_f_e2f_CFe__TE_712723756130_003", "model": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002", "domain": "openkim.org", "test-result-id": "TE_712723756130_003-and-MO_427873955970_002-1750699546-tr", "created_on": "2025-06-23 18:22:03.178982", "dependencies": [] }, "created_on": "2025-06-23 18:22:03.178982", "inserted_on": "2025-06-23 18:23:26.325671", "latest": true } ] NOTE: The configuration you provided has a maximum force component 0.006438486352677519 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. NOTE: The configuration you provided has a maximum stress component 0.00012765769859687898 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Performing energy scan... Pressure: 0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:04:23 -68.944568 0.030831 LBFGSLineSearch: 1 00:04:25 -68.944614 0.045585 LBFGSLineSearch: 2 00:04:27 -68.944929 0.029935 LBFGSLineSearch: 3 00:04:28 -68.944998 0.015996 LBFGSLineSearch: 4 00:04:29 -68.945030 0.012996 LBFGSLineSearch: 5 00:04:30 -68.945074 0.025992 LBFGSLineSearch: 6 00:04:31 -68.945130 0.008025 LBFGSLineSearch: 7 00:04:33 -68.945158 0.007930 LBFGSLineSearch: 8 00:04:34 -68.945169 0.005236 LBFGSLineSearch: 9 00:04:36 -68.945172 0.005104 LBFGSLineSearch: 10 00:04:37 -68.945179 0.004778 LBFGSLineSearch: 11 00:04:38 -68.945184 0.004139 LBFGSLineSearch: 12 00:04:40 -68.945190 0.004199 LBFGSLineSearch: 13 00:04:41 -68.945192 0.000794 LBFGSLineSearch: 14 00:04:42 -68.945192 0.000619 LBFGSLineSearch: 15 00:04:44 -68.945192 0.000621 LBFGSLineSearch: 16 00:04:45 -68.945192 0.000507 LBFGSLineSearch: 17 00:04:45 -68.945192 0.000277 LBFGSLineSearch: 18 00:04:46 -68.945192 0.000197 LBFGSLineSearch: 19 00:04:47 -68.945192 0.000145 LBFGSLineSearch: 20 00:04:49 -68.945192 0.000104 LBFGSLineSearch: 21 00:04:52 -68.945192 0.000068 LBFGSLineSearch: 22 00:04:54 -68.945192 0.000026 LBFGSLineSearch: 23 00:04:57 -68.945192 0.000012 LBFGSLineSearch: 24 00:04:58 -68.945192 0.000000 Minimization converged after 24 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:05:07 -68.894596 0.003614 LBFGSLineSearch: 1 00:05:09 -68.894602 0.002340 LBFGSLineSearch: 2 00:05:10 -68.894603 0.003376 LBFGSLineSearch: 3 00:05:11 -68.894603 0.001502 LBFGSLineSearch: 4 00:05:12 -68.894604 0.003370 LBFGSLineSearch: 5 00:05:13 -68.894605 0.000929 LBFGSLineSearch: 6 00:05:15 -68.894605 0.001027 LBFGSLineSearch: 7 00:05:16 -68.894605 0.000741 LBFGSLineSearch: 8 00:05:17 -68.894605 0.000651 LBFGSLineSearch: 9 00:05:19 -68.894605 0.000741 LBFGSLineSearch: 10 00:05:20 -68.894605 0.000398 LBFGSLineSearch: 11 00:05:21 -68.894605 0.000488 LBFGSLineSearch: 12 00:05:23 -68.894606 0.000431 LBFGSLineSearch: 13 00:05:24 -68.894606 0.000236 LBFGSLineSearch: 14 00:05:25 -68.894606 0.000118 LBFGSLineSearch: 15 00:05:27 -68.894606 0.000078 LBFGSLineSearch: 16 00:05:28 -68.894606 0.000064 LBFGSLineSearch: 17 00:05:29 -68.894606 0.000053 LBFGSLineSearch: 18 00:05:30 -68.894606 0.000025 LBFGSLineSearch: 19 00:05:32 -68.894606 0.000021 LBFGSLineSearch: 20 00:05:33 -68.894606 0.000017 LBFGSLineSearch: 21 00:05:35 -68.894606 0.000010 Minimization converged after 21 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:05:44 -68.837835 0.004062 LBFGSLineSearch: 1 00:05:45 -68.837842 0.002629 LBFGSLineSearch: 2 00:05:46 -68.837842 0.003818 LBFGSLineSearch: 3 00:05:47 -68.837843 0.001694 LBFGSLineSearch: 4 00:05:49 -68.837844 0.003794 LBFGSLineSearch: 5 00:05:50 -68.837845 0.001042 LBFGSLineSearch: 6 00:05:51 -68.837846 0.001133 LBFGSLineSearch: 7 00:05:54 -68.837846 0.000831 LBFGSLineSearch: 8 00:05:55 -68.837846 0.000740 LBFGSLineSearch: 9 00:05:56 -68.837846 0.000800 LBFGSLineSearch: 10 00:05:58 -68.837846 0.000462 LBFGSLineSearch: 11 00:05:58 -68.837846 0.000552 LBFGSLineSearch: 12 00:06:00 -68.837846 0.000502 LBFGSLineSearch: 13 00:06:01 -68.837846 0.000225 LBFGSLineSearch: 14 00:06:03 -68.837846 0.000103 LBFGSLineSearch: 15 00:06:06 -68.837846 0.000074 LBFGSLineSearch: 16 00:06:07 -68.837846 0.000078 LBFGSLineSearch: 17 00:06:08 -68.837846 0.000027 LBFGSLineSearch: 18 00:06:11 -68.837846 0.000020 LBFGSLineSearch: 19 00:06:14 -68.837846 0.000024 LBFGSLineSearch: 20 00:06:17 -68.837846 0.000011 LBFGSLineSearch: 21 00:06:21 -68.837846 0.000007 Minimization converged after 21 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:06:31 -68.774149 0.004552 LBFGSLineSearch: 1 00:06:35 -68.774158 0.002961 LBFGSLineSearch: 2 00:06:37 -68.774159 0.003376 LBFGSLineSearch: 3 00:06:39 -68.774160 0.002094 LBFGSLineSearch: 4 00:06:42 -68.774162 0.002129 LBFGSLineSearch: 5 00:06:44 -68.774162 0.001465 LBFGSLineSearch: 6 00:06:47 -68.774163 0.000924 LBFGSLineSearch: 7 00:06:50 -68.774163 0.001311 LBFGSLineSearch: 8 00:06:52 -68.774163 0.000834 LBFGSLineSearch: 9 00:06:54 -68.774163 0.000768 LBFGSLineSearch: 10 00:06:56 -68.774163 0.000533 LBFGSLineSearch: 11 00:06:59 -68.774163 0.000619 LBFGSLineSearch: 12 00:07:02 -68.774164 0.000570 LBFGSLineSearch: 13 00:07:05 -68.774164 0.000181 LBFGSLineSearch: 14 00:07:08 -68.774164 0.000118 LBFGSLineSearch: 15 00:07:11 -68.774164 0.000083 LBFGSLineSearch: 16 00:07:13 -68.774164 0.000039 LBFGSLineSearch: 17 00:07:16 -68.774164 0.000037 LBFGSLineSearch: 18 00:07:18 -68.774164 0.000023 LBFGSLineSearch: 19 00:07:20 -68.774164 0.000022 LBFGSLineSearch: 20 00:07:24 -68.774164 0.000014 LBFGSLineSearch: 21 00:07:28 -68.774164 0.000000 Minimization converged after 21 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:07:36 -68.702699 0.005105 LBFGSLineSearch: 1 00:07:40 -68.702711 0.003310 LBFGSLineSearch: 2 00:07:43 -68.702711 0.004822 LBFGSLineSearch: 3 00:07:46 -68.702713 0.002133 LBFGSLineSearch: 4 00:07:48 -68.702714 0.004787 LBFGSLineSearch: 5 00:07:51 -68.702715 0.001309 LBFGSLineSearch: 6 00:07:54 -68.702716 0.001450 LBFGSLineSearch: 7 00:07:56 -68.702716 0.001040 LBFGSLineSearch: 8 00:08:00 -68.702717 0.000847 LBFGSLineSearch: 9 00:08:02 -68.702717 0.000782 LBFGSLineSearch: 10 00:08:04 -68.702717 0.000693 LBFGSLineSearch: 11 00:08:07 -68.702717 0.000843 LBFGSLineSearch: 12 00:08:10 -68.702717 0.000373 LBFGSLineSearch: 13 00:08:14 -68.702717 0.000126 LBFGSLineSearch: 14 00:08:17 -68.702717 0.000130 LBFGSLineSearch: 15 00:08:20 -68.702717 0.000044 LBFGSLineSearch: 16 00:08:23 -68.702717 0.000026 LBFGSLineSearch: 17 00:08:26 -68.702717 0.000026 LBFGSLineSearch: 18 00:08:29 -68.702717 0.000017 LBFGSLineSearch: 19 00:08:31 -68.702717 0.000022 LBFGSLineSearch: 20 00:08:34 -68.702717 0.000000 Minimization converged after 20 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:08:42 -68.622542 0.005727 LBFGSLineSearch: 1 00:08:46 -68.622557 0.003716 LBFGSLineSearch: 2 00:08:47 -68.622557 0.005482 LBFGSLineSearch: 3 00:08:49 -68.622559 0.002405 LBFGSLineSearch: 4 00:08:50 -68.622561 0.005406 LBFGSLineSearch: 5 00:08:52 -68.622563 0.001471 LBFGSLineSearch: 6 00:08:53 -68.622564 0.001622 LBFGSLineSearch: 7 00:08:54 -68.622564 0.001163 LBFGSLineSearch: 8 00:08:55 -68.622564 0.000947 LBFGSLineSearch: 9 00:08:56 -68.622564 0.001034 LBFGSLineSearch: 10 00:08:58 -68.622565 0.000821 LBFGSLineSearch: 11 00:08:59 -68.622565 0.000586 LBFGSLineSearch: 12 00:09:00 -68.622565 0.000143 LBFGSLineSearch: 13 00:09:01 -68.622565 0.000157 LBFGSLineSearch: 14 00:09:01 -68.622565 0.000062 LBFGSLineSearch: 15 00:09:02 -68.622565 0.000050 LBFGSLineSearch: 16 00:09:03 -68.622565 0.000032 LBFGSLineSearch: 17 00:09:04 -68.622565 0.000026 LBFGSLineSearch: 18 00:09:05 -68.622565 0.000020 LBFGSLineSearch: 19 00:09:08 -68.622565 0.000000 Minimization converged after 19 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:09:17 -68.532623 0.006424 LBFGSLineSearch: 1 00:09:19 -68.532642 0.004171 LBFGSLineSearch: 2 00:09:20 -68.532642 0.006214 LBFGSLineSearch: 3 00:09:21 -68.532645 0.002708 LBFGSLineSearch: 4 00:09:22 -68.532647 0.006095 LBFGSLineSearch: 5 00:09:23 -68.532649 0.001652 LBFGSLineSearch: 6 00:09:24 -68.532651 0.001816 LBFGSLineSearch: 7 00:09:26 -68.532651 0.001300 LBFGSLineSearch: 8 00:09:27 -68.532651 0.001058 LBFGSLineSearch: 9 00:09:28 -68.532651 0.001146 LBFGSLineSearch: 10 00:09:31 -68.532652 0.000920 LBFGSLineSearch: 11 00:09:31 -68.532652 0.000658 LBFGSLineSearch: 12 00:09:32 -68.532652 0.000160 LBFGSLineSearch: 13 00:09:33 -68.532652 0.000161 LBFGSLineSearch: 14 00:09:34 -68.532652 0.000081 LBFGSLineSearch: 15 00:09:36 -68.532652 0.000057 LBFGSLineSearch: 16 00:09:38 -68.532652 0.000033 LBFGSLineSearch: 17 00:09:39 -68.532652 0.000033 LBFGSLineSearch: 18 00:09:40 -68.532652 0.000021 LBFGSLineSearch: 19 00:09:41 -68.532652 0.000000 Minimization converged after 19 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:09:49 -68.431761 0.007207 LBFGSLineSearch: 1 00:09:53 -68.431784 0.004682 LBFGSLineSearch: 2 00:09:54 -68.431785 0.007069 LBFGSLineSearch: 3 00:09:56 -68.431788 0.003051 LBFGSLineSearch: 4 00:09:59 -68.431791 0.006883 LBFGSLineSearch: 5 00:10:02 -68.431794 0.001857 LBFGSLineSearch: 6 00:10:03 -68.431795 0.002037 LBFGSLineSearch: 7 00:10:04 -68.431796 0.001453 LBFGSLineSearch: 8 00:10:06 -68.431796 0.001182 LBFGSLineSearch: 9 00:10:07 -68.431796 0.001093 LBFGSLineSearch: 10 00:10:08 -68.431797 0.000973 LBFGSLineSearch: 11 00:10:08 -68.431797 0.001209 LBFGSLineSearch: 12 00:10:09 -68.431797 0.000532 LBFGSLineSearch: 13 00:10:10 -68.431797 0.000178 LBFGSLineSearch: 14 00:10:10 -68.431797 0.000326 LBFGSLineSearch: 15 00:10:11 -68.431797 0.000132 LBFGSLineSearch: 16 00:10:13 -68.431797 0.000064 LBFGSLineSearch: 17 00:10:14 -68.431797 0.000046 LBFGSLineSearch: 18 00:10:16 -68.431797 0.000037 LBFGSLineSearch: 19 00:10:19 -68.431797 0.000023 LBFGSLineSearch: 20 00:10:22 -68.431797 0.000004 Minimization converged after 20 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:10:32 -68.318632 0.008084 LBFGSLineSearch: 1 00:10:33 -68.318662 0.005260 LBFGSLineSearch: 2 00:10:34 -68.318663 0.007393 LBFGSLineSearch: 3 00:10:35 -68.318667 0.003343 LBFGSLineSearch: 4 00:10:37 -68.318670 0.007393 LBFGSLineSearch: 5 00:10:39 -68.318674 0.002026 LBFGSLineSearch: 6 00:10:39 -68.318676 0.002326 LBFGSLineSearch: 7 00:10:40 -68.318676 0.001617 LBFGSLineSearch: 8 00:10:42 -68.318677 0.001316 LBFGSLineSearch: 9 00:10:44 -68.318677 0.001396 LBFGSLineSearch: 10 00:10:46 -68.318677 0.001221 LBFGSLineSearch: 11 00:10:49 -68.318678 0.000808 LBFGSLineSearch: 12 00:10:51 -68.318678 0.000198 LBFGSLineSearch: 13 00:10:52 -68.318678 0.000180 LBFGSLineSearch: 14 00:10:53 -68.318678 0.000136 LBFGSLineSearch: 15 00:10:54 -68.318678 0.000072 LBFGSLineSearch: 16 00:10:56 -68.318678 0.000061 LBFGSLineSearch: 17 00:10:58 -68.318678 0.000042 LBFGSLineSearch: 18 00:11:00 -68.318678 0.000043 LBFGSLineSearch: 19 00:11:01 -68.318678 0.000026 LBFGSLineSearch: 20 00:11:02 -68.318678 0.000012 LBFGSLineSearch: 21 00:11:04 -68.318678 0.000000 Minimization converged after 21 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:11:13 -68.191757 0.009066 LBFGSLineSearch: 1 00:11:15 -68.191795 0.005902 LBFGSLineSearch: 2 00:11:16 -68.191796 0.009030 LBFGSLineSearch: 3 00:11:17 -68.191801 0.003858 LBFGSLineSearch: 4 00:11:19 -68.191805 0.008727 LBFGSLineSearch: 5 00:11:22 -68.191810 0.002336 LBFGSLineSearch: 6 00:11:25 -68.191812 0.002555 LBFGSLineSearch: 7 00:11:25 -68.191813 0.001811 LBFGSLineSearch: 8 00:11:26 -68.191813 0.001472 LBFGSLineSearch: 9 00:11:26 -68.191814 0.001359 LBFGSLineSearch: 10 00:11:27 -68.191814 0.001218 LBFGSLineSearch: 11 00:11:29 -68.191814 0.001529 LBFGSLineSearch: 12 00:11:29 -68.191815 0.000664 LBFGSLineSearch: 13 00:11:30 -68.191815 0.000223 LBFGSLineSearch: 14 00:11:31 -68.191815 0.000301 LBFGSLineSearch: 15 00:11:31 -68.191815 0.000136 LBFGSLineSearch: 16 00:11:32 -68.191815 0.000067 LBFGSLineSearch: 17 00:11:33 -68.191815 0.000067 LBFGSLineSearch: 18 00:11:33 -68.191815 0.000048 LBFGSLineSearch: 19 00:11:34 -68.191815 0.000039 LBFGSLineSearch: 20 00:11:35 -68.191815 0.000028 LBFGSLineSearch: 21 00:11:36 -68.191815 0.000010 LBFGSLineSearch: 22 00:11:36 -68.191815 0.000000 Minimization converged after 22 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:11:44 -68.049480 0.010167 LBFGSLineSearch: 1 00:11:46 -68.049527 0.006626 LBFGSLineSearch: 2 00:11:47 -68.049529 0.010251 LBFGSLineSearch: 3 00:11:48 -68.049535 0.004340 LBFGSLineSearch: 4 00:11:50 -68.049540 0.009846 LBFGSLineSearch: 5 00:11:52 -68.049546 0.002623 LBFGSLineSearch: 6 00:11:54 -68.049549 0.002862 LBFGSLineSearch: 7 00:11:55 -68.049550 0.002020 LBFGSLineSearch: 8 00:11:58 -68.049550 0.001642 LBFGSLineSearch: 9 00:12:00 -68.049551 0.001515 LBFGSLineSearch: 10 00:12:01 -68.049551 0.001360 LBFGSLineSearch: 11 00:12:03 -68.049552 0.001719 LBFGSLineSearch: 12 00:12:04 -68.049552 0.000743 LBFGSLineSearch: 13 00:12:05 -68.049552 0.000251 LBFGSLineSearch: 14 00:12:06 -68.049552 0.000287 LBFGSLineSearch: 15 00:12:07 -68.049552 0.000095 LBFGSLineSearch: 16 00:12:08 -68.049552 0.000076 LBFGSLineSearch: 17 00:12:09 -68.049552 0.000055 LBFGSLineSearch: 18 00:12:10 -68.049552 0.000035 LBFGSLineSearch: 19 00:12:12 -68.049552 0.000019 LBFGSLineSearch: 20 00:12:15 -68.049552 0.000000 Minimization converged after 20 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:12:24 -67.889949 0.011400 LBFGSLineSearch: 1 00:12:25 -67.890007 0.007439 LBFGSLineSearch: 2 00:12:25 -67.890010 0.011648 LBFGSLineSearch: 3 00:12:26 -67.890017 0.004881 LBFGSLineSearch: 4 00:12:28 -67.890023 0.011114 LBFGSLineSearch: 5 00:12:30 -67.890031 0.002948 LBFGSLineSearch: 6 00:12:31 -67.890035 0.003203 LBFGSLineSearch: 7 00:12:33 -67.890036 0.002254 LBFGSLineSearch: 8 00:12:34 -67.890037 0.001828 LBFGSLineSearch: 9 00:12:36 -67.890037 0.001687 LBFGSLineSearch: 10 00:12:36 -67.890038 0.001518 LBFGSLineSearch: 11 00:12:37 -67.890039 0.001931 LBFGSLineSearch: 12 00:12:38 -67.890039 0.000830 LBFGSLineSearch: 13 00:12:39 -67.890039 0.000281 LBFGSLineSearch: 14 00:12:40 -67.890039 0.000270 LBFGSLineSearch: 15 00:12:42 -67.890039 0.000186 LBFGSLineSearch: 16 00:12:43 -67.890039 0.000094 LBFGSLineSearch: 17 00:12:43 -67.890039 0.000065 LBFGSLineSearch: 18 00:12:44 -67.890039 0.000059 LBFGSLineSearch: 19 00:12:44 -67.890039 0.000041 LBFGSLineSearch: 20 00:12:45 -67.890039 0.000038 LBFGSLineSearch: 21 00:12:46 -67.890039 0.000001 Minimization converged after 21 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:12:56 -67.711093 0.012782 LBFGSLineSearch: 1 00:12:58 -67.711167 0.008343 LBFGSLineSearch: 2 00:13:00 -67.711170 0.013251 LBFGSLineSearch: 3 00:13:01 -67.711178 0.005482 LBFGSLineSearch: 4 00:13:02 -67.711187 0.012547 LBFGSLineSearch: 5 00:13:05 -67.711197 0.003315 LBFGSLineSearch: 6 00:13:08 -67.711201 0.003582 LBFGSLineSearch: 7 00:13:11 -67.711203 0.002514 LBFGSLineSearch: 8 00:13:11 -67.711203 0.002034 LBFGSLineSearch: 9 00:13:12 -67.711204 0.001878 LBFGSLineSearch: 10 00:13:13 -67.711205 0.001691 LBFGSLineSearch: 11 00:13:15 -67.711206 0.002169 LBFGSLineSearch: 12 00:13:16 -67.711206 0.000924 LBFGSLineSearch: 13 00:13:17 -67.711206 0.000316 LBFGSLineSearch: 14 00:13:18 -67.711206 0.000269 LBFGSLineSearch: 15 00:13:19 -67.711207 0.000370 LBFGSLineSearch: 16 00:13:19 -67.711207 0.000104 LBFGSLineSearch: 17 00:13:21 -67.711207 0.000113 LBFGSLineSearch: 18 00:13:24 -67.711207 0.000069 LBFGSLineSearch: 19 00:13:26 -67.711207 0.000062 LBFGSLineSearch: 20 00:13:28 -67.711207 0.000040 LBFGSLineSearch: 21 00:13:30 -67.711207 0.000036 LBFGSLineSearch: 22 00:13:31 -67.711207 0.000000 Minimization converged after 22 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:13:39 -67.510600 0.014329 LBFGSLineSearch: 1 00:13:40 -67.510692 0.009339 LBFGSLineSearch: 2 00:13:41 -67.510696 0.015097 LBFGSLineSearch: 3 00:13:42 -67.510707 0.006147 LBFGSLineSearch: 4 00:13:43 -67.510718 0.014168 LBFGSLineSearch: 5 00:13:44 -67.510730 0.003731 LBFGSLineSearch: 6 00:13:45 -67.510736 0.004004 LBFGSLineSearch: 7 00:13:47 -67.510738 0.002803 LBFGSLineSearch: 8 00:13:50 -67.510738 0.002259 LBFGSLineSearch: 9 00:13:51 -67.510739 0.002093 LBFGSLineSearch: 10 00:13:52 -67.510740 0.001883 LBFGSLineSearch: 11 00:13:53 -67.510741 0.002130 LBFGSLineSearch: 12 00:13:54 -67.510742 0.001769 LBFGSLineSearch: 13 00:13:56 -67.510742 0.000938 LBFGSLineSearch: 14 00:13:56 -67.510742 0.000538 LBFGSLineSearch: 15 00:13:57 -67.510742 0.000302 LBFGSLineSearch: 16 00:13:58 -67.510742 0.000320 LBFGSLineSearch: 17 00:13:59 -67.510742 0.000266 LBFGSLineSearch: 18 00:14:00 -67.510742 0.000190 LBFGSLineSearch: 19 00:14:01 -67.510742 0.000102 LBFGSLineSearch: 20 00:14:01 -67.510742 0.000081 LBFGSLineSearch: 21 00:14:02 -67.510742 0.000080 LBFGSLineSearch: 22 00:14:03 -67.510742 0.000070 LBFGSLineSearch: 23 00:14:04 -67.510742 0.000053 LBFGSLineSearch: 24 00:14:07 -67.510742 0.000037 LBFGSLineSearch: 25 00:14:10 -67.510742 0.000039 LBFGSLineSearch: 26 00:14:11 -67.510742 0.000001 Minimization converged after 26 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:14:20 -67.285888 0.016062 LBFGSLineSearch: 1 00:14:22 -67.286003 0.010454 LBFGSLineSearch: 2 00:14:23 -67.286007 0.017196 LBFGSLineSearch: 3 00:14:24 -67.286022 0.006890 LBFGSLineSearch: 4 00:14:25 -67.286035 0.016002 LBFGSLineSearch: 5 00:14:26 -67.286050 0.004199 LBFGSLineSearch: 6 00:14:28 -67.286058 0.004477 LBFGSLineSearch: 7 00:14:29 -67.286060 0.003122 LBFGSLineSearch: 8 00:14:32 -67.286060 0.002505 LBFGSLineSearch: 9 00:14:35 -67.286062 0.002331 LBFGSLineSearch: 10 00:14:37 -67.286063 0.002971 LBFGSLineSearch: 11 00:14:40 -67.286065 0.002460 LBFGSLineSearch: 12 00:14:41 -67.286065 0.001040 LBFGSLineSearch: 13 00:14:42 -67.286065 0.000374 LBFGSLineSearch: 14 00:14:42 -67.286065 0.000361 LBFGSLineSearch: 15 00:14:43 -67.286065 0.000562 LBFGSLineSearch: 16 00:14:44 -67.286065 0.000214 LBFGSLineSearch: 17 00:14:46 -67.286065 0.000114 LBFGSLineSearch: 18 00:14:48 -67.286065 0.000124 LBFGSLineSearch: 19 00:14:50 -67.286065 0.000086 LBFGSLineSearch: 20 00:14:51 -67.286065 0.000047 LBFGSLineSearch: 21 00:14:54 -67.286065 0.000063 LBFGSLineSearch: 22 00:14:55 -67.286065 0.000007 Minimization converged after 22 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:15:04 -67.034073 0.018002 LBFGSLineSearch: 1 00:15:06 -67.034217 0.011689 LBFGSLineSearch: 2 00:15:07 -67.034223 0.019588 LBFGSLineSearch: 3 00:15:07 -67.034241 0.007722 LBFGSLineSearch: 4 00:15:09 -67.034254 0.011711 LBFGSLineSearch: 5 00:15:10 -67.034258 0.011949 LBFGSLineSearch: 6 00:15:10 -67.034268 0.007056 LBFGSLineSearch: 7 00:15:11 -67.034269 0.009010 LBFGSLineSearch: 8 00:15:13 -67.034270 0.005153 LBFGSLineSearch: 9 00:15:15 -67.034272 0.002797 LBFGSLineSearch: 10 00:15:18 -67.034273 0.002019 LBFGSLineSearch: 11 00:15:20 -67.034273 0.001677 LBFGSLineSearch: 12 00:15:21 -67.034274 0.001225 LBFGSLineSearch: 13 00:15:22 -67.034274 0.001405 LBFGSLineSearch: 14 00:15:23 -67.034275 0.001383 LBFGSLineSearch: 15 00:15:24 -67.034275 0.000748 LBFGSLineSearch: 16 00:15:25 -67.034275 0.000495 LBFGSLineSearch: 17 00:15:26 -67.034275 0.000466 LBFGSLineSearch: 18 00:15:26 -67.034275 0.000378 LBFGSLineSearch: 19 00:15:28 -67.034275 0.000259 LBFGSLineSearch: 20 00:15:30 -67.034275 0.000182 LBFGSLineSearch: 21 00:15:32 -67.034275 0.000167 LBFGSLineSearch: 22 00:15:33 -67.034275 0.000104 LBFGSLineSearch: 23 00:15:34 -67.034275 0.000060 LBFGSLineSearch: 24 00:15:35 -67.034275 0.000049 LBFGSLineSearch: 25 00:15:36 -67.034275 0.000038 LBFGSLineSearch: 26 00:15:37 -67.034275 0.000024 LBFGSLineSearch: 27 00:15:39 -67.034275 0.000002 Minimization converged after 27 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:15:47 -66.751845 0.020174 LBFGSLineSearch: 1 00:15:48 -66.752025 0.013192 LBFGSLineSearch: 2 00:15:51 -66.752027 0.006995 LBFGSLineSearch: 3 00:15:52 -66.752037 0.012136 LBFGSLineSearch: 4 00:15:53 -66.752041 0.007094 LBFGSLineSearch: 5 00:15:54 -66.752045 0.002744 LBFGSLineSearch: 6 00:15:55 -66.752046 0.003146 LBFGSLineSearch: 7 00:15:56 -66.752048 0.001869 LBFGSLineSearch: 8 00:15:57 -66.752048 0.001726 LBFGSLineSearch: 9 00:15:58 -66.752049 0.001810 LBFGSLineSearch: 10 00:15:59 -66.752050 0.001215 LBFGSLineSearch: 11 00:15:59 -66.752050 0.001131 LBFGSLineSearch: 12 00:16:00 -66.752050 0.000869 LBFGSLineSearch: 13 00:16:01 -66.752050 0.000487 LBFGSLineSearch: 14 00:16:02 -66.752050 0.000454 LBFGSLineSearch: 15 00:16:04 -66.752050 0.000543 LBFGSLineSearch: 16 00:16:06 -66.752051 0.000271 LBFGSLineSearch: 17 00:16:08 -66.752051 0.000172 LBFGSLineSearch: 18 00:16:08 -66.752051 0.000182 LBFGSLineSearch: 19 00:16:09 -66.752051 0.000179 LBFGSLineSearch: 20 00:16:10 -66.752051 0.000086 LBFGSLineSearch: 21 00:16:11 -66.752051 0.000036 LBFGSLineSearch: 22 00:16:12 -66.752051 0.000021 LBFGSLineSearch: 23 00:16:15 -66.752051 0.000000 Minimization converged after 23 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:16:23 -66.435495 0.022611 LBFGSLineSearch: 1 00:16:24 -66.435720 0.014621 LBFGSLineSearch: 2 00:16:25 -66.435724 0.007842 LBFGSLineSearch: 3 00:16:26 -66.435736 0.013406 LBFGSLineSearch: 4 00:16:27 -66.435740 0.008066 LBFGSLineSearch: 5 00:16:29 -66.435744 0.003313 LBFGSLineSearch: 6 00:16:30 -66.435746 0.003222 LBFGSLineSearch: 7 00:16:31 -66.435747 0.003060 LBFGSLineSearch: 8 00:16:32 -66.435749 0.002167 LBFGSLineSearch: 9 00:16:32 -66.435750 0.001602 LBFGSLineSearch: 10 00:16:33 -66.435751 0.001967 LBFGSLineSearch: 11 00:16:34 -66.435752 0.001791 LBFGSLineSearch: 12 00:16:35 -66.435752 0.000845 LBFGSLineSearch: 13 00:16:36 -66.435752 0.000728 LBFGSLineSearch: 14 00:16:37 -66.435752 0.000495 LBFGSLineSearch: 15 00:16:38 -66.435753 0.000656 LBFGSLineSearch: 16 00:16:39 -66.435753 0.000306 LBFGSLineSearch: 17 00:16:40 -66.435753 0.000210 LBFGSLineSearch: 18 00:16:41 -66.435753 0.000050 LBFGSLineSearch: 19 00:16:42 -66.435753 0.000037 LBFGSLineSearch: 20 00:16:43 -66.435753 0.000001 Minimization converged after 20 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:16:51 -66.081009 0.025339 LBFGSLineSearch: 1 00:16:52 -66.081290 0.016264 LBFGSLineSearch: 2 00:16:52 -66.081294 0.008773 LBFGSLineSearch: 3 00:16:53 -66.081310 0.014890 LBFGSLineSearch: 4 00:16:54 -66.081315 0.009125 LBFGSLineSearch: 5 00:16:55 -66.081320 0.003717 LBFGSLineSearch: 6 00:16:56 -66.081323 0.003624 LBFGSLineSearch: 7 00:16:57 -66.081324 0.003447 LBFGSLineSearch: 8 00:16:58 -66.081327 0.002437 LBFGSLineSearch: 9 00:17:01 -66.081328 0.001820 LBFGSLineSearch: 10 00:17:04 -66.081329 0.002303 LBFGSLineSearch: 11 00:17:07 -66.081330 0.001860 LBFGSLineSearch: 12 00:17:08 -66.081331 0.000841 LBFGSLineSearch: 13 00:17:10 -66.081331 0.000807 LBFGSLineSearch: 14 00:17:14 -66.081331 0.000550 LBFGSLineSearch: 15 00:17:17 -66.081331 0.000686 LBFGSLineSearch: 16 00:17:20 -66.081331 0.000340 LBFGSLineSearch: 17 00:17:21 -66.081331 0.000235 LBFGSLineSearch: 18 00:17:22 -66.081331 0.000048 LBFGSLineSearch: 19 00:17:25 -66.081331 0.000034 LBFGSLineSearch: 20 00:17:27 -66.081331 0.000001 Minimization converged after 20 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:17:36 -65.683867 0.028390 LBFGSLineSearch: 1 00:17:40 -65.684219 0.018187 LBFGSLineSearch: 2 00:17:41 -65.684224 0.009792 LBFGSLineSearch: 3 00:17:43 -65.684243 0.016597 LBFGSLineSearch: 4 00:17:45 -65.684250 0.010284 LBFGSLineSearch: 5 00:17:48 -65.684256 0.004172 LBFGSLineSearch: 6 00:17:49 -65.684259 0.004077 LBFGSLineSearch: 7 00:17:50 -65.684261 0.003885 LBFGSLineSearch: 8 00:17:51 -65.684264 0.002739 LBFGSLineSearch: 9 00:17:51 -65.684265 0.002070 LBFGSLineSearch: 10 00:17:52 -65.684267 0.002715 LBFGSLineSearch: 11 00:17:53 -65.684269 0.001885 LBFGSLineSearch: 12 00:17:54 -65.684269 0.001109 LBFGSLineSearch: 13 00:17:56 -65.684269 0.000873 LBFGSLineSearch: 14 00:17:57 -65.684269 0.000622 LBFGSLineSearch: 15 00:17:59 -65.684270 0.000770 LBFGSLineSearch: 16 00:18:00 -65.684270 0.000399 LBFGSLineSearch: 17 00:18:02 -65.684270 0.000338 LBFGSLineSearch: 18 00:18:03 -65.684270 0.000243 LBFGSLineSearch: 19 00:18:04 -65.684270 0.000276 LBFGSLineSearch: 20 00:18:05 -65.684270 0.000176 LBFGSLineSearch: 21 00:18:07 -65.684270 0.000087 LBFGSLineSearch: 22 00:18:10 -65.684270 0.000016 LBFGSLineSearch: 23 00:18:10 -65.684270 0.000000 Minimization converged after 23 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:18:18 -65.239034 0.031803 LBFGSLineSearch: 1 00:18:19 -65.239473 0.020385 LBFGSLineSearch: 2 00:18:20 -65.239479 0.010916 LBFGSLineSearch: 3 00:18:21 -65.239504 0.018267 LBFGSLineSearch: 4 00:18:23 -65.239512 0.011731 LBFGSLineSearch: 5 00:18:24 -65.239520 0.004677 LBFGSLineSearch: 6 00:18:25 -65.239524 0.004586 LBFGSLineSearch: 7 00:18:27 -65.239526 0.004381 LBFGSLineSearch: 8 00:18:29 -65.239530 0.003083 LBFGSLineSearch: 9 00:18:30 -65.239531 0.002362 LBFGSLineSearch: 10 00:18:32 -65.239533 0.003190 LBFGSLineSearch: 11 00:18:33 -65.239536 0.001872 LBFGSLineSearch: 12 00:18:34 -65.239537 0.001385 LBFGSLineSearch: 13 00:18:34 -65.239537 0.000912 LBFGSLineSearch: 14 00:18:35 -65.239537 0.000690 LBFGSLineSearch: 15 00:18:36 -65.239537 0.000880 LBFGSLineSearch: 16 00:18:37 -65.239537 0.000442 LBFGSLineSearch: 17 00:18:37 -65.239537 0.000306 LBFGSLineSearch: 18 00:18:38 -65.239537 0.000263 LBFGSLineSearch: 19 00:18:39 -65.239537 0.000290 LBFGSLineSearch: 20 00:18:39 -65.239537 0.000248 LBFGSLineSearch: 21 00:18:41 -65.239537 0.000013 LBFGSLineSearch: 22 00:18:41 -65.239537 0.000000 Minimization converged after 22 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:18:49 -64.740904 0.035617 LBFGSLineSearch: 1 00:18:50 -64.741450 0.022753 LBFGSLineSearch: 2 00:18:51 -64.741458 0.012175 LBFGSLineSearch: 3 00:18:52 -64.741490 0.020112 LBFGSLineSearch: 4 00:18:54 -64.741500 0.013351 LBFGSLineSearch: 5 00:18:56 -64.741510 0.005241 LBFGSLineSearch: 6 00:18:57 -64.741514 0.005161 LBFGSLineSearch: 7 00:18:58 -64.741517 0.004943 LBFGSLineSearch: 8 00:18:59 -64.741522 0.003467 LBFGSLineSearch: 9 00:19:00 -64.741524 0.002698 LBFGSLineSearch: 10 00:19:01 -64.741527 0.003782 LBFGSLineSearch: 11 00:19:03 -64.741530 0.001759 LBFGSLineSearch: 12 00:19:03 -64.741531 0.001659 LBFGSLineSearch: 13 00:19:03 -64.741531 0.000904 LBFGSLineSearch: 14 00:19:04 -64.741531 0.000764 LBFGSLineSearch: 15 00:19:04 -64.741531 0.000944 LBFGSLineSearch: 16 00:19:05 -64.741531 0.000492 LBFGSLineSearch: 17 00:19:06 -64.741531 0.000277 LBFGSLineSearch: 18 00:19:06 -64.741531 0.000299 LBFGSLineSearch: 19 00:19:07 -64.741531 0.000319 LBFGSLineSearch: 20 00:19:07 -64.741531 0.000320 LBFGSLineSearch: 21 00:19:08 -64.741531 0.000006 Minimization converged after 21 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:19:18 -64.183240 0.039881 LBFGSLineSearch: 1 00:19:20 -64.183919 0.025377 LBFGSLineSearch: 2 00:19:22 -64.183929 0.013588 LBFGSLineSearch: 3 00:19:24 -64.183970 0.021947 LBFGSLineSearch: 4 00:19:25 -64.183982 0.015296 LBFGSLineSearch: 5 00:19:26 -64.183995 0.005868 LBFGSLineSearch: 6 00:19:27 -64.184000 0.005807 LBFGSLineSearch: 7 00:19:28 -64.184004 0.005583 LBFGSLineSearch: 8 00:19:29 -64.184010 0.003898 LBFGSLineSearch: 9 00:19:30 -64.184013 0.003092 LBFGSLineSearch: 10 00:19:33 -64.184016 0.004333 LBFGSLineSearch: 11 00:19:36 -64.184020 0.001876 LBFGSLineSearch: 12 00:19:37 -64.184021 0.001903 LBFGSLineSearch: 13 00:19:38 -64.184021 0.000994 LBFGSLineSearch: 14 00:19:39 -64.184021 0.000841 LBFGSLineSearch: 15 00:19:39 -64.184022 0.001021 LBFGSLineSearch: 16 00:19:40 -64.184022 0.000553 LBFGSLineSearch: 17 00:19:40 -64.184022 0.000316 LBFGSLineSearch: 18 00:19:41 -64.184022 0.000335 LBFGSLineSearch: 19 00:19:42 -64.184022 0.000356 LBFGSLineSearch: 20 00:19:43 -64.184022 0.000360 LBFGSLineSearch: 21 00:19:44 -64.184022 0.000044 LBFGSLineSearch: 22 00:19:44 -64.184022 0.000014 LBFGSLineSearch: 23 00:19:46 -64.184022 0.000005 Minimization converged after 23 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:19:56 -63.559112 0.044637 LBFGSLineSearch: 1 00:19:58 -63.559956 0.028271 LBFGSLineSearch: 2 00:20:00 -63.559968 0.015106 LBFGSLineSearch: 3 00:20:01 -63.560021 0.024041 LBFGSLineSearch: 4 00:20:03 -63.560034 0.017435 LBFGSLineSearch: 5 00:20:04 -63.560051 0.006565 LBFGSLineSearch: 6 00:20:05 -63.560057 0.006535 LBFGSLineSearch: 7 00:20:08 -63.560062 0.006311 LBFGSLineSearch: 8 00:20:08 -63.560070 0.004362 LBFGSLineSearch: 9 00:20:09 -63.560073 0.003533 LBFGSLineSearch: 10 00:20:10 -63.560077 0.004921 LBFGSLineSearch: 11 00:20:12 -63.560083 0.002092 LBFGSLineSearch: 12 00:20:13 -63.560084 0.002146 LBFGSLineSearch: 13 00:20:15 -63.560084 0.001106 LBFGSLineSearch: 14 00:20:18 -63.560085 0.000922 LBFGSLineSearch: 15 00:20:20 -63.560085 0.001120 LBFGSLineSearch: 16 00:20:21 -63.560085 0.000620 LBFGSLineSearch: 17 00:20:22 -63.560085 0.000353 LBFGSLineSearch: 18 00:20:23 -63.560085 0.000374 LBFGSLineSearch: 19 00:20:23 -63.560085 0.000397 LBFGSLineSearch: 20 00:20:24 -63.560085 0.000401 LBFGSLineSearch: 21 00:20:25 -63.560085 0.000085 LBFGSLineSearch: 22 00:20:25 -63.560085 0.000016 LBFGSLineSearch: 23 00:20:26 -63.560085 0.000002 Minimization converged after 23 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:20:34 -62.860827 0.049949 LBFGSLineSearch: 1 00:20:35 -62.861873 0.031472 LBFGSLineSearch: 2 00:20:36 -62.861888 0.016823 LBFGSLineSearch: 3 00:20:37 -62.861955 0.026101 LBFGSLineSearch: 4 00:20:38 -62.861971 0.019993 LBFGSLineSearch: 5 00:20:40 -62.861992 0.007331 LBFGSLineSearch: 6 00:20:41 -62.862000 0.007351 LBFGSLineSearch: 7 00:20:42 -62.862006 0.007145 LBFGSLineSearch: 8 00:20:43 -62.862016 0.004863 LBFGSLineSearch: 9 00:20:44 -62.862021 0.004041 LBFGSLineSearch: 10 00:20:45 -62.862025 0.005595 LBFGSLineSearch: 11 00:20:47 -62.862033 0.002314 LBFGSLineSearch: 12 00:20:49 -62.862034 0.002431 LBFGSLineSearch: 13 00:20:49 -62.862035 0.001201 LBFGSLineSearch: 14 00:20:52 -62.862035 0.001009 LBFGSLineSearch: 15 00:20:54 -62.862035 0.000967 LBFGSLineSearch: 16 00:20:57 -62.862035 0.000865 LBFGSLineSearch: 17 00:20:59 -62.862035 0.000714 LBFGSLineSearch: 18 00:21:01 -62.862035 0.000577 LBFGSLineSearch: 19 00:21:02 -62.862036 0.000492 LBFGSLineSearch: 20 00:21:03 -62.862036 0.000375 LBFGSLineSearch: 21 00:21:06 -62.862036 0.000410 LBFGSLineSearch: 22 00:21:08 -62.862036 0.000435 LBFGSLineSearch: 23 00:21:08 -62.862036 0.000655 LBFGSLineSearch: 24 00:21:09 -62.862036 0.000058 LBFGSLineSearch: 25 00:21:10 -62.862036 0.000019 LBFGSLineSearch: 26 00:21:11 -62.862036 0.000005 Minimization converged after 26 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:21:19 -62.079852 0.055873 LBFGSLineSearch: 1 00:21:21 -62.081148 0.035009 LBFGSLineSearch: 2 00:21:22 -62.081166 0.018706 LBFGSLineSearch: 3 00:21:23 -62.081252 0.027919 LBFGSLineSearch: 4 00:21:24 -62.081271 0.023131 LBFGSLineSearch: 5 00:21:25 -62.081299 0.008156 LBFGSLineSearch: 6 00:21:25 -62.081307 0.008266 LBFGSLineSearch: 7 00:21:26 -62.081315 0.008124 LBFGSLineSearch: 8 00:21:27 -62.081328 0.005350 LBFGSLineSearch: 9 00:21:28 -62.081333 0.004599 LBFGSLineSearch: 10 00:21:29 -62.081340 0.006343 LBFGSLineSearch: 11 00:21:30 -62.081350 0.002595 LBFGSLineSearch: 12 00:21:31 -62.081351 0.002757 LBFGSLineSearch: 13 00:21:33 -62.081352 0.001182 LBFGSLineSearch: 14 00:21:33 -62.081352 0.001107 LBFGSLineSearch: 15 00:21:34 -62.081352 0.000948 LBFGSLineSearch: 16 00:21:36 -62.081352 0.000604 LBFGSLineSearch: 17 00:21:37 -62.081353 0.000506 LBFGSLineSearch: 18 00:21:39 -62.081353 0.000172 LBFGSLineSearch: 19 00:21:40 -62.081353 0.000123 LBFGSLineSearch: 20 00:21:40 -62.081353 0.000065 LBFGSLineSearch: 21 00:21:41 -62.081353 0.000000 Minimization converged after 21 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:21:49 -61.206741 0.062472 LBFGSLineSearch: 1 00:21:50 -61.208342 0.038914 LBFGSLineSearch: 2 00:21:52 -61.208366 0.020798 LBFGSLineSearch: 3 00:21:52 -61.208475 0.029248 LBFGSLineSearch: 4 00:21:54 -61.208498 0.027076 LBFGSLineSearch: 5 00:21:54 -61.208533 0.009006 LBFGSLineSearch: 6 00:21:55 -61.208545 0.009594 LBFGSLineSearch: 7 00:21:55 -61.208561 0.008970 LBFGSLineSearch: 8 00:21:56 -61.208570 0.005777 LBFGSLineSearch: 9 00:21:56 -61.208579 0.005282 LBFGSLineSearch: 10 00:21:57 -61.208594 0.006196 LBFGSLineSearch: 11 00:21:58 -61.208599 0.001833 LBFGSLineSearch: 12 00:21:58 -61.208599 0.001497 LBFGSLineSearch: 13 00:21:59 -61.208600 0.001216 LBFGSLineSearch: 14 00:22:01 -61.208600 0.001136 LBFGSLineSearch: 15 00:22:02 -61.208600 0.000580 LBFGSLineSearch: 16 00:22:02 -61.208600 0.001376 LBFGSLineSearch: 17 00:22:04 -61.208600 0.000579 LBFGSLineSearch: 18 00:22:05 -61.208600 0.000121 LBFGSLineSearch: 19 00:22:05 -61.208600 0.000089 LBFGSLineSearch: 20 00:22:07 -61.208600 0.000011 LBFGSLineSearch: 21 00:22:08 -61.208600 0.000000 Minimization converged after 21 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:22:17 -60.231043 0.069825 LBFGSLineSearch: 1 00:22:19 -60.233019 0.043213 LBFGSLineSearch: 2 00:22:21 -60.233048 0.023091 LBFGSLineSearch: 3 00:22:22 -60.233188 0.030149 LBFGSLineSearch: 4 00:22:23 -60.233217 0.031795 LBFGSLineSearch: 5 00:22:24 -60.233260 0.009863 LBFGSLineSearch: 6 00:22:25 -60.233276 0.011637 LBFGSLineSearch: 7 00:22:26 -60.233298 0.007088 LBFGSLineSearch: 8 00:22:28 -60.233308 0.007032 LBFGSLineSearch: 9 00:22:29 -60.233316 0.006722 LBFGSLineSearch: 10 00:22:30 -60.233332 0.004578 LBFGSLineSearch: 11 00:22:33 -60.233339 0.005023 LBFGSLineSearch: 12 00:22:34 -60.233341 0.003567 LBFGSLineSearch: 13 00:22:35 -60.233342 0.001354 LBFGSLineSearch: 14 00:22:35 -60.233342 0.001327 LBFGSLineSearch: 15 00:22:36 -60.233342 0.001162 LBFGSLineSearch: 16 00:22:37 -60.233343 0.000721 LBFGSLineSearch: 17 00:22:38 -60.233343 0.000648 LBFGSLineSearch: 18 00:22:40 -60.233343 0.000545 LBFGSLineSearch: 19 00:22:42 -60.233343 0.000136 LBFGSLineSearch: 20 00:22:44 -60.233343 0.000102 LBFGSLineSearch: 21 00:22:46 -60.233343 0.000040 LBFGSLineSearch: 22 00:22:47 -60.233343 0.000017 LBFGSLineSearch: 23 00:22:48 -60.233343 0.000001 Minimization converged after 23 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:22:55 -59.141218 0.078010 LBFGSLineSearch: 1 00:22:57 -59.143650 0.047903 LBFGSLineSearch: 2 00:22:59 -59.143686 0.025622 LBFGSLineSearch: 3 00:23:01 -59.143864 0.030175 LBFGSLineSearch: 4 00:23:03 -59.143904 0.041697 LBFGSLineSearch: 5 00:23:04 -59.143947 0.021175 LBFGSLineSearch: 6 00:23:05 -59.143964 0.011643 LBFGSLineSearch: 7 00:23:08 -59.143979 0.012816 LBFGSLineSearch: 8 00:23:10 -59.144004 0.007070 LBFGSLineSearch: 9 00:23:11 -59.144017 0.006559 LBFGSLineSearch: 10 00:23:12 -59.144030 0.007693 LBFGSLineSearch: 11 00:23:12 -59.144052 0.004162 LBFGSLineSearch: 12 00:23:13 -59.144054 0.004010 LBFGSLineSearch: 13 00:23:14 -59.144055 0.001594 LBFGSLineSearch: 14 00:23:14 -59.144055 0.001514 LBFGSLineSearch: 15 00:23:16 -59.144056 0.001436 LBFGSLineSearch: 16 00:23:18 -59.144056 0.001306 LBFGSLineSearch: 17 00:23:20 -59.144056 0.001185 LBFGSLineSearch: 18 00:23:21 -59.144057 0.001002 LBFGSLineSearch: 19 00:23:22 -59.144057 0.000740 LBFGSLineSearch: 20 00:23:23 -59.144057 0.000280 LBFGSLineSearch: 21 00:23:24 -59.144057 0.000102 LBFGSLineSearch: 22 00:23:25 -59.144057 0.000071 LBFGSLineSearch: 23 00:23:26 -59.144057 0.000023 LBFGSLineSearch: 24 00:23:28 -59.144057 0.000000 Minimization converged after 24 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:23:37 -57.924538 0.087109 LBFGSLineSearch: 1 00:23:39 -57.927524 0.053074 LBFGSLineSearch: 2 00:23:42 -57.927569 0.028405 LBFGSLineSearch: 3 00:23:43 -57.927795 0.028998 LBFGSLineSearch: 4 00:23:44 -57.927862 0.031768 LBFGSLineSearch: 5 00:23:45 -57.927903 0.013856 LBFGSLineSearch: 6 00:23:45 -57.927919 0.013021 LBFGSLineSearch: 7 00:23:46 -57.927939 0.014600 LBFGSLineSearch: 8 00:23:47 -57.927969 0.008465 LBFGSLineSearch: 9 00:23:47 -57.927986 0.009981 LBFGSLineSearch: 10 00:23:48 -57.928002 0.010395 LBFGSLineSearch: 11 00:23:49 -57.928029 0.007508 LBFGSLineSearch: 12 00:23:49 -57.928033 0.002302 LBFGSLineSearch: 13 00:23:50 -57.928034 0.001530 LBFGSLineSearch: 14 00:23:51 -57.928034 0.001628 LBFGSLineSearch: 15 00:23:52 -57.928035 0.000868 LBFGSLineSearch: 16 00:23:53 -57.928035 0.001867 LBFGSLineSearch: 17 00:23:56 -57.928035 0.000164 LBFGSLineSearch: 18 00:23:57 -57.928035 0.000278 LBFGSLineSearch: 19 00:23:59 -57.928035 0.000006 Minimization converged after 19 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:24:06 -56.566992 0.097219 LBFGSLineSearch: 1 00:24:08 -56.570652 0.058580 LBFGSLineSearch: 2 00:24:10 -56.570708 0.031512 LBFGSLineSearch: 3 00:24:12 -56.570994 0.034358 LBFGSLineSearch: 4 00:24:14 -56.571123 0.013478 LBFGSLineSearch: 5 00:24:16 -56.571153 0.016635 LBFGSLineSearch: 6 00:24:18 -56.571163 0.017811 LBFGSLineSearch: 7 00:24:20 -56.571195 0.011448 LBFGSLineSearch: 8 00:24:21 -56.571211 0.009053 LBFGSLineSearch: 9 00:24:22 -56.571226 0.010443 LBFGSLineSearch: 10 00:24:24 -56.571249 0.008734 LBFGSLineSearch: 11 00:24:25 -56.571284 0.004603 LBFGSLineSearch: 12 00:24:26 -56.571290 0.005322 LBFGSLineSearch: 13 00:24:27 -56.571292 0.002097 LBFGSLineSearch: 14 00:24:28 -56.571293 0.001755 LBFGSLineSearch: 15 00:24:29 -56.571293 0.001590 LBFGSLineSearch: 16 00:24:31 -56.571294 0.000910 LBFGSLineSearch: 17 00:24:32 -56.571294 0.002127 LBFGSLineSearch: 18 00:24:33 -56.571295 0.000314 LBFGSLineSearch: 19 00:24:34 -56.571295 0.000129 LBFGSLineSearch: 20 00:24:36 -56.571295 0.000002 Minimization converged after 20 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:24:46 -55.053194 0.108436 LBFGSLineSearch: 1 00:24:50 -55.057666 0.064700 LBFGSLineSearch: 2 00:24:53 -55.057735 0.034881 LBFGSLineSearch: 3 00:25:00 -55.058095 0.044909 LBFGSLineSearch: 4 00:25:04 -55.058206 0.038210 LBFGSLineSearch: 5 00:25:11 -55.058266 0.018605 LBFGSLineSearch: 6 00:25:15 -55.058292 0.016161 LBFGSLineSearch: 7 00:25:20 -55.058322 0.019604 LBFGSLineSearch: 8 00:25:24 -55.058368 0.011020 LBFGSLineSearch: 9 00:25:29 -55.058396 0.012234 LBFGSLineSearch: 10 00:25:33 -55.058422 0.015002 LBFGSLineSearch: 11 00:25:37 -55.058467 0.008766 LBFGSLineSearch: 12 00:25:42 -55.058473 0.003265 LBFGSLineSearch: 13 00:25:47 -55.058475 0.002277 LBFGSLineSearch: 14 00:25:51 -55.058475 0.001832 LBFGSLineSearch: 15 00:25:56 -55.058476 0.001081 LBFGSLineSearch: 16 00:25:59 -55.058476 0.001128 LBFGSLineSearch: 17 00:26:05 -55.058477 0.000237 LBFGSLineSearch: 18 00:26:09 -55.058477 0.000001 Minimization converged after 18 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:26:21 -53.366274 0.120872 LBFGSLineSearch: 1 00:26:27 -53.371725 0.071413 LBFGSLineSearch: 2 00:26:30 -53.371811 0.038625 LBFGSLineSearch: 3 00:26:31 -53.372256 0.059920 LBFGSLineSearch: 4 00:26:33 -53.372357 0.070258 LBFGSLineSearch: 5 00:26:35 -53.372480 0.025193 LBFGSLineSearch: 6 00:26:37 -53.372516 0.018013 LBFGSLineSearch: 7 00:26:39 -53.372551 0.018840 LBFGSLineSearch: 8 00:26:41 -53.372610 0.012800 LBFGSLineSearch: 9 00:26:43 -53.372648 0.012690 LBFGSLineSearch: 10 00:26:46 -53.372681 0.013366 LBFGSLineSearch: 11 00:26:48 -53.372736 0.009731 LBFGSLineSearch: 12 00:26:50 -53.372745 0.007304 LBFGSLineSearch: 13 00:26:51 -53.372747 0.002866 LBFGSLineSearch: 14 00:26:53 -53.372747 0.002150 LBFGSLineSearch: 15 00:26:55 -53.372748 0.002041 LBFGSLineSearch: 16 00:26:57 -53.372748 0.002600 LBFGSLineSearch: 17 00:26:59 -53.372749 0.001295 LBFGSLineSearch: 18 00:26:59 -53.372749 0.001085 LBFGSLineSearch: 19 00:27:01 -53.372749 0.001523 LBFGSLineSearch: 20 00:27:03 -53.372750 0.000402 LBFGSLineSearch: 21 00:27:04 -53.372750 0.000095 LBFGSLineSearch: 22 00:27:07 -53.372750 0.000039 LBFGSLineSearch: 23 00:27:09 -53.372750 0.000000 Minimization converged after 23 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:27:19 -51.487783 0.134640 LBFGSLineSearch: 1 00:27:21 -51.494408 0.078581 LBFGSLineSearch: 2 00:27:23 -51.494515 0.043573 LBFGSLineSearch: 3 00:27:25 -51.495060 0.077859 LBFGSLineSearch: 4 00:27:28 -51.495197 0.059883 LBFGSLineSearch: 5 00:27:31 -51.495383 0.018904 LBFGSLineSearch: 6 00:27:32 -51.495432 0.021547 LBFGSLineSearch: 7 00:27:35 -51.495501 0.018320 LBFGSLineSearch: 8 00:27:36 -51.495544 0.012905 LBFGSLineSearch: 9 00:27:39 -51.495591 0.010858 LBFGSLineSearch: 10 00:27:40 -51.495674 0.015346 LBFGSLineSearch: 11 00:27:41 -51.495693 0.009255 LBFGSLineSearch: 12 00:27:42 -51.495697 0.004748 LBFGSLineSearch: 13 00:27:44 -51.495699 0.001921 LBFGSLineSearch: 14 00:27:45 -51.495700 0.001905 LBFGSLineSearch: 15 00:27:47 -51.495700 0.001699 LBFGSLineSearch: 16 00:27:50 -51.495700 0.002366 LBFGSLineSearch: 17 00:27:53 -51.495701 0.001048 LBFGSLineSearch: 18 00:27:56 -51.495701 0.000979 LBFGSLineSearch: 19 00:27:59 -51.495701 0.000754 LBFGSLineSearch: 20 00:28:01 -51.495701 0.000364 LBFGSLineSearch: 21 00:28:04 -51.495701 0.000227 LBFGSLineSearch: 22 00:28:06 -51.495701 0.000198 LBFGSLineSearch: 23 00:28:09 -51.495701 0.000088 LBFGSLineSearch: 24 00:28:12 -51.495701 0.000002 Minimization converged after 24 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:28:23 -49.397581 0.149866 LBFGSLineSearch: 1 00:28:26 -49.405607 0.086209 LBFGSLineSearch: 2 00:28:29 -49.405741 0.049437 LBFGSLineSearch: 3 00:28:31 -49.406397 0.098306 LBFGSLineSearch: 4 00:28:33 -49.406604 0.062859 LBFGSLineSearch: 5 00:28:35 -49.406847 0.022540 LBFGSLineSearch: 6 00:28:38 -49.406901 0.021596 LBFGSLineSearch: 7 00:28:39 -49.406950 0.022199 LBFGSLineSearch: 8 00:28:42 -49.407035 0.014768 LBFGSLineSearch: 9 00:28:44 -49.407098 0.013941 LBFGSLineSearch: 10 00:28:45 -49.407146 0.016669 LBFGSLineSearch: 11 00:28:46 -49.407223 0.012235 LBFGSLineSearch: 12 00:28:47 -49.407237 0.006039 LBFGSLineSearch: 13 00:28:49 -49.407239 0.001661 LBFGSLineSearch: 14 00:28:51 -49.407239 0.001421 LBFGSLineSearch: 15 00:28:54 -49.407239 0.001290 LBFGSLineSearch: 16 00:28:56 -49.407240 0.002594 LBFGSLineSearch: 17 00:28:57 -49.407240 0.000752 LBFGSLineSearch: 18 00:28:58 -49.407240 0.000616 LBFGSLineSearch: 19 00:28:59 -49.407240 0.000408 LBFGSLineSearch: 20 00:29:00 -49.407240 0.000408 LBFGSLineSearch: 21 00:29:02 -49.407240 0.000010 LBFGSLineSearch: 22 00:29:04 -49.407240 0.000000 Minimization converged after 22 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:29:14 -47.073744 0.166678 LBFGSLineSearch: 1 00:29:17 -47.083438 0.094369 LBFGSLineSearch: 2 00:29:18 -47.083605 0.056435 LBFGSLineSearch: 3 00:29:20 -47.084383 0.120301 LBFGSLineSearch: 4 00:29:21 -47.084718 0.067859 LBFGSLineSearch: 5 00:29:23 -47.085035 0.028480 LBFGSLineSearch: 6 00:29:26 -47.085117 0.023268 LBFGSLineSearch: 7 00:29:30 -47.085173 0.023289 LBFGSLineSearch: 8 00:29:33 -47.085269 0.016669 LBFGSLineSearch: 9 00:29:35 -47.085345 0.014627 LBFGSLineSearch: 10 00:29:37 -47.085399 0.019164 LBFGSLineSearch: 11 00:29:41 -47.085490 0.012419 LBFGSLineSearch: 12 00:29:45 -47.085507 0.007985 LBFGSLineSearch: 13 00:29:48 -47.085509 0.002047 LBFGSLineSearch: 14 00:29:49 -47.085510 0.001074 LBFGSLineSearch: 15 00:29:53 -47.085510 0.000853 LBFGSLineSearch: 16 00:29:56 -47.085510 0.001348 LBFGSLineSearch: 17 00:29:58 -47.085510 0.000621 LBFGSLineSearch: 18 00:30:01 -47.085510 0.000067 LBFGSLineSearch: 19 00:30:03 -47.085510 0.000070 LBFGSLineSearch: 20 00:30:06 -47.085510 0.000005 Minimization converged after 20 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:30:15 -44.492513 0.185215 LBFGSLineSearch: 1 00:30:16 -44.504180 0.103118 LBFGSLineSearch: 2 00:30:19 -44.504389 0.064914 LBFGSLineSearch: 3 00:30:21 -44.505301 0.142810 LBFGSLineSearch: 4 00:30:22 -44.505848 0.075226 LBFGSLineSearch: 5 00:30:24 -44.506273 0.033848 LBFGSLineSearch: 6 00:30:27 -44.506390 0.024555 LBFGSLineSearch: 7 00:30:29 -44.506456 0.024123 LBFGSLineSearch: 8 00:30:31 -44.506557 0.018170 LBFGSLineSearch: 9 00:30:33 -44.506646 0.014743 LBFGSLineSearch: 10 00:30:37 -44.506704 0.021720 LBFGSLineSearch: 11 00:30:40 -44.506810 0.012619 LBFGSLineSearch: 12 00:30:43 -44.506831 0.007712 LBFGSLineSearch: 13 00:30:45 -44.506835 0.002868 LBFGSLineSearch: 14 00:30:47 -44.506835 0.000966 LBFGSLineSearch: 15 00:30:50 -44.506836 0.000894 LBFGSLineSearch: 16 00:30:53 -44.506836 0.000668 LBFGSLineSearch: 17 00:30:56 -44.506836 0.000599 LBFGSLineSearch: 18 00:30:59 -44.506836 0.000326 LBFGSLineSearch: 19 00:31:00 -44.506836 0.000338 LBFGSLineSearch: 20 00:31:03 -44.506836 0.000307 LBFGSLineSearch: 21 00:31:06 -44.506836 0.000002 Minimization converged after 21 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:16 -41.628266 0.205612 LBFGSLineSearch: 1 00:31:19 -41.642259 0.111811 LBFGSLineSearch: 2 00:31:20 -41.642521 0.075519 LBFGSLineSearch: 3 00:31:22 -41.643585 0.164914 LBFGSLineSearch: 4 00:31:24 -41.644463 0.085892 LBFGSLineSearch: 5 00:31:27 -41.645063 0.040007 LBFGSLineSearch: 6 00:31:30 -41.645232 0.024972 LBFGSLineSearch: 7 00:31:33 -41.645305 0.024157 LBFGSLineSearch: 8 00:31:37 -41.645402 0.019231 LBFGSLineSearch: 9 00:31:42 -41.645499 0.014504 LBFGSLineSearch: 10 00:31:46 -41.645556 0.022681 LBFGSLineSearch: 11 00:31:49 -41.645672 0.013722 LBFGSLineSearch: 12 00:31:53 -41.645701 0.009595 LBFGSLineSearch: 13 00:31:55 -41.645709 0.003996 LBFGSLineSearch: 14 00:31:58 -41.645712 0.001436 LBFGSLineSearch: 15 00:32:00 -41.645712 0.001239 LBFGSLineSearch: 16 00:32:02 -41.645713 0.000825 LBFGSLineSearch: 17 00:32:03 -41.645713 0.000810 LBFGSLineSearch: 18 00:32:05 -41.645713 0.000674 LBFGSLineSearch: 19 00:32:08 -41.645713 0.000669 LBFGSLineSearch: 20 00:32:10 -41.645713 0.000255 LBFGSLineSearch: 21 00:32:12 -41.645713 0.000180 LBFGSLineSearch: 22 00:32:14 -41.645713 0.000186 LBFGSLineSearch: 23 00:32:16 -41.645713 0.000000 Minimization converged after 23 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:26 -38.453589 0.228009 LBFGSLineSearch: 1 00:32:30 -38.470309 0.120592 LBFGSLineSearch: 2 00:32:33 -38.470638 0.089085 LBFGSLineSearch: 3 00:32:34 -38.471906 0.187626 LBFGSLineSearch: 4 00:32:36 -38.473158 0.152184 LBFGSLineSearch: 5 00:32:37 -38.474207 0.048821 LBFGSLineSearch: 6 00:32:39 -38.474463 0.023147 LBFGSLineSearch: 7 00:32:41 -38.474544 0.022229 LBFGSLineSearch: 8 00:32:42 -38.474626 0.019172 LBFGSLineSearch: 9 00:32:43 -38.474707 0.016858 LBFGSLineSearch: 10 00:32:45 -38.474754 0.016637 LBFGSLineSearch: 11 00:32:47 -38.474848 0.009870 LBFGSLineSearch: 12 00:32:48 -38.474893 0.011316 LBFGSLineSearch: 13 00:32:50 -38.474920 0.007680 LBFGSLineSearch: 14 00:32:52 -38.474931 0.003165 LBFGSLineSearch: 15 00:32:53 -38.474934 0.001897 LBFGSLineSearch: 16 00:32:56 -38.474934 0.001317 LBFGSLineSearch: 17 00:32:59 -38.474935 0.001249 LBFGSLineSearch: 18 00:33:03 -38.474935 0.000823 LBFGSLineSearch: 19 00:33:05 -38.474935 0.000178 LBFGSLineSearch: 20 00:33:08 -38.474935 0.000076 LBFGSLineSearch: 21 00:33:11 -38.474935 0.000065 LBFGSLineSearch: 22 00:33:12 -38.474935 0.000010 LBFGSLineSearch: 23 00:33:14 -38.474935 0.000000 Minimization converged after 23 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:25 -34.939641 0.252521 LBFGSLineSearch: 1 00:33:29 -34.959538 0.129197 LBFGSLineSearch: 2 00:33:30 -34.959957 0.107408 LBFGSLineSearch: 3 00:33:32 -34.961232 0.123350 LBFGSLineSearch: 4 00:33:35 -34.963804 0.136587 LBFGSLineSearch: 5 00:33:38 -34.965359 0.091359 LBFGSLineSearch: 6 00:33:41 -34.965932 0.027981 LBFGSLineSearch: 7 00:33:43 -34.966025 0.018429 LBFGSLineSearch: 8 00:33:45 -34.966087 0.012446 LBFGSLineSearch: 9 00:33:47 -34.966111 0.010743 LBFGSLineSearch: 10 00:33:47 -34.966129 0.009921 LBFGSLineSearch: 11 00:33:48 -34.966144 0.008992 LBFGSLineSearch: 12 00:33:50 -34.966155 0.008136 LBFGSLineSearch: 13 00:33:53 -34.966165 0.007312 LBFGSLineSearch: 14 00:33:56 -34.966187 0.008030 LBFGSLineSearch: 15 00:33:58 -34.966208 0.007560 LBFGSLineSearch: 16 00:34:02 -34.966222 0.006681 LBFGSLineSearch: 17 00:34:04 -34.966231 0.004695 LBFGSLineSearch: 18 00:34:05 -34.966237 0.008375 LBFGSLineSearch: 19 00:34:08 -35.206496 2.498828 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 19 steps. Final forces: [[ 1.83113709e+00 -1.19848010e+00 1.26594259e+00] [-1.83113709e+00 -1.19848010e+00 -1.26594259e+00] [-1.83113709e+00 1.19848010e+00 -1.26594259e+00] [ 1.83113709e+00 1.19848010e+00 1.26594259e+00] [ 7.54941327e-17 -1.74058234e+00 1.83451346e-17] [-7.54941327e-17 1.74058234e+00 -1.83451346e-17] [-3.86865475e-01 1.67340914e+00 -1.53335312e-01] [ 3.86865475e-01 1.67340914e+00 1.53335312e-01] [ 3.86865475e-01 -1.67340914e+00 1.53335312e-01] [-3.86865475e-01 -1.67340914e+00 -1.53335312e-01] [-1.54322605e+00 -5.90471529e-01 -9.79583337e-02] [ 1.54322605e+00 -5.90471529e-01 9.79583337e-02] [ 1.54322605e+00 5.90471529e-01 9.79583337e-02] [-1.54322605e+00 5.90471529e-01 -9.79583337e-02]] Final stress: [-3.54350171e-01 -3.41403757e-01 -1.95768550e-01 2.64807580e-15 -3.03807547e-02 -2.98943911e-17] Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:17 -31.304484 2.528246 LBFGSLineSearch: 1 00:34:19 -31.534406 1.581280 LBFGSLineSearch: 2 00:34:22 -31.636314 0.861592 LBFGSLineSearch: 3 00:34:24 -31.804631 0.761800 LBFGSLineSearch: 4 00:34:26 -31.874354 0.406541 LBFGSLineSearch: 5 00:34:27 -31.882649 0.302580 LBFGSLineSearch: 6 00:34:28 -31.889044 0.360713 LBFGSLineSearch: 7 00:34:30 -31.894949 0.175627 LBFGSLineSearch: 8 00:34:31 -31.900764 0.134253 LBFGSLineSearch: 9 00:34:35 -31.905180 0.218846 LBFGSLineSearch: 10 00:34:37 -31.906462 0.218394 LBFGSLineSearch: 11 00:34:39 -31.910012 0.154931 LBFGSLineSearch: 12 00:34:40 -31.911488 0.182551 LBFGSLineSearch: 13 00:34:41 -31.918085 0.303214 LBFGSLineSearch: 14 00:34:44 -31.923618 0.416399 LBFGSLineSearch: 15 00:34:47 -31.932339 0.420897 LBFGSLineSearch: 16 00:34:49 -31.951723 0.282364 LBFGSLineSearch: 17 00:34:52 -31.958171 0.244550 LBFGSLineSearch: 18 00:34:53 -31.963858 0.244570 LBFGSLineSearch: 19 00:34:54 -31.969090 0.214637 LBFGSLineSearch: 20 00:34:56 -31.973754 0.139060 LBFGSLineSearch: 21 00:34:58 -31.977709 0.134862 LBFGSLineSearch: 22 00:35:00 -31.980551 0.113689 LBFGSLineSearch: 23 00:35:02 -31.982079 0.077849 LBFGSLineSearch: 24 00:35:04 -31.982927 0.073325 LBFGSLineSearch: 25 00:35:05 -31.983570 0.075738 LBFGSLineSearch: 26 00:35:06 -31.984476 0.081363 LBFGSLineSearch: 27 00:35:08 -31.985719 0.055624 LBFGSLineSearch: 28 00:35:09 -31.986589 0.049579 LBFGSLineSearch: 29 00:35:12 -31.987130 0.040868 LBFGSLineSearch: 30 00:35:14 -31.987245 0.015572 LBFGSLineSearch: 31 00:35:17 -31.987272 0.013086 LBFGSLineSearch: 32 00:35:19 -31.987296 0.023145 LBFGSLineSearch: 33 00:35:21 -31.987397 0.013207 LBFGSLineSearch: 34 00:35:23 -31.987418 0.004299 LBFGSLineSearch: 35 00:35:26 -31.987419 0.002114 LBFGSLineSearch: 36 00:35:27 -31.987419 0.001090 LBFGSLineSearch: 37 00:35:29 -31.987419 0.000297 LBFGSLineSearch: 38 00:35:31 -31.987419 0.000033 LBFGSLineSearch: 39 00:35:35 -31.987419 0.000003 Minimization converged after 39 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:43 -27.678552 0.307776 LBFGSLineSearch: 1 00:35:46 -27.706067 0.108640 LBFGSLineSearch: 2 00:35:48 -27.706382 0.048174 LBFGSLineSearch: 3 00:35:50 -27.706463 0.042621 LBFGSLineSearch: 4 00:35:52 -27.706662 0.047498 LBFGSLineSearch: 5 00:35:54 -27.706815 0.037778 LBFGSLineSearch: 6 00:35:56 -27.707085 0.031906 LBFGSLineSearch: 7 00:35:58 -27.707189 0.024933 LBFGSLineSearch: 8 00:36:00 -27.707278 0.017842 LBFGSLineSearch: 9 00:36:03 -27.707319 0.017562 LBFGSLineSearch: 10 00:36:06 -27.707353 0.011621 LBFGSLineSearch: 11 00:36:07 -27.707375 0.012254 LBFGSLineSearch: 12 00:36:09 -27.707398 0.011390 LBFGSLineSearch: 13 00:36:10 -27.707409 0.006214 LBFGSLineSearch: 14 00:36:14 -27.707423 0.003304 LBFGSLineSearch: 15 00:36:17 -27.707424 0.001615 LBFGSLineSearch: 16 00:36:19 -27.707425 0.001457 LBFGSLineSearch: 17 00:36:21 -27.707425 0.001294 LBFGSLineSearch: 18 00:36:25 -27.707425 0.001062 LBFGSLineSearch: 19 00:36:29 -27.707426 0.001064 LBFGSLineSearch: 20 00:36:33 -27.707426 0.000002 Minimization converged after 20 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:42 -22.935033 0.340885 LBFGSLineSearch: 1 00:36:44 -22.967578 0.118703 LBFGSLineSearch: 2 00:36:46 -22.967905 0.055255 LBFGSLineSearch: 3 00:36:48 -22.967999 0.047154 LBFGSLineSearch: 4 00:36:51 -22.968248 0.049394 LBFGSLineSearch: 5 00:36:52 -22.968413 0.046101 LBFGSLineSearch: 6 00:36:53 -22.968763 0.026242 LBFGSLineSearch: 7 00:36:55 -22.968891 0.023234 LBFGSLineSearch: 8 00:36:57 -22.968988 0.018614 LBFGSLineSearch: 9 00:36:58 -22.969058 0.014172 LBFGSLineSearch: 10 00:37:01 -22.969082 0.012222 LBFGSLineSearch: 11 00:37:03 -22.969101 0.013264 LBFGSLineSearch: 12 00:37:04 -22.969131 0.008793 LBFGSLineSearch: 13 00:37:06 -22.969144 0.012297 LBFGSLineSearch: 14 00:37:07 -22.969156 0.002548 LBFGSLineSearch: 15 00:37:09 -22.969158 0.002845 LBFGSLineSearch: 16 00:37:09 -22.969158 0.001453 LBFGSLineSearch: 17 00:37:11 -22.969158 0.003815 LBFGSLineSearch: 18 00:37:13 -22.969160 0.001224 LBFGSLineSearch: 19 00:37:14 -22.969160 0.000002 Minimization converged after 19 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:23 -17.688110 0.377218 LBFGSLineSearch: 1 00:37:27 -17.726468 0.129575 LBFGSLineSearch: 2 00:37:29 -17.726809 0.063604 LBFGSLineSearch: 3 00:37:32 -17.726921 0.052354 LBFGSLineSearch: 4 00:37:34 -17.727218 0.052268 LBFGSLineSearch: 5 00:37:35 -17.727407 0.053411 LBFGSLineSearch: 6 00:37:38 -17.727828 0.039413 LBFGSLineSearch: 7 00:37:41 -17.727978 0.028875 LBFGSLineSearch: 8 00:37:42 -17.728093 0.019999 LBFGSLineSearch: 9 00:37:43 -17.728156 0.022403 LBFGSLineSearch: 10 00:37:44 -17.728210 0.014285 LBFGSLineSearch: 11 00:37:46 -17.728243 0.014749 LBFGSLineSearch: 12 00:37:47 -17.728279 0.013868 LBFGSLineSearch: 13 00:37:48 -17.728295 0.007287 LBFGSLineSearch: 14 00:37:49 -17.728319 0.004679 LBFGSLineSearch: 15 00:37:50 -17.728321 0.002144 LBFGSLineSearch: 16 00:37:50 -17.728322 0.002045 LBFGSLineSearch: 17 00:37:51 -17.728322 0.001550 LBFGSLineSearch: 18 00:37:53 -17.728324 0.001806 LBFGSLineSearch: 19 00:37:54 -17.728324 0.000066 LBFGSLineSearch: 20 00:37:56 -17.728324 0.000000 Minimization converged after 20 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:05 -11.889800 0.417037 LBFGSLineSearch: 1 00:38:05 -11.934853 0.140811 LBFGSLineSearch: 2 00:38:07 -11.935206 0.072944 LBFGSLineSearch: 3 00:38:09 -11.935340 0.058330 LBFGSLineSearch: 4 00:38:10 -11.935687 0.057311 LBFGSLineSearch: 5 00:38:10 -11.935913 0.059657 LBFGSLineSearch: 6 00:38:11 -11.936411 0.050401 LBFGSLineSearch: 7 00:38:11 -11.936567 0.027482 LBFGSLineSearch: 8 00:38:12 -11.936690 0.019744 LBFGSLineSearch: 9 00:38:14 -11.936773 0.017006 LBFGSLineSearch: 10 00:38:16 -11.936833 0.019582 LBFGSLineSearch: 11 00:38:16 -11.936881 0.020210 LBFGSLineSearch: 12 00:38:17 -11.936912 0.018331 LBFGSLineSearch: 13 00:38:17 -11.936932 0.015198 LBFGSLineSearch: 14 00:38:18 -11.936960 0.013043 LBFGSLineSearch: 15 00:38:19 -11.937006 0.009224 LBFGSLineSearch: 16 00:38:20 -11.937026 0.007197 LBFGSLineSearch: 17 00:38:21 -11.937043 0.006559 LBFGSLineSearch: 18 00:38:22 -11.937045 0.002350 LBFGSLineSearch: 19 00:38:23 -11.937046 0.002201 LBFGSLineSearch: 20 00:38:24 -11.937047 0.002543 LBFGSLineSearch: 21 00:38:25 -11.937048 0.001643 LBFGSLineSearch: 22 00:38:27 -11.937048 0.000685 LBFGSLineSearch: 23 00:38:29 -11.937048 0.000026 LBFGSLineSearch: 24 00:38:30 -11.937048 0.000002 Minimization converged after 24 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:38 -5.488342 0.460622 LBFGSLineSearch: 1 00:38:39 -5.541071 0.152604 LBFGSLineSearch: 2 00:38:39 -5.541436 0.083146 LBFGSLineSearch: 3 00:38:40 -5.541597 0.065239 LBFGSLineSearch: 4 00:38:42 -5.541997 0.063017 LBFGSLineSearch: 5 00:38:43 -5.542276 0.065974 LBFGSLineSearch: 6 00:38:44 -5.542872 0.059473 LBFGSLineSearch: 7 00:38:45 -5.543084 0.031011 LBFGSLineSearch: 8 00:38:47 -5.543225 0.020881 LBFGSLineSearch: 9 00:38:47 -5.543336 0.020168 LBFGSLineSearch: 10 00:38:48 -5.543432 0.024523 LBFGSLineSearch: 11 00:38:49 -5.543518 0.019259 LBFGSLineSearch: 12 00:38:50 -5.543566 0.017837 LBFGSLineSearch: 13 00:38:51 -5.543625 0.016829 LBFGSLineSearch: 14 00:38:52 -5.543658 0.011767 LBFGSLineSearch: 15 00:38:54 -5.543693 0.009928 LBFGSLineSearch: 16 00:38:55 -5.543696 0.003054 LBFGSLineSearch: 17 00:38:57 -5.543697 0.002968 LBFGSLineSearch: 18 00:38:57 -5.543699 0.002280 LBFGSLineSearch: 19 00:38:58 -5.543701 0.003034 LBFGSLineSearch: 20 00:38:59 -5.543702 0.001257 LBFGSLineSearch: 21 00:39:00 -5.543702 0.000006 Minimization converged after 21 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:07 1.571965 0.508262 LBFGSLineSearch: 1 00:39:10 1.510464 0.164034 LBFGSLineSearch: 2 00:39:11 1.510091 0.094186 LBFGSLineSearch: 3 00:39:13 1.509899 0.073368 LBFGSLineSearch: 4 00:39:14 1.509433 0.069653 LBFGSLineSearch: 5 00:39:15 1.509082 0.073472 LBFGSLineSearch: 6 00:39:16 1.508485 0.048734 LBFGSLineSearch: 7 00:39:17 1.508070 0.034497 LBFGSLineSearch: 8 00:39:19 1.507869 0.040251 LBFGSLineSearch: 9 00:39:20 1.507689 0.030696 LBFGSLineSearch: 10 00:39:21 1.507550 0.026559 LBFGSLineSearch: 11 00:39:21 1.507490 0.020619 LBFGSLineSearch: 12 00:39:21 1.507408 0.024974 LBFGSLineSearch: 13 00:39:23 1.507348 0.014663 LBFGSLineSearch: 14 00:39:24 1.507313 0.017772 LBFGSLineSearch: 15 00:39:25 1.507256 0.006503 LBFGSLineSearch: 16 00:39:25 1.507255 0.003916 LBFGSLineSearch: 17 00:39:26 1.507254 0.006013 LBFGSLineSearch: 18 00:39:27 1.507249 0.002694 LBFGSLineSearch: 19 00:39:27 1.507246 0.002754 LBFGSLineSearch: 20 00:39:27 1.507245 0.002035 LBFGSLineSearch: 21 00:39:28 1.507245 0.000757 LBFGSLineSearch: 22 00:39:29 1.507245 0.000116 LBFGSLineSearch: 23 00:39:30 1.507245 0.000017 LBFGSLineSearch: 24 00:39:31 1.507245 0.000000 Minimization converged after 24 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:39 9.350830 0.560256 LBFGSLineSearch: 1 00:39:40 9.279344 0.175504 LBFGSLineSearch: 2 00:39:41 9.278964 0.105890 LBFGSLineSearch: 3 00:39:42 9.278736 0.083281 LBFGSLineSearch: 4 00:39:44 9.278175 0.077758 LBFGSLineSearch: 5 00:39:44 9.277718 0.083984 LBFGSLineSearch: 6 00:39:45 9.276899 0.053475 LBFGSLineSearch: 7 00:39:45 9.276420 0.037850 LBFGSLineSearch: 8 00:39:46 9.276164 0.049550 LBFGSLineSearch: 9 00:39:47 9.275907 0.037417 LBFGSLineSearch: 10 00:39:49 9.275677 0.029546 LBFGSLineSearch: 11 00:39:52 9.275593 0.025241 LBFGSLineSearch: 12 00:39:55 9.275480 0.036339 LBFGSLineSearch: 13 00:39:56 9.275373 0.017158 LBFGSLineSearch: 14 00:39:57 9.275290 0.022496 LBFGSLineSearch: 15 00:39:58 9.275246 0.011535 LBFGSLineSearch: 16 00:39:58 9.275236 0.005606 LBFGSLineSearch: 17 00:39:59 9.275232 0.005502 LBFGSLineSearch: 18 00:40:00 9.275220 0.011480 LBFGSLineSearch: 19 00:40:01 9.275214 0.005302 LBFGSLineSearch: 20 00:40:01 9.275213 0.000360 LBFGSLineSearch: 21 00:40:02 9.275213 0.000058 LBFGSLineSearch: 22 00:40:03 9.275213 0.000003 Minimization converged after 22 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:12 17.911641 0.616888 LBFGSLineSearch: 1 00:40:13 17.828832 0.184817 LBFGSLineSearch: 2 00:40:15 17.828450 0.118861 LBFGSLineSearch: 3 00:40:18 17.828178 0.096104 LBFGSLineSearch: 4 00:40:21 17.827448 0.088464 LBFGSLineSearch: 5 00:40:22 17.826809 0.101302 LBFGSLineSearch: 6 00:40:23 17.825627 0.061385 LBFGSLineSearch: 7 00:40:24 17.825059 0.041048 LBFGSLineSearch: 8 00:40:25 17.824691 0.064349 LBFGSLineSearch: 9 00:40:26 17.824228 0.051994 LBFGSLineSearch: 10 00:40:27 17.823813 0.037643 LBFGSLineSearch: 11 00:40:28 17.823640 0.033809 LBFGSLineSearch: 12 00:40:29 17.823472 0.041790 LBFGSLineSearch: 13 00:40:30 17.823292 0.019470 LBFGSLineSearch: 14 00:40:31 17.823116 0.018111 LBFGSLineSearch: 15 00:40:33 17.823044 0.009830 LBFGSLineSearch: 16 00:40:34 17.823037 0.010526 LBFGSLineSearch: 17 00:40:35 17.822971 0.006568 LBFGSLineSearch: 18 00:40:37 17.822964 0.000824 LBFGSLineSearch: 19 00:40:38 17.822964 0.000252 LBFGSLineSearch: 20 00:40:39 17.822964 0.000125 LBFGSLineSearch: 21 00:40:42 17.822964 0.000010 LBFGSLineSearch: 22 00:40:43 17.822964 0.000000 Minimization converged after 22 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:53 27.320078 0.678365 LBFGSLineSearch: 1 00:40:55 27.224483 0.190021 LBFGSLineSearch: 2 00:40:57 27.224101 0.134202 LBFGSLineSearch: 3 00:40:58 27.223766 0.114880 LBFGSLineSearch: 4 00:41:00 27.222622 0.105726 LBFGSLineSearch: 5 00:41:02 27.221595 0.137744 LBFGSLineSearch: 6 00:41:02 27.219780 0.074537 LBFGSLineSearch: 7 00:41:03 27.219117 0.053520 LBFGSLineSearch: 8 00:41:05 27.218460 0.085480 LBFGSLineSearch: 9 00:41:07 27.217167 0.080269 LBFGSLineSearch: 10 00:41:08 27.216456 0.050258 LBFGSLineSearch: 11 00:41:10 27.216060 0.045819 LBFGSLineSearch: 12 00:41:12 27.215693 0.049826 LBFGSLineSearch: 13 00:41:15 27.215289 0.040601 LBFGSLineSearch: 14 00:41:16 27.214858 0.043993 LBFGSLineSearch: 15 00:41:18 27.214698 0.026344 LBFGSLineSearch: 16 00:41:21 27.214647 0.026992 LBFGSLineSearch: 17 00:41:23 27.214572 0.028085 LBFGSLineSearch: 18 00:41:26 27.214329 0.021915 LBFGSLineSearch: 19 00:41:29 27.214084 0.044590 LBFGSLineSearch: 20 00:41:30 27.213920 0.006951 LBFGSLineSearch: 21 00:41:31 27.213918 0.001103 LBFGSLineSearch: 22 00:41:33 27.213918 0.000305 LBFGSLineSearch: 23 00:41:34 27.213918 0.000069 LBFGSLineSearch: 24 00:41:35 27.213918 0.000001 Minimization converged after 24 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:44 37.634841 0.744352 LBFGSLineSearch: 1 00:41:46 37.524942 0.186647 LBFGSLineSearch: 2 00:41:48 37.524547 0.155296 LBFGSLineSearch: 3 00:41:50 37.524088 0.148627 LBFGSLineSearch: 4 00:41:53 37.521994 0.173487 LBFGSLineSearch: 5 00:41:55 37.520221 0.203502 LBFGSLineSearch: 6 00:41:56 37.517225 0.108109 LBFGSLineSearch: 7 00:41:59 37.515212 0.106503 LBFGSLineSearch: 8 00:42:00 37.510975 0.202644 LBFGSLineSearch: 9 00:42:02 37.506218 0.196296 LBFGSLineSearch: 10 00:42:03 37.496963 0.559845 LBFGSLineSearch: 11 00:42:06 37.476812 0.418366 LBFGSLineSearch: 12 00:42:10 37.469563 0.454434 LBFGSLineSearch: 13 00:42:12 37.460336 0.339050 LBFGSLineSearch: 14 00:42:14 37.455604 0.343230 LBFGSLineSearch: 15 00:42:15 37.436406 0.532731 LBFGSLineSearch: 16 00:42:18 37.400871 0.381545 LBFGSLineSearch: 17 00:42:21 37.390366 0.128818 LBFGSLineSearch: 18 00:42:24 37.389192 0.090248 LBFGSLineSearch: 19 00:42:27 37.388236 0.102735 LBFGSLineSearch: 20 00:42:31 37.386672 0.133383 LBFGSLineSearch: 21 00:42:34 37.385472 0.085310 LBFGSLineSearch: 22 00:42:36 37.385131 0.039424 LBFGSLineSearch: 23 00:42:39 37.384978 0.027080 LBFGSLineSearch: 24 00:42:41 37.384869 0.038569 LBFGSLineSearch: 25 00:42:42 37.384798 0.017808 LBFGSLineSearch: 26 00:42:44 37.384780 0.003207 LBFGSLineSearch: 27 00:42:44 37.384779 0.001255 LBFGSLineSearch: 28 00:42:46 37.384779 0.000175 LBFGSLineSearch: 29 00:42:48 37.384779 0.000031 LBFGSLineSearch: 30 00:42:51 37.384779 0.000004 Minimization converged after 30 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:00 48.637248 0.803748 LBFGSLineSearch: 1 00:43:00 48.536973 0.496882 LBFGSLineSearch: 2 00:43:01 48.520886 1.412982 LBFGSLineSearch: 3 00:43:03 48.512788 0.556726 LBFGSLineSearch: 4 00:43:06 48.509151 0.284338 LBFGSLineSearch: 5 00:43:09 48.507020 0.307104 LBFGSLineSearch: 6 00:43:10 48.505422 0.237567 LBFGSLineSearch: 7 00:43:12 48.503075 0.295410 LBFGSLineSearch: 8 00:43:14 48.497947 0.339079 LBFGSLineSearch: 9 00:43:16 48.494998 0.089681 LBFGSLineSearch: 10 00:43:18 48.494555 0.031709 LBFGSLineSearch: 11 00:43:19 48.494463 0.021515 LBFGSLineSearch: 12 00:43:21 48.494418 0.020849 LBFGSLineSearch: 13 00:43:23 48.494357 0.016128 LBFGSLineSearch: 14 00:43:25 48.494322 0.021101 LBFGSLineSearch: 15 00:43:27 48.494303 0.006120 LBFGSLineSearch: 16 00:43:29 48.494299 0.004174 LBFGSLineSearch: 17 00:43:30 48.494296 0.006186 LBFGSLineSearch: 18 00:43:32 48.494294 0.001139 LBFGSLineSearch: 19 00:43:35 48.494294 0.001391 LBFGSLineSearch: 20 00:43:37 48.494294 0.000827 LBFGSLineSearch: 21 00:43:40 48.494294 0.000405 LBFGSLineSearch: 22 00:43:41 48.494294 0.000078 LBFGSLineSearch: 23 00:43:43 48.494294 0.000003 Minimization converged after 23 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:52 60.811219 0.879781 LBFGSLineSearch: 1 00:43:55 60.693313 0.517918 LBFGSLineSearch: 2 00:43:59 60.674614 1.033988 LBFGSLineSearch: 3 00:44:02 60.666623 0.329161 LBFGSLineSearch: 4 00:44:05 60.664725 0.225249 LBFGSLineSearch: 5 00:44:09 60.662491 0.256631 LBFGSLineSearch: 6 00:44:12 60.658970 0.265286 LBFGSLineSearch: 7 00:44:15 60.656576 0.257977 LBFGSLineSearch: 8 00:44:18 60.654576 0.182655 LBFGSLineSearch: 9 00:44:21 60.654060 0.037544 LBFGSLineSearch: 10 00:44:24 60.653963 0.033584 LBFGSLineSearch: 11 00:44:27 60.653846 0.034621 LBFGSLineSearch: 12 00:44:30 60.653675 0.024163 LBFGSLineSearch: 13 00:44:34 60.653570 0.023112 LBFGSLineSearch: 14 00:44:37 60.653543 0.007389 LBFGSLineSearch: 15 00:44:40 60.653536 0.005504 LBFGSLineSearch: 16 00:44:43 60.653528 0.007625 LBFGSLineSearch: 17 00:44:46 60.653524 0.001052 LBFGSLineSearch: 18 00:44:50 60.653524 0.000985 LBFGSLineSearch: 19 00:44:52 60.653524 0.001519 LBFGSLineSearch: 20 00:44:56 60.653523 0.000094 LBFGSLineSearch: 21 00:44:59 60.653523 0.000003 Minimization converged after 21 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:09 74.132011 0.962749 LBFGSLineSearch: 1 00:45:12 73.993784 0.532997 LBFGSLineSearch: 2 00:45:16 73.976938 1.028602 LBFGSLineSearch: 3 00:45:20 73.968870 0.368783 LBFGSLineSearch: 4 00:45:24 73.965970 0.221178 LBFGSLineSearch: 5 00:45:27 73.963944 0.270820 LBFGSLineSearch: 6 00:45:30 73.960736 0.355755 LBFGSLineSearch: 7 00:45:34 73.958534 0.294840 LBFGSLineSearch: 8 00:45:36 73.957409 0.144114 LBFGSLineSearch: 9 00:45:39 73.956960 0.046223 LBFGSLineSearch: 10 00:45:40 73.956850 0.047029 LBFGSLineSearch: 11 00:45:43 73.956597 0.067728 LBFGSLineSearch: 12 00:45:46 73.956386 0.033831 LBFGSLineSearch: 13 00:45:49 73.956295 0.018606 LBFGSLineSearch: 14 00:45:53 73.956251 0.014611 LBFGSLineSearch: 15 00:45:55 73.956231 0.009236 LBFGSLineSearch: 16 00:45:57 73.956216 0.005185 LBFGSLineSearch: 17 00:45:59 73.956213 0.001978 LBFGSLineSearch: 18 00:46:00 73.956213 0.000441 LBFGSLineSearch: 19 00:46:03 73.956213 0.000401 LBFGSLineSearch: 20 00:46:06 73.956213 0.000324 LBFGSLineSearch: 21 00:46:09 73.956213 0.000469 LBFGSLineSearch: 22 00:46:12 73.956213 0.000013 LBFGSLineSearch: 23 00:46:16 73.956213 0.000002 Minimization converged after 23 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:26 88.698200 1.052999 LBFGSLineSearch: 1 00:46:28 88.536719 0.544692 LBFGSLineSearch: 2 00:46:30 88.521968 1.001868 LBFGSLineSearch: 3 00:46:33 88.514020 0.456341 LBFGSLineSearch: 4 00:46:35 88.510139 0.220733 LBFGSLineSearch: 5 00:46:38 88.508194 0.252250 LBFGSLineSearch: 6 00:46:41 88.505021 0.377769 LBFGSLineSearch: 7 00:46:44 88.503157 0.277313 LBFGSLineSearch: 8 00:46:46 88.502005 0.087359 LBFGSLineSearch: 9 00:46:48 88.501811 0.069850 LBFGSLineSearch: 10 00:46:51 88.501561 0.048444 LBFGSLineSearch: 11 00:46:54 88.501196 0.052126 LBFGSLineSearch: 12 00:46:56 88.501034 0.025237 LBFGSLineSearch: 13 00:46:57 88.500987 0.018968 LBFGSLineSearch: 14 00:46:59 88.500903 0.024440 LBFGSLineSearch: 15 00:47:03 88.500853 0.012428 LBFGSLineSearch: 16 00:47:06 88.500846 0.004777 LBFGSLineSearch: 17 00:47:08 88.500843 0.003061 LBFGSLineSearch: 18 00:47:10 88.500842 0.004039 LBFGSLineSearch: 19 00:47:12 88.500839 0.000353 LBFGSLineSearch: 20 00:47:15 88.500839 0.000013 LBFGSLineSearch: 21 00:47:17 88.500839 0.000000 Minimization converged after 21 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:26 104.613310 1.150891 LBFGSLineSearch: 1 00:47:29 104.425448 0.551970 LBFGSLineSearch: 2 00:47:31 104.413120 0.961143 LBFGSLineSearch: 3 00:47:34 104.405393 0.560903 LBFGSLineSearch: 4 00:47:37 104.400757 0.224115 LBFGSLineSearch: 5 00:47:38 104.399382 0.188104 LBFGSLineSearch: 6 00:47:40 104.396324 0.352756 LBFGSLineSearch: 7 00:47:41 104.394315 0.454532 LBFGSLineSearch: 8 00:47:43 104.392876 0.112639 LBFGSLineSearch: 9 00:47:46 104.392490 0.053517 LBFGSLineSearch: 10 00:47:50 104.392226 0.055202 LBFGSLineSearch: 11 00:47:54 104.391824 0.056748 LBFGSLineSearch: 12 00:47:58 104.391604 0.038619 LBFGSLineSearch: 13 00:48:00 104.391516 0.021073 LBFGSLineSearch: 14 00:48:02 104.391418 0.031225 LBFGSLineSearch: 15 00:48:05 104.391322 0.015792 LBFGSLineSearch: 16 00:48:08 104.391302 0.006274 LBFGSLineSearch: 17 00:48:11 104.391297 0.007114 LBFGSLineSearch: 18 00:48:15 104.391293 0.008109 LBFGSLineSearch: 19 00:48:19 104.391279 0.003809 LBFGSLineSearch: 20 00:48:20 104.391275 0.000714 LBFGSLineSearch: 21 00:48:22 104.391275 0.000035 LBFGSLineSearch: 22 00:48:26 104.391275 0.000001 Minimization converged after 22 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:35 121.987714 1.256889 LBFGSLineSearch: 1 00:48:37 121.770191 0.552011 LBFGSLineSearch: 2 00:48:40 121.760500 0.889423 LBFGSLineSearch: 3 00:48:43 121.753279 0.696902 LBFGSLineSearch: 4 00:48:47 121.748097 0.225209 LBFGSLineSearch: 5 00:48:49 121.747016 0.213786 LBFGSLineSearch: 6 00:48:51 121.744702 0.339563 LBFGSLineSearch: 7 00:48:54 121.741052 0.268919 LBFGSLineSearch: 8 00:48:56 121.740285 0.166678 LBFGSLineSearch: 9 00:48:58 121.739746 0.097577 LBFGSLineSearch: 10 00:49:01 121.739479 0.061112 LBFGSLineSearch: 11 00:49:04 121.739120 0.108481 LBFGSLineSearch: 12 00:49:08 121.738692 0.040610 LBFGSLineSearch: 13 00:49:10 121.738556 0.035389 LBFGSLineSearch: 14 00:49:14 121.738413 0.033341 LBFGSLineSearch: 15 00:49:17 121.738239 0.025413 LBFGSLineSearch: 16 00:49:22 121.738195 0.012893 LBFGSLineSearch: 17 00:49:25 121.738178 0.014703 LBFGSLineSearch: 18 00:49:29 121.738158 0.015571 LBFGSLineSearch: 19 00:49:32 121.738095 0.003799 LBFGSLineSearch: 20 00:49:35 121.738094 0.000779 LBFGSLineSearch: 21 00:49:38 121.738094 0.000070 LBFGSLineSearch: 22 00:49:41 121.738094 0.000003 Minimization converged after 22 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:49:52 140.939594 1.371536 LBFGSLineSearch: 1 00:49:54 140.689094 0.541141 LBFGSLineSearch: 2 00:49:58 140.682047 0.772883 LBFGSLineSearch: 3 00:50:03 140.675883 0.787798 LBFGSLineSearch: 4 00:50:04 140.670362 0.227385 LBFGSLineSearch: 5 00:50:05 140.669523 0.213471 LBFGSLineSearch: 6 00:50:06 140.667386 0.283153 LBFGSLineSearch: 7 00:50:08 140.662995 0.135404 LBFGSLineSearch: 8 00:50:12 140.662349 0.090890 LBFGSLineSearch: 9 00:50:15 140.661860 0.075826 LBFGSLineSearch: 10 00:50:18 140.661605 0.068719 LBFGSLineSearch: 11 00:50:21 140.661032 0.070087 LBFGSLineSearch: 12 00:50:25 140.660653 0.058291 LBFGSLineSearch: 13 00:50:28 140.660486 0.039514 LBFGSLineSearch: 14 00:50:31 140.660112 0.068949 LBFGSLineSearch: 15 00:50:35 140.659874 0.032195 LBFGSLineSearch: 16 00:50:38 140.659753 0.031126 LBFGSLineSearch: 17 00:50:41 140.659426 0.061209 LBFGSLineSearch: 18 00:50:44 140.659358 0.020829 LBFGSLineSearch: 19 00:50:47 140.659348 0.001967 LBFGSLineSearch: 20 00:50:50 140.659348 0.000665 LBFGSLineSearch: 21 00:50:53 140.659348 0.000070 LBFGSLineSearch: 22 00:50:57 140.659348 0.000002 Minimization converged after 22 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:06 161.594542 1.495372 LBFGSLineSearch: 1 00:51:11 161.308068 0.512126 LBFGSLineSearch: 2 00:51:14 161.303369 0.599291 LBFGSLineSearch: 3 00:51:15 161.298929 0.780805 LBFGSLineSearch: 4 00:51:17 161.293382 0.229362 LBFGSLineSearch: 5 00:51:18 161.292624 0.221854 LBFGSLineSearch: 6 00:51:19 161.290604 0.236200 LBFGSLineSearch: 7 00:51:21 161.286030 0.131701 LBFGSLineSearch: 8 00:51:24 161.285483 0.088487 LBFGSLineSearch: 9 00:51:26 161.284927 0.080178 LBFGSLineSearch: 10 00:51:29 161.284714 0.073357 LBFGSLineSearch: 11 00:51:33 161.284163 0.074572 LBFGSLineSearch: 12 00:51:37 161.283371 0.056350 LBFGSLineSearch: 13 00:51:40 161.282937 0.089583 LBFGSLineSearch: 14 00:51:43 161.281223 0.189039 LBFGSLineSearch: 15 00:51:47 161.267965 1.257645 LBFGSLineSearch: 16 00:51:50 161.265685 1.489337 LBFGSLineSearch: 17 00:51:53 161.242509 1.943588 LBFGSLineSearch: 18 00:51:56 161.176799 1.876391 LBFGSLineSearch: 19 00:51:58 160.914318 2.945893 LBFGSLineSearch: 20 00:52:05 160.788893 4.324524 LBFGSLineSearch: 21 00:52:07 160.770324 5.901625 LBFGSLineSearch: 22 00:52:09 160.624125 2.909413 LBFGSLineSearch: 23 00:52:10 160.467416 1.730925 LBFGSLineSearch: 24 00:52:12 160.410397 0.620728 LBFGSLineSearch: 25 00:52:15 160.387367 0.703544 LBFGSLineSearch: 26 00:52:18 160.376002 0.263023 LBFGSLineSearch: 27 00:52:19 160.372041 0.279083 LBFGSLineSearch: 28 00:52:22 160.368910 0.351535 LBFGSLineSearch: 29 00:52:26 160.360350 0.591968 LBFGSLineSearch: 30 00:52:28 160.354662 0.267863 LBFGSLineSearch: 31 00:52:31 160.349905 0.386044 LBFGSLineSearch: 32 00:52:35 160.345031 0.380961 LBFGSLineSearch: 33 00:52:38 160.342782 0.179829 LBFGSLineSearch: 34 00:52:41 160.341968 0.070679 LBFGSLineSearch: 35 00:52:43 160.341846 0.030943 LBFGSLineSearch: 36 00:52:45 160.341816 0.011077 LBFGSLineSearch: 37 00:52:49 160.341803 0.006845 LBFGSLineSearch: 38 00:52:51 160.341801 0.003809 LBFGSLineSearch: 39 00:52:54 160.341800 0.000906 LBFGSLineSearch: 40 00:52:57 160.341800 0.000164 LBFGSLineSearch: 41 00:53:00 160.341800 0.000015 LBFGSLineSearch: 42 00:53:04 160.341800 0.000002 Minimization converged after 42 steps. Failed to get energy or crystal structure at pressure 406.3746693038588 GPa. Exception: ChangedSymmetryException('Redetected prototype label A2B5_oC28_66_l_agl does not match nominal A2B5_mC28_15_f_e2f.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:53:07 -69.358964 0.008098 LBFGSLineSearch: 1 00:53:11 -69.358965 0.001906 LBFGSLineSearch: 2 00:53:13 -69.358966 0.000996 LBFGSLineSearch: 3 00:53:15 -69.358966 0.000863 LBFGSLineSearch: 4 00:53:17 -69.358966 0.000638 LBFGSLineSearch: 5 00:53:20 -69.358966 0.000250 LBFGSLineSearch: 6 00:53:23 -69.358966 0.000198 LBFGSLineSearch: 7 00:53:27 -69.358966 0.000082 LBFGSLineSearch: 8 00:53:29 -69.358966 0.000031 LBFGSLineSearch: 9 00:53:32 -69.358966 0.000023 LBFGSLineSearch: 10 00:53:36 -69.358966 0.000016 LBFGSLineSearch: 11 00:53:38 -69.358966 0.000009 Minimization converged after 11 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:53:47 -69.773362 0.029608 LBFGSLineSearch: 1 00:53:52 -69.773767 0.019074 LBFGSLineSearch: 2 00:53:55 -69.773786 0.026227 LBFGSLineSearch: 3 00:53:56 -69.773832 0.011872 LBFGSLineSearch: 4 00:53:57 -69.773878 0.026556 LBFGSLineSearch: 5 00:54:00 -69.773934 0.007513 LBFGSLineSearch: 6 00:54:04 -69.773958 0.009086 LBFGSLineSearch: 7 00:54:05 -69.773967 0.005991 LBFGSLineSearch: 8 00:54:07 -69.773970 0.005202 LBFGSLineSearch: 9 00:54:11 -69.773978 0.006168 LBFGSLineSearch: 10 00:54:15 -69.773985 0.004553 LBFGSLineSearch: 11 00:54:18 -69.773989 0.003102 LBFGSLineSearch: 12 00:54:22 -69.773990 0.000897 LBFGSLineSearch: 13 00:54:26 -69.773991 0.001160 LBFGSLineSearch: 14 00:54:29 -69.773991 0.000275 LBFGSLineSearch: 15 00:54:32 -69.773991 0.000204 LBFGSLineSearch: 16 00:54:35 -69.773991 0.000187 LBFGSLineSearch: 17 00:54:37 -69.773991 0.000136 LBFGSLineSearch: 18 00:54:41 -69.773991 0.000108 LBFGSLineSearch: 19 00:54:44 -69.773991 0.000084 LBFGSLineSearch: 20 00:54:48 -69.773991 0.000075 LBFGSLineSearch: 21 00:54:50 -69.773991 0.000039 LBFGSLineSearch: 22 00:54:53 -69.773991 0.000000 Minimization converged after 22 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:55:02 -70.189647 0.029690 LBFGSLineSearch: 1 00:55:06 -70.190057 0.019042 LBFGSLineSearch: 2 00:55:08 -70.190078 0.025086 LBFGSLineSearch: 3 00:55:11 -70.190123 0.011579 LBFGSLineSearch: 4 00:55:14 -70.190169 0.025968 LBFGSLineSearch: 5 00:55:17 -70.190226 0.007533 LBFGSLineSearch: 6 00:55:19 -70.190251 0.009130 LBFGSLineSearch: 7 00:55:22 -70.190260 0.005984 LBFGSLineSearch: 8 00:55:25 -70.190263 0.005337 LBFGSLineSearch: 9 00:55:28 -70.190271 0.006718 LBFGSLineSearch: 10 00:55:30 -70.190279 0.004742 LBFGSLineSearch: 11 00:55:34 -70.190283 0.003150 LBFGSLineSearch: 12 00:55:38 -70.190285 0.001324 LBFGSLineSearch: 13 00:55:40 -70.190285 0.000771 LBFGSLineSearch: 14 00:55:43 -70.190285 0.001129 LBFGSLineSearch: 15 00:55:47 -70.190285 0.000217 LBFGSLineSearch: 16 00:55:50 -70.190285 0.000124 LBFGSLineSearch: 17 00:55:53 -70.190285 0.000154 LBFGSLineSearch: 18 00:55:56 -70.190285 0.000077 LBFGSLineSearch: 19 00:56:01 -70.190285 0.000036 LBFGSLineSearch: 20 00:56:05 -70.190285 0.000000 Minimization converged after 20 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:56:15 -70.607220 0.029781 LBFGSLineSearch: 1 00:56:16 -70.607635 0.019034 LBFGSLineSearch: 2 00:56:17 -70.607657 0.023871 LBFGSLineSearch: 3 00:56:18 -70.607702 0.011219 LBFGSLineSearch: 4 00:56:20 -70.607748 0.025256 LBFGSLineSearch: 5 00:56:21 -70.607807 0.007535 LBFGSLineSearch: 6 00:56:22 -70.607831 0.009165 LBFGSLineSearch: 7 00:56:23 -70.607841 0.005885 LBFGSLineSearch: 8 00:56:24 -70.607845 0.005517 LBFGSLineSearch: 9 00:56:25 -70.607853 0.007049 LBFGSLineSearch: 10 00:56:26 -70.607861 0.004809 LBFGSLineSearch: 11 00:56:27 -70.607865 0.002865 LBFGSLineSearch: 12 00:56:27 -70.607867 0.001398 LBFGSLineSearch: 13 00:56:28 -70.607867 0.000827 LBFGSLineSearch: 14 00:56:28 -70.607867 0.001003 LBFGSLineSearch: 15 00:56:29 -70.607867 0.000262 LBFGSLineSearch: 16 00:56:30 -70.607867 0.000206 LBFGSLineSearch: 17 00:56:31 -70.607867 0.000145 LBFGSLineSearch: 18 00:56:31 -70.607867 0.000120 LBFGSLineSearch: 19 00:56:32 -70.607867 0.000095 LBFGSLineSearch: 20 00:56:33 -70.607867 0.000061 LBFGSLineSearch: 21 00:56:34 -70.607867 0.000067 LBFGSLineSearch: 22 00:56:34 -70.607867 0.000053 LBFGSLineSearch: 23 00:56:34 -70.607867 0.000021 LBFGSLineSearch: 24 00:56:35 -70.607867 0.000001 Minimization converged after 24 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:56:43 -71.026100 0.029875 LBFGSLineSearch: 1 00:56:44 -71.026521 0.019024 LBFGSLineSearch: 2 00:56:45 -71.026544 0.022656 LBFGSLineSearch: 3 00:56:46 -71.026588 0.011285 LBFGSLineSearch: 4 00:56:47 -71.026635 0.024485 LBFGSLineSearch: 5 00:56:48 -71.026695 0.007575 LBFGSLineSearch: 6 00:56:50 -71.026718 0.009180 LBFGSLineSearch: 7 00:56:51 -71.026730 0.005667 LBFGSLineSearch: 8 00:56:52 -71.026734 0.005838 LBFGSLineSearch: 9 00:56:54 -71.026744 0.007122 LBFGSLineSearch: 10 00:56:55 -71.026752 0.005240 LBFGSLineSearch: 11 00:56:56 -71.026756 0.002782 LBFGSLineSearch: 12 00:56:56 -71.026757 0.001480 LBFGSLineSearch: 13 00:56:57 -71.026757 0.000890 LBFGSLineSearch: 14 00:56:57 -71.026757 0.000890 LBFGSLineSearch: 15 00:56:58 -71.026758 0.000939 LBFGSLineSearch: 16 00:56:59 -71.026758 0.000216 LBFGSLineSearch: 17 00:56:59 -71.026758 0.000097 LBFGSLineSearch: 18 00:56:59 -71.026758 0.000064 LBFGSLineSearch: 19 00:57:00 -71.026758 0.000062 LBFGSLineSearch: 20 00:57:00 -71.026758 0.000027 LBFGSLineSearch: 21 00:57:01 -71.026758 0.000000 Minimization converged after 21 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:57:08 -71.446309 0.029968 LBFGSLineSearch: 1 00:57:09 -71.446735 0.019015 LBFGSLineSearch: 2 00:57:10 -71.446760 0.021390 LBFGSLineSearch: 3 00:57:11 -71.446803 0.011369 LBFGSLineSearch: 4 00:57:11 -71.446851 0.023592 LBFGSLineSearch: 5 00:57:12 -71.446911 0.007614 LBFGSLineSearch: 6 00:57:13 -71.446934 0.008400 LBFGSLineSearch: 7 00:57:14 -71.446948 0.005612 LBFGSLineSearch: 8 00:57:14 -71.446952 0.006120 LBFGSLineSearch: 9 00:57:15 -71.446964 0.007610 LBFGSLineSearch: 10 00:57:16 -71.446972 0.005634 LBFGSLineSearch: 11 00:57:16 -71.446975 0.002784 LBFGSLineSearch: 12 00:57:17 -71.446976 0.001755 LBFGSLineSearch: 13 00:57:18 -71.446976 0.000932 LBFGSLineSearch: 14 00:57:19 -71.446977 0.001178 LBFGSLineSearch: 15 00:57:20 -71.446977 0.000234 LBFGSLineSearch: 16 00:57:20 -71.446977 0.000229 LBFGSLineSearch: 17 00:57:21 -71.446977 0.000165 LBFGSLineSearch: 18 00:57:22 -71.446977 0.000088 LBFGSLineSearch: 19 00:57:24 -71.446977 0.000075 LBFGSLineSearch: 20 00:57:24 -71.446977 0.000053 LBFGSLineSearch: 21 00:57:25 -71.446977 0.000048 LBFGSLineSearch: 22 00:57:26 -71.446977 0.000015 LBFGSLineSearch: 23 00:57:26 -71.446977 0.000000 Minimization converged after 23 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:57:35 -71.867868 0.030064 LBFGSLineSearch: 1 00:57:36 -71.868299 0.019003 LBFGSLineSearch: 2 00:57:36 -71.868325 0.020061 LBFGSLineSearch: 3 00:57:37 -71.868368 0.011419 LBFGSLineSearch: 4 00:57:38 -71.868417 0.022545 LBFGSLineSearch: 5 00:57:39 -71.868479 0.007637 LBFGSLineSearch: 6 00:57:40 -71.868500 0.008300 LBFGSLineSearch: 7 00:57:41 -71.868516 0.005806 LBFGSLineSearch: 8 00:57:42 -71.868521 0.006217 LBFGSLineSearch: 9 00:57:43 -71.868534 0.008270 LBFGSLineSearch: 10 00:57:44 -71.868542 0.005686 LBFGSLineSearch: 11 00:57:45 -71.868545 0.002407 LBFGSLineSearch: 12 00:57:48 -71.868546 0.001729 LBFGSLineSearch: 13 00:57:49 -71.868546 0.001036 LBFGSLineSearch: 14 00:57:50 -71.868546 0.001154 LBFGSLineSearch: 15 00:57:51 -71.868547 0.001226 LBFGSLineSearch: 16 00:57:52 -71.868547 0.000243 LBFGSLineSearch: 17 00:57:55 -71.868547 0.000067 LBFGSLineSearch: 18 00:57:56 -71.868547 0.000070 LBFGSLineSearch: 19 00:57:57 -71.868547 0.000044 LBFGSLineSearch: 20 00:57:57 -71.868547 0.000009 Minimization converged after 20 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:58:05 -72.290800 0.030168 LBFGSLineSearch: 1 00:58:06 -72.291237 0.018939 LBFGSLineSearch: 2 00:58:07 -72.291265 0.019244 LBFGSLineSearch: 3 00:58:07 -72.291306 0.011381 LBFGSLineSearch: 4 00:58:09 -72.291355 0.022518 LBFGSLineSearch: 5 00:58:10 -72.291420 0.007563 LBFGSLineSearch: 6 00:58:10 -72.291440 0.008356 LBFGSLineSearch: 7 00:58:11 -72.291458 0.006258 LBFGSLineSearch: 8 00:58:11 -72.291463 0.006351 LBFGSLineSearch: 9 00:58:12 -72.291477 0.009710 LBFGSLineSearch: 10 00:58:13 -72.291486 0.005607 LBFGSLineSearch: 11 00:58:13 -72.291489 0.001919 LBFGSLineSearch: 12 00:58:13 -72.291490 0.001609 LBFGSLineSearch: 13 00:58:14 -72.291490 0.001149 LBFGSLineSearch: 14 00:58:14 -72.291490 0.001233 LBFGSLineSearch: 15 00:58:16 -72.291491 0.001131 LBFGSLineSearch: 16 00:58:17 -72.291491 0.000253 LBFGSLineSearch: 17 00:58:17 -72.291491 0.000059 LBFGSLineSearch: 18 00:58:18 -72.291491 0.000047 LBFGSLineSearch: 19 00:58:19 -72.291491 0.000029 LBFGSLineSearch: 20 00:58:20 -72.291491 0.000075 LBFGSLineSearch: 21 00:58:21 -72.291491 0.000000 Minimization converged after 21 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:58:30 -72.715130 0.030260 LBFGSLineSearch: 1 00:58:31 -72.715573 0.018980 LBFGSLineSearch: 2 00:58:33 -72.715603 0.017366 LBFGSLineSearch: 3 00:58:34 -72.715644 0.011398 LBFGSLineSearch: 4 00:58:36 -72.715694 0.020353 LBFGSLineSearch: 5 00:58:37 -72.715760 0.007562 LBFGSLineSearch: 6 00:58:38 -72.715779 0.009090 LBFGSLineSearch: 7 00:58:38 -72.715799 0.006803 LBFGSLineSearch: 8 00:58:40 -72.715805 0.006445 LBFGSLineSearch: 9 00:58:43 -72.715823 0.007926 LBFGSLineSearch: 10 00:58:44 -72.715830 0.005256 LBFGSLineSearch: 11 00:58:45 -72.715832 0.001839 LBFGSLineSearch: 12 00:58:46 -72.715833 0.001706 LBFGSLineSearch: 13 00:58:47 -72.715834 0.001411 LBFGSLineSearch: 14 00:58:48 -72.715834 0.000817 LBFGSLineSearch: 15 00:58:49 -72.715834 0.000301 LBFGSLineSearch: 16 00:58:50 -72.715834 0.000256 LBFGSLineSearch: 17 00:58:50 -72.715834 0.000190 LBFGSLineSearch: 18 00:58:51 -72.715834 0.000072 LBFGSLineSearch: 19 00:58:52 -72.715834 0.000046 LBFGSLineSearch: 20 00:58:53 -72.715834 0.000044 LBFGSLineSearch: 21 00:58:54 -72.715834 0.000013 LBFGSLineSearch: 22 00:58:55 -72.715834 0.000001 Minimization converged after 22 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:59:02 -73.140887 0.030361 LBFGSLineSearch: 1 00:59:05 -73.141335 0.018961 LBFGSLineSearch: 2 00:59:05 -73.141367 0.017057 LBFGSLineSearch: 3 00:59:06 -73.141407 0.011329 LBFGSLineSearch: 4 00:59:08 -73.141457 0.019293 LBFGSLineSearch: 5 00:59:09 -73.141525 0.007692 LBFGSLineSearch: 6 00:59:09 -73.141545 0.009402 LBFGSLineSearch: 7 00:59:10 -73.141567 0.007285 LBFGSLineSearch: 8 00:59:11 -73.141574 0.006595 LBFGSLineSearch: 9 00:59:12 -73.141593 0.009599 LBFGSLineSearch: 10 00:59:13 -73.141599 0.003975 LBFGSLineSearch: 11 00:59:14 -73.141602 0.002524 LBFGSLineSearch: 12 00:59:14 -73.141603 0.002259 LBFGSLineSearch: 13 00:59:14 -73.141604 0.002524 LBFGSLineSearch: 14 00:59:15 -73.141604 0.001090 LBFGSLineSearch: 15 00:59:15 -73.141605 0.000430 LBFGSLineSearch: 16 00:59:16 -73.141605 0.000279 LBFGSLineSearch: 17 00:59:18 -73.141605 0.000138 LBFGSLineSearch: 18 00:59:20 -73.141605 0.000048 LBFGSLineSearch: 19 00:59:21 -73.141605 0.000034 LBFGSLineSearch: 20 00:59:22 -73.141605 0.000005 Minimization converged after 20 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:59:30 -73.568099 0.030467 LBFGSLineSearch: 1 00:59:32 -73.568554 0.018968 LBFGSLineSearch: 2 00:59:33 -73.568588 0.017129 LBFGSLineSearch: 3 00:59:33 -73.568627 0.011227 LBFGSLineSearch: 4 00:59:34 -73.568677 0.017789 LBFGSLineSearch: 5 00:59:34 -73.568748 0.008381 LBFGSLineSearch: 6 00:59:35 -73.568767 0.009672 LBFGSLineSearch: 7 00:59:35 -73.568792 0.007755 LBFGSLineSearch: 8 00:59:35 -73.568800 0.006729 LBFGSLineSearch: 9 00:59:35 -73.568811 0.011537 LBFGSLineSearch: 10 00:59:36 -73.568828 0.003872 LBFGSLineSearch: 11 00:59:36 -73.568830 0.002172 LBFGSLineSearch: 12 00:59:37 -73.568831 0.002118 LBFGSLineSearch: 13 00:59:37 -73.568832 0.001364 LBFGSLineSearch: 14 00:59:38 -73.568833 0.001346 LBFGSLineSearch: 15 00:59:38 -73.568833 0.000316 LBFGSLineSearch: 16 00:59:39 -73.568833 0.000234 LBFGSLineSearch: 17 00:59:39 -73.568833 0.000149 LBFGSLineSearch: 18 00:59:40 -73.568833 0.000056 LBFGSLineSearch: 19 00:59:41 -73.568833 0.000040 LBFGSLineSearch: 20 00:59:43 -73.568833 0.000026 LBFGSLineSearch: 21 00:59:46 -73.568833 0.000023 LBFGSLineSearch: 22 00:59:47 -73.568833 0.000000 Minimization converged after 22 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:59:55 -73.996802 0.030569 LBFGSLineSearch: 1 00:59:56 -73.997263 0.018942 LBFGSLineSearch: 2 00:59:57 -73.997299 0.017231 LBFGSLineSearch: 3 00:59:57 -73.997337 0.011066 LBFGSLineSearch: 4 00:59:59 -73.997387 0.017059 LBFGSLineSearch: 5 01:00:00 -73.997462 0.008989 LBFGSLineSearch: 6 01:00:01 -73.997482 0.009865 LBFGSLineSearch: 7 01:00:01 -73.997510 0.008269 LBFGSLineSearch: 8 01:00:02 -73.997518 0.007055 LBFGSLineSearch: 9 01:00:02 -73.997525 0.007711 LBFGSLineSearch: 10 01:00:03 -73.997548 0.003254 LBFGSLineSearch: 11 01:00:04 -73.997550 0.002806 LBFGSLineSearch: 12 01:00:05 -73.997551 0.002354 LBFGSLineSearch: 13 01:00:05 -73.997553 0.002836 LBFGSLineSearch: 14 01:00:06 -73.997555 0.000787 LBFGSLineSearch: 15 01:00:07 -73.997555 0.000364 LBFGSLineSearch: 16 01:00:07 -73.997555 0.000213 LBFGSLineSearch: 17 01:00:08 -73.997555 0.000166 LBFGSLineSearch: 18 01:00:09 -73.997555 0.000058 LBFGSLineSearch: 19 01:00:10 -73.997555 0.000045 LBFGSLineSearch: 20 01:00:10 -73.997555 0.000048 LBFGSLineSearch: 21 01:00:11 -73.997555 0.000039 LBFGSLineSearch: 22 01:00:12 -73.997555 0.000005 Minimization converged after 22 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:00:21 -74.427038 0.030681 LBFGSLineSearch: 1 01:00:22 -74.427506 0.018919 LBFGSLineSearch: 2 01:00:23 -74.427544 0.017322 LBFGSLineSearch: 3 01:00:23 -74.427582 0.010847 LBFGSLineSearch: 4 01:00:24 -74.427631 0.016928 LBFGSLineSearch: 5 01:00:25 -74.427710 0.009672 LBFGSLineSearch: 6 01:00:26 -74.427732 0.010623 LBFGSLineSearch: 7 01:00:27 -74.427763 0.008789 LBFGSLineSearch: 8 01:00:28 -74.427773 0.008726 LBFGSLineSearch: 9 01:00:28 -74.427780 0.007083 LBFGSLineSearch: 10 01:00:29 -74.427810 0.003418 LBFGSLineSearch: 11 01:00:30 -74.427811 0.002544 LBFGSLineSearch: 12 01:00:30 -74.427812 0.002289 LBFGSLineSearch: 13 01:00:31 -74.427815 0.001375 LBFGSLineSearch: 14 01:00:32 -74.427816 0.001187 LBFGSLineSearch: 15 01:00:33 -74.427816 0.000856 LBFGSLineSearch: 16 01:00:34 -74.427816 0.000366 LBFGSLineSearch: 17 01:00:36 -74.427816 0.000183 LBFGSLineSearch: 18 01:00:38 -74.427816 0.000140 LBFGSLineSearch: 19 01:00:39 -74.427816 0.000090 LBFGSLineSearch: 20 01:00:40 -74.427816 0.000075 LBFGSLineSearch: 21 01:00:40 -74.427816 0.000060 LBFGSLineSearch: 22 01:00:41 -74.427816 0.000058 LBFGSLineSearch: 23 01:00:42 -74.427816 0.000025 LBFGSLineSearch: 24 01:00:44 -74.427816 0.000004 Minimization converged after 24 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:00:52 -74.858867 0.030791 LBFGSLineSearch: 1 01:00:52 -74.859341 0.018905 LBFGSLineSearch: 2 01:00:53 -74.859383 0.017359 LBFGSLineSearch: 3 01:00:53 -74.859420 0.011004 LBFGSLineSearch: 4 01:00:53 -74.859468 0.017856 LBFGSLineSearch: 5 01:00:54 -74.859553 0.010414 LBFGSLineSearch: 6 01:00:55 -74.859576 0.012694 LBFGSLineSearch: 7 01:00:55 -74.859611 0.010084 LBFGSLineSearch: 8 01:00:56 -74.859626 0.010406 LBFGSLineSearch: 9 01:00:57 -74.859637 0.008110 LBFGSLineSearch: 10 01:00:58 -74.859678 0.003702 LBFGSLineSearch: 11 01:00:58 -74.859680 0.002983 LBFGSLineSearch: 12 01:00:59 -74.859680 0.002558 LBFGSLineSearch: 13 01:01:00 -74.859681 0.002748 LBFGSLineSearch: 14 01:01:00 -74.859683 0.001884 LBFGSLineSearch: 15 01:01:00 -74.859684 0.001950 LBFGSLineSearch: 16 01:01:01 -74.859686 0.000642 LBFGSLineSearch: 17 01:01:01 -74.859686 0.000319 LBFGSLineSearch: 18 01:01:02 -74.859686 0.000410 LBFGSLineSearch: 19 01:01:02 -74.859686 0.000109 LBFGSLineSearch: 20 01:01:04 -74.859686 0.000090 LBFGSLineSearch: 21 01:01:05 -74.859686 0.000077 LBFGSLineSearch: 22 01:01:06 -74.859686 0.000077 LBFGSLineSearch: 23 01:01:08 -74.859686 0.000056 LBFGSLineSearch: 24 01:01:10 -74.859686 0.000001 Minimization converged after 24 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:01:21 -75.292396 0.030908 LBFGSLineSearch: 1 01:01:23 -75.292877 0.018906 LBFGSLineSearch: 2 01:01:25 -75.292921 0.017359 LBFGSLineSearch: 3 01:01:26 -75.292957 0.011142 LBFGSLineSearch: 4 01:01:27 -75.293005 0.018341 LBFGSLineSearch: 5 01:01:28 -75.293097 0.009622 LBFGSLineSearch: 6 01:01:29 -75.293125 0.013311 LBFGSLineSearch: 7 01:01:30 -75.293173 0.013007 LBFGSLineSearch: 8 01:01:31 -75.293199 0.014427 LBFGSLineSearch: 9 01:01:32 -75.293223 0.013690 LBFGSLineSearch: 10 01:01:33 -75.293338 0.016345 LBFGSLineSearch: 11 01:01:34 -75.293983 0.093900 LBFGSLineSearch: 12 01:01:35 -75.294008 0.100829 LBFGSLineSearch: 13 01:01:36 -75.294904 0.096180 LBFGSLineSearch: 14 01:01:37 -75.295441 0.042833 LBFGSLineSearch: 15 01:01:38 -75.296007 0.051313 LBFGSLineSearch: 16 01:01:39 -75.296422 0.039301 LBFGSLineSearch: 17 01:01:40 -75.296663 0.035306 LBFGSLineSearch: 18 01:01:40 -75.296870 0.047388 LBFGSLineSearch: 19 01:01:41 -75.297389 0.055227 LBFGSLineSearch: 20 01:01:42 -75.298230 0.026542 LBFGSLineSearch: 21 01:01:42 -75.298268 0.007776 LBFGSLineSearch: 22 01:01:43 -75.298290 0.009665 LBFGSLineSearch: 23 01:01:43 -75.298302 0.004348 LBFGSLineSearch: 24 01:01:44 -75.298305 0.001763 LBFGSLineSearch: 25 01:01:45 -75.298306 0.001323 LBFGSLineSearch: 26 01:01:45 -75.298307 0.001199 LBFGSLineSearch: 27 01:01:46 -75.298307 0.001182 LBFGSLineSearch: 28 01:01:46 -75.298307 0.001029 LBFGSLineSearch: 29 01:01:48 -75.298308 0.000368 LBFGSLineSearch: 30 01:01:49 -75.298308 0.000019 LBFGSLineSearch: 31 01:01:50 -75.298308 0.000001 Minimization converged after 31 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:01:58 -75.734491 0.031156 LBFGSLineSearch: 1 01:02:00 -75.734984 0.018949 LBFGSLineSearch: 2 01:02:01 -75.735019 0.015791 LBFGSLineSearch: 3 01:02:02 -75.735046 0.010288 LBFGSLineSearch: 4 01:02:03 -75.735081 0.014355 LBFGSLineSearch: 5 01:02:04 -75.735117 0.011015 LBFGSLineSearch: 6 01:02:05 -75.735136 0.007363 LBFGSLineSearch: 7 01:02:06 -75.735146 0.004480 LBFGSLineSearch: 8 01:02:07 -75.735150 0.007423 LBFGSLineSearch: 9 01:02:07 -75.735157 0.004368 LBFGSLineSearch: 10 01:02:08 -75.735161 0.004686 LBFGSLineSearch: 11 01:02:09 -75.735167 0.004204 LBFGSLineSearch: 12 01:02:10 -75.735172 0.003383 LBFGSLineSearch: 13 01:02:11 -75.735174 0.001465 LBFGSLineSearch: 14 01:02:12 -75.735174 0.001356 LBFGSLineSearch: 15 01:02:14 -75.735175 0.000530 LBFGSLineSearch: 16 01:02:15 -75.735175 0.000426 LBFGSLineSearch: 17 01:02:15 -75.735175 0.000282 LBFGSLineSearch: 18 01:02:17 -75.735175 0.000251 LBFGSLineSearch: 19 01:02:18 -75.735175 0.000081 LBFGSLineSearch: 20 01:02:19 -75.735175 0.000078 LBFGSLineSearch: 21 01:02:19 -75.735175 0.000032 LBFGSLineSearch: 22 01:02:20 -75.735175 0.000009 Minimization converged after 22 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:02:26 -76.172729 0.031260 LBFGSLineSearch: 1 01:02:27 -76.173228 0.019132 LBFGSLineSearch: 2 01:02:28 -76.173264 0.016207 LBFGSLineSearch: 3 01:02:29 -76.173291 0.010513 LBFGSLineSearch: 4 01:02:30 -76.173327 0.015074 LBFGSLineSearch: 5 01:02:31 -76.173361 0.011671 LBFGSLineSearch: 6 01:02:33 -76.173381 0.007715 LBFGSLineSearch: 7 01:02:34 -76.173392 0.004463 LBFGSLineSearch: 8 01:02:37 -76.173396 0.007350 LBFGSLineSearch: 9 01:02:40 -76.173403 0.004249 LBFGSLineSearch: 10 01:02:42 -76.173407 0.004626 LBFGSLineSearch: 11 01:02:43 -76.173413 0.004428 LBFGSLineSearch: 12 01:02:43 -76.173418 0.003161 LBFGSLineSearch: 13 01:02:44 -76.173419 0.001418 LBFGSLineSearch: 14 01:02:45 -76.173420 0.001236 LBFGSLineSearch: 15 01:02:45 -76.173420 0.000480 LBFGSLineSearch: 16 01:02:46 -76.173420 0.000605 LBFGSLineSearch: 17 01:02:46 -76.173420 0.000223 LBFGSLineSearch: 18 01:02:48 -76.173420 0.000405 LBFGSLineSearch: 19 01:02:48 -76.173420 0.000061 LBFGSLineSearch: 20 01:02:49 -76.173420 0.000079 LBFGSLineSearch: 21 01:02:52 -76.173420 0.000000 Minimization converged after 21 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:03:01 -76.612360 0.031353 LBFGSLineSearch: 1 01:03:02 -76.612865 0.018897 LBFGSLineSearch: 2 01:03:02 -76.612903 0.016284 LBFGSLineSearch: 3 01:03:03 -76.612930 0.010783 LBFGSLineSearch: 4 01:03:03 -76.612966 0.014826 LBFGSLineSearch: 5 01:03:04 -76.613000 0.011843 LBFGSLineSearch: 6 01:03:04 -76.613020 0.007714 LBFGSLineSearch: 7 01:03:04 -76.613031 0.004440 LBFGSLineSearch: 8 01:03:05 -76.613035 0.007340 LBFGSLineSearch: 9 01:03:06 -76.613042 0.004177 LBFGSLineSearch: 10 01:03:06 -76.613046 0.004611 LBFGSLineSearch: 11 01:03:07 -76.613051 0.004820 LBFGSLineSearch: 12 01:03:09 -76.613056 0.003305 LBFGSLineSearch: 13 01:03:12 -76.613058 0.001256 LBFGSLineSearch: 14 01:03:14 -76.613059 0.001490 LBFGSLineSearch: 15 01:03:16 -76.613059 0.000448 LBFGSLineSearch: 16 01:03:17 -76.613059 0.000432 LBFGSLineSearch: 17 01:03:17 -76.613059 0.000209 LBFGSLineSearch: 18 01:03:18 -76.613059 0.000470 LBFGSLineSearch: 19 01:03:19 -76.613059 0.000049 LBFGSLineSearch: 20 01:03:20 -76.613059 0.000030 LBFGSLineSearch: 21 01:03:21 -76.613059 0.000005 Minimization converged after 21 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:03:29 -77.053400 0.031456 LBFGSLineSearch: 1 01:03:29 -77.053913 0.018923 LBFGSLineSearch: 2 01:03:30 -77.053951 0.016529 LBFGSLineSearch: 3 01:03:30 -77.053979 0.011039 LBFGSLineSearch: 4 01:03:31 -77.054016 0.015056 LBFGSLineSearch: 5 01:03:32 -77.054049 0.012248 LBFGSLineSearch: 6 01:03:33 -77.054069 0.007869 LBFGSLineSearch: 7 01:03:33 -77.054080 0.004437 LBFGSLineSearch: 8 01:03:36 -77.054084 0.007308 LBFGSLineSearch: 9 01:03:39 -77.054091 0.004098 LBFGSLineSearch: 10 01:03:41 -77.054095 0.004612 LBFGSLineSearch: 11 01:03:43 -77.054101 0.004955 LBFGSLineSearch: 12 01:03:44 -77.054106 0.003402 LBFGSLineSearch: 13 01:03:46 -77.054108 0.001096 LBFGSLineSearch: 14 01:03:48 -77.054109 0.000708 LBFGSLineSearch: 15 01:03:48 -77.054109 0.000421 LBFGSLineSearch: 16 01:03:49 -77.054109 0.000418 LBFGSLineSearch: 17 01:03:49 -77.054109 0.000209 LBFGSLineSearch: 18 01:03:50 -77.054109 0.000186 LBFGSLineSearch: 19 01:03:50 -77.054109 0.000040 LBFGSLineSearch: 20 01:03:50 -77.054109 0.000092 LBFGSLineSearch: 21 01:03:51 -77.054109 0.000003 Minimization converged after 21 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:03:57 -77.495870 0.031555 LBFGSLineSearch: 1 01:03:59 -77.496389 0.018912 LBFGSLineSearch: 2 01:04:00 -77.496430 0.016709 LBFGSLineSearch: 3 01:04:02 -77.496457 0.011307 LBFGSLineSearch: 4 01:04:04 -77.496495 0.015092 LBFGSLineSearch: 5 01:04:07 -77.496527 0.012573 LBFGSLineSearch: 6 01:04:08 -77.496547 0.007976 LBFGSLineSearch: 7 01:04:10 -77.496559 0.004440 LBFGSLineSearch: 8 01:04:11 -77.496563 0.007275 LBFGSLineSearch: 9 01:04:13 -77.496570 0.004059 LBFGSLineSearch: 10 01:04:14 -77.496574 0.004632 LBFGSLineSearch: 11 01:04:16 -77.496579 0.004930 LBFGSLineSearch: 12 01:04:19 -77.496585 0.003442 LBFGSLineSearch: 13 01:04:20 -77.496587 0.001058 LBFGSLineSearch: 14 01:04:21 -77.496587 0.000744 LBFGSLineSearch: 15 01:04:21 -77.496588 0.000397 LBFGSLineSearch: 16 01:04:22 -77.496588 0.000414 LBFGSLineSearch: 17 01:04:23 -77.496588 0.000387 LBFGSLineSearch: 18 01:04:24 -77.496588 0.000195 LBFGSLineSearch: 19 01:04:24 -77.496588 0.000026 LBFGSLineSearch: 20 01:04:25 -77.496588 0.000035 LBFGSLineSearch: 21 01:04:26 -77.496588 0.000008 Minimization converged after 21 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:04:35 -77.939788 0.031660 LBFGSLineSearch: 1 01:04:36 -77.940314 0.018598 LBFGSLineSearch: 2 01:04:37 -77.940356 0.016616 LBFGSLineSearch: 3 01:04:38 -77.940384 0.011665 LBFGSLineSearch: 4 01:04:39 -77.940422 0.014249 LBFGSLineSearch: 5 01:04:40 -77.940453 0.012663 LBFGSLineSearch: 6 01:04:41 -77.940474 0.007914 LBFGSLineSearch: 7 01:04:42 -77.940486 0.004440 LBFGSLineSearch: 8 01:04:43 -77.940489 0.007269 LBFGSLineSearch: 9 01:04:44 -77.940497 0.004235 LBFGSLineSearch: 10 01:04:45 -77.940501 0.004666 LBFGSLineSearch: 11 01:04:47 -77.940506 0.004911 LBFGSLineSearch: 12 01:04:49 -77.940512 0.003458 LBFGSLineSearch: 13 01:04:50 -77.940514 0.001008 LBFGSLineSearch: 14 01:04:51 -77.940515 0.000773 LBFGSLineSearch: 15 01:04:52 -77.940515 0.000377 LBFGSLineSearch: 16 01:04:54 -77.940515 0.000402 LBFGSLineSearch: 17 01:04:58 -77.940515 0.000413 LBFGSLineSearch: 18 01:04:59 -77.940515 0.000186 LBFGSLineSearch: 19 01:05:00 -77.940515 0.000108 LBFGSLineSearch: 20 01:05:01 -77.940515 0.000025 LBFGSLineSearch: 21 01:05:02 -77.940515 0.000034 LBFGSLineSearch: 22 01:05:03 -77.940515 0.000005 Minimization converged after 22 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:05:10 -78.385173 0.031765 LBFGSLineSearch: 1 01:05:11 -78.385707 0.018774 LBFGSLineSearch: 2 01:05:12 -78.385755 0.012391 LBFGSLineSearch: 3 01:05:13 -78.385791 0.010055 LBFGSLineSearch: 4 01:05:13 -78.385827 0.014476 LBFGSLineSearch: 5 01:05:15 -78.385854 0.021410 LBFGSLineSearch: 6 01:05:17 -78.385868 0.008258 LBFGSLineSearch: 7 01:05:18 -78.385880 0.005278 LBFGSLineSearch: 8 01:05:18 -78.385884 0.004368 LBFGSLineSearch: 9 01:05:19 -78.385888 0.006969 LBFGSLineSearch: 10 01:05:20 -78.385896 0.004512 LBFGSLineSearch: 11 01:05:21 -78.385901 0.004376 LBFGSLineSearch: 12 01:05:22 -78.385906 0.004027 LBFGSLineSearch: 13 01:05:23 -78.385910 0.002785 LBFGSLineSearch: 14 01:05:24 -78.385910 0.001412 LBFGSLineSearch: 15 01:05:25 -78.385911 0.001475 LBFGSLineSearch: 16 01:05:26 -78.385911 0.002214 LBFGSLineSearch: 17 01:05:27 -78.385912 0.000473 LBFGSLineSearch: 18 01:05:29 -78.385912 0.000165 LBFGSLineSearch: 19 01:05:30 -78.385912 0.000197 LBFGSLineSearch: 20 01:05:30 -78.385912 0.000072 LBFGSLineSearch: 21 01:05:31 -78.385912 0.000060 LBFGSLineSearch: 22 01:05:31 -78.385912 0.000024 LBFGSLineSearch: 23 01:05:32 -78.385912 0.000016 LBFGSLineSearch: 24 01:05:33 -78.385912 0.000011 LBFGSLineSearch: 25 01:05:33 -78.385912 0.000001 Minimization converged after 25 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:05:42 -78.832085 0.031870 LBFGSLineSearch: 1 01:05:43 -78.832625 0.018738 LBFGSLineSearch: 2 01:05:44 -78.832723 0.021809 LBFGSLineSearch: 3 01:05:45 -78.832858 0.012863 LBFGSLineSearch: 4 01:05:46 -78.832916 0.011464 LBFGSLineSearch: 5 01:05:47 -78.832956 0.011837 LBFGSLineSearch: 6 01:05:48 -78.832993 0.013647 LBFGSLineSearch: 7 01:05:49 -78.833041 0.016628 LBFGSLineSearch: 8 01:05:50 -78.833084 0.012075 LBFGSLineSearch: 9 01:05:51 -78.833178 0.028575 LBFGSLineSearch: 10 01:05:52 -78.833232 0.012222 LBFGSLineSearch: 11 01:05:53 -78.833241 0.005638 LBFGSLineSearch: 12 01:05:53 -78.833245 0.003761 LBFGSLineSearch: 13 01:05:54 -78.833249 0.006030 LBFGSLineSearch: 14 01:05:56 -78.833256 0.001623 LBFGSLineSearch: 15 01:05:57 -78.833257 0.001120 LBFGSLineSearch: 16 01:05:58 -78.833257 0.001055 LBFGSLineSearch: 17 01:05:58 -78.833257 0.001041 LBFGSLineSearch: 18 01:05:59 -78.833258 0.000964 LBFGSLineSearch: 19 01:06:00 -78.833258 0.000423 LBFGSLineSearch: 20 01:06:01 -78.833258 0.000216 LBFGSLineSearch: 21 01:06:02 -78.833258 0.000173 LBFGSLineSearch: 22 01:06:03 -78.833258 0.000162 LBFGSLineSearch: 23 01:06:04 -78.833258 0.000138 LBFGSLineSearch: 24 01:06:05 -78.833258 0.000022 LBFGSLineSearch: 25 01:06:06 -78.833258 0.000003 Minimization converged after 25 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:06:18 -79.281846 0.032044 LBFGSLineSearch: 1 01:06:19 -79.282397 0.018723 LBFGSLineSearch: 2 01:06:20 -79.282496 0.021863 LBFGSLineSearch: 3 01:06:20 -79.282633 0.012604 LBFGSLineSearch: 4 01:06:21 -79.282689 0.011419 LBFGSLineSearch: 5 01:06:21 -79.282732 0.011978 LBFGSLineSearch: 6 01:06:22 -79.282772 0.012597 LBFGSLineSearch: 7 01:06:22 -79.282833 0.020651 LBFGSLineSearch: 8 01:06:23 -79.282905 0.016251 LBFGSLineSearch: 9 01:06:24 -79.283070 0.044594 LBFGSLineSearch: 10 01:06:25 -79.304440 0.458251 LBFGSLineSearch: 11 01:06:26 -79.304488 0.474054 LBFGSLineSearch: 12 01:06:26 -79.327381 0.684329 LBFGSLineSearch: 13 01:06:28 -79.377793 0.425313 LBFGSLineSearch: 14 01:06:30 -79.397032 0.314341 LBFGSLineSearch: 15 01:06:31 -79.416606 0.282524 LBFGSLineSearch: 16 01:06:32 -79.458156 0.352584 LBFGSLineSearch: 17 01:06:32 -79.489565 0.329002 LBFGSLineSearch: 18 01:06:33 -79.507178 0.226028 LBFGSLineSearch: 19 01:06:33 -79.514071 0.237764 LBFGSLineSearch: 20 01:06:33 -79.539375 0.183385 LBFGSLineSearch: 21 01:06:33 -79.550914 0.225428 LBFGSLineSearch: 22 01:06:34 -79.557905 0.181413 LBFGSLineSearch: 23 01:06:34 -79.567127 0.246405 LBFGSLineSearch: 24 01:06:35 -79.579756 0.250575 LBFGSLineSearch: 25 01:06:35 -79.583653 0.090049 LBFGSLineSearch: 26 01:06:36 -79.585219 0.071498 LBFGSLineSearch: 27 01:06:36 -79.585924 0.055577 LBFGSLineSearch: 28 01:06:37 -79.586586 0.052422 LBFGSLineSearch: 29 01:06:39 -79.587171 0.008833 LBFGSLineSearch: 30 01:06:39 -79.587177 0.008783 LBFGSLineSearch: 31 01:06:40 -79.587183 0.008404 LBFGSLineSearch: 32 01:06:41 -79.587241 0.003736 LBFGSLineSearch: 33 01:06:42 -79.587243 0.000342 LBFGSLineSearch: 34 01:06:44 -79.587243 0.000021 LBFGSLineSearch: 35 01:06:47 -79.587243 0.000002 Minimization converged after 35 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:06:56 -80.039011 0.032270 LBFGSLineSearch: 1 01:06:57 -80.039570 0.017739 LBFGSLineSearch: 2 01:06:58 -80.039638 0.018677 LBFGSLineSearch: 3 01:06:59 -80.039722 0.013440 LBFGSLineSearch: 4 01:07:00 -80.039783 0.010495 LBFGSLineSearch: 5 01:07:01 -80.039816 0.007512 LBFGSLineSearch: 6 01:07:02 -80.039829 0.009271 LBFGSLineSearch: 7 01:07:03 -80.039841 0.008267 LBFGSLineSearch: 8 01:07:04 -80.039856 0.004710 LBFGSLineSearch: 9 01:07:04 -80.039861 0.004230 LBFGSLineSearch: 10 01:07:06 -80.039866 0.004145 LBFGSLineSearch: 11 01:07:08 -80.039871 0.001965 LBFGSLineSearch: 12 01:07:11 -80.039873 0.002813 LBFGSLineSearch: 13 01:07:12 -80.039874 0.002047 LBFGSLineSearch: 14 01:07:13 -80.039874 0.001983 LBFGSLineSearch: 15 01:07:14 -80.039875 0.003368 LBFGSLineSearch: 16 01:07:15 -80.039876 0.001110 LBFGSLineSearch: 17 01:07:16 -80.039877 0.000942 LBFGSLineSearch: 18 01:07:18 -80.039877 0.001782 LBFGSLineSearch: 19 01:07:19 -80.039877 0.000191 LBFGSLineSearch: 20 01:07:20 -80.039878 0.000088 LBFGSLineSearch: 21 01:07:20 -80.039878 0.000060 LBFGSLineSearch: 22 01:07:21 -80.039878 0.000063 LBFGSLineSearch: 23 01:07:22 -80.039878 0.000059 LBFGSLineSearch: 24 01:07:23 -80.039878 0.000000 Minimization converged after 24 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:31 -80.493384 0.032393 LBFGSLineSearch: 1 01:07:34 -80.493952 0.017724 LBFGSLineSearch: 2 01:07:35 -80.494023 0.018836 LBFGSLineSearch: 3 01:07:37 -80.494107 0.013700 LBFGSLineSearch: 4 01:07:37 -80.494170 0.010462 LBFGSLineSearch: 5 01:07:38 -80.494203 0.007567 LBFGSLineSearch: 6 01:07:39 -80.494217 0.009341 LBFGSLineSearch: 7 01:07:40 -80.494229 0.008454 LBFGSLineSearch: 8 01:07:41 -80.494245 0.004890 LBFGSLineSearch: 9 01:07:44 -80.494251 0.004321 LBFGSLineSearch: 10 01:07:45 -80.494256 0.004060 LBFGSLineSearch: 11 01:07:47 -80.494260 0.002020 LBFGSLineSearch: 12 01:07:48 -80.494263 0.002924 LBFGSLineSearch: 13 01:07:49 -80.494263 0.002051 LBFGSLineSearch: 14 01:07:49 -80.494264 0.002020 LBFGSLineSearch: 15 01:07:50 -80.494264 0.003474 LBFGSLineSearch: 16 01:07:51 -80.494266 0.000873 LBFGSLineSearch: 17 01:07:52 -80.494266 0.001225 LBFGSLineSearch: 18 01:07:52 -80.494267 0.000914 LBFGSLineSearch: 19 01:07:53 -80.494267 0.000255 LBFGSLineSearch: 20 01:07:53 -80.494267 0.000203 LBFGSLineSearch: 21 01:07:54 -80.494267 0.000167 LBFGSLineSearch: 22 01:07:54 -80.494267 0.000123 LBFGSLineSearch: 23 01:07:54 -80.494267 0.000078 LBFGSLineSearch: 24 01:07:55 -80.494267 0.000075 LBFGSLineSearch: 25 01:07:56 -80.494267 0.000100 LBFGSLineSearch: 26 01:07:56 -80.494267 0.000044 LBFGSLineSearch: 27 01:07:57 -80.494267 0.000011 LBFGSLineSearch: 28 01:07:59 -80.494267 0.000002 Minimization converged after 28 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:08 -80.949545 0.032520 LBFGSLineSearch: 1 01:08:09 -80.950122 0.017719 LBFGSLineSearch: 2 01:08:10 -80.950196 0.019003 LBFGSLineSearch: 3 01:08:11 -80.950281 0.013938 LBFGSLineSearch: 4 01:08:12 -80.950345 0.010422 LBFGSLineSearch: 5 01:08:13 -80.950379 0.007621 LBFGSLineSearch: 6 01:08:14 -80.950393 0.009404 LBFGSLineSearch: 7 01:08:15 -80.950405 0.008636 LBFGSLineSearch: 8 01:08:16 -80.950422 0.005065 LBFGSLineSearch: 9 01:08:17 -80.950428 0.004404 LBFGSLineSearch: 10 01:08:18 -80.950433 0.003979 LBFGSLineSearch: 11 01:08:19 -80.950438 0.002079 LBFGSLineSearch: 12 01:08:19 -80.950440 0.003083 LBFGSLineSearch: 13 01:08:20 -80.950441 0.002030 LBFGSLineSearch: 14 01:08:21 -80.950441 0.002046 LBFGSLineSearch: 15 01:08:22 -80.950442 0.003295 LBFGSLineSearch: 16 01:08:22 -80.950444 0.000992 LBFGSLineSearch: 17 01:08:23 -80.950444 0.001266 LBFGSLineSearch: 18 01:08:23 -80.950444 0.001628 LBFGSLineSearch: 19 01:08:24 -80.950445 0.000192 LBFGSLineSearch: 20 01:08:25 -80.950445 0.000113 LBFGSLineSearch: 21 01:08:26 -80.950445 0.000091 LBFGSLineSearch: 22 01:08:27 -80.950445 0.000092 LBFGSLineSearch: 23 01:08:30 -80.950445 0.000072 LBFGSLineSearch: 24 01:08:32 -80.950445 0.000000 Minimization converged after 24 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:40 -81.407528 0.032649 LBFGSLineSearch: 1 01:08:41 -81.408113 0.017713 LBFGSLineSearch: 2 01:08:42 -81.408191 0.019179 LBFGSLineSearch: 3 01:08:43 -81.408277 0.014171 LBFGSLineSearch: 4 01:08:45 -81.408343 0.010371 LBFGSLineSearch: 5 01:08:46 -81.408377 0.007672 LBFGSLineSearch: 6 01:08:47 -81.408391 0.009462 LBFGSLineSearch: 7 01:08:47 -81.408404 0.008820 LBFGSLineSearch: 8 01:08:48 -81.408421 0.005238 LBFGSLineSearch: 9 01:08:48 -81.408428 0.004483 LBFGSLineSearch: 10 01:08:48 -81.408433 0.003885 LBFGSLineSearch: 11 01:08:49 -81.408438 0.002135 LBFGSLineSearch: 12 01:08:50 -81.408440 0.003220 LBFGSLineSearch: 13 01:08:51 -81.408441 0.002093 LBFGSLineSearch: 14 01:08:51 -81.408442 0.002896 LBFGSLineSearch: 15 01:08:52 -81.408444 0.001366 LBFGSLineSearch: 16 01:08:53 -81.408444 0.000828 LBFGSLineSearch: 17 01:08:54 -81.408444 0.001261 LBFGSLineSearch: 18 01:08:55 -81.408445 0.000486 LBFGSLineSearch: 19 01:08:56 -81.408445 0.000180 LBFGSLineSearch: 20 01:08:57 -81.408445 0.000142 LBFGSLineSearch: 21 01:08:58 -81.408445 0.000107 LBFGSLineSearch: 22 01:08:59 -81.408445 0.000149 LBFGSLineSearch: 23 01:08:59 -81.408445 0.000147 LBFGSLineSearch: 24 01:09:00 -81.408445 0.000001 Minimization converged after 24 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:07 -81.867368 0.032780 LBFGSLineSearch: 1 01:09:08 -81.867962 0.017707 LBFGSLineSearch: 2 01:09:09 -81.868044 0.019358 LBFGSLineSearch: 3 01:09:09 -81.868130 0.014394 LBFGSLineSearch: 4 01:09:12 -81.868198 0.010316 LBFGSLineSearch: 5 01:09:12 -81.868232 0.007720 LBFGSLineSearch: 6 01:09:13 -81.868247 0.009512 LBFGSLineSearch: 7 01:09:13 -81.868260 0.008997 LBFGSLineSearch: 8 01:09:14 -81.868278 0.005407 LBFGSLineSearch: 9 01:09:14 -81.868285 0.004554 LBFGSLineSearch: 10 01:09:15 -81.868290 0.003843 LBFGSLineSearch: 11 01:09:16 -81.868295 0.002197 LBFGSLineSearch: 12 01:09:16 -81.868297 0.003325 LBFGSLineSearch: 13 01:09:17 -81.868298 0.002080 LBFGSLineSearch: 14 01:09:18 -81.868299 0.002682 LBFGSLineSearch: 15 01:09:18 -81.868301 0.001308 LBFGSLineSearch: 16 01:09:19 -81.868302 0.000779 LBFGSLineSearch: 17 01:09:19 -81.868302 0.000982 LBFGSLineSearch: 18 01:09:20 -81.868302 0.000420 LBFGSLineSearch: 19 01:09:21 -81.868302 0.000174 LBFGSLineSearch: 20 01:09:24 -81.868302 0.000198 LBFGSLineSearch: 21 01:09:25 -81.868302 0.000137 LBFGSLineSearch: 22 01:09:27 -81.868302 0.000111 LBFGSLineSearch: 23 01:09:29 -81.868302 0.000041 LBFGSLineSearch: 24 01:09:30 -81.868302 0.000000 Minimization converged after 24 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:39 -82.329100 0.032914 LBFGSLineSearch: 1 01:09:40 -82.329704 0.017698 LBFGSLineSearch: 2 01:09:40 -82.329790 0.019542 LBFGSLineSearch: 3 01:09:41 -82.329877 0.014606 LBFGSLineSearch: 4 01:09:41 -82.329947 0.010252 LBFGSLineSearch: 5 01:09:42 -82.329982 0.007764 LBFGSLineSearch: 6 01:09:43 -82.329996 0.009554 LBFGSLineSearch: 7 01:09:44 -82.330010 0.009169 LBFGSLineSearch: 8 01:09:44 -82.330028 0.005570 LBFGSLineSearch: 9 01:09:45 -82.330036 0.004617 LBFGSLineSearch: 10 01:09:46 -82.330041 0.003978 LBFGSLineSearch: 11 01:09:46 -82.330046 0.002263 LBFGSLineSearch: 12 01:09:47 -82.330048 0.001728 LBFGSLineSearch: 13 01:09:47 -82.330049 0.001847 LBFGSLineSearch: 14 01:09:48 -82.330049 0.002055 LBFGSLineSearch: 15 01:09:48 -82.330050 0.002242 LBFGSLineSearch: 16 01:09:49 -82.330051 0.001938 LBFGSLineSearch: 17 01:09:50 -82.330052 0.001936 LBFGSLineSearch: 18 01:09:51 -82.330053 0.001050 LBFGSLineSearch: 19 01:09:52 -82.330053 0.000822 LBFGSLineSearch: 20 01:09:53 -82.330053 0.001000 LBFGSLineSearch: 21 01:09:54 -82.330053 0.000513 LBFGSLineSearch: 22 01:09:54 -82.330053 0.000149 LBFGSLineSearch: 23 01:09:55 -82.330053 0.000160 LBFGSLineSearch: 24 01:09:56 -82.330053 0.000166 LBFGSLineSearch: 25 01:09:58 -82.330053 0.000121 LBFGSLineSearch: 26 01:09:59 -82.330053 0.000098 LBFGSLineSearch: 27 01:10:01 -82.330053 0.000065 LBFGSLineSearch: 28 01:10:02 -82.330053 0.000011 LBFGSLineSearch: 29 01:10:05 -82.330053 0.000001 Minimization converged after 29 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:12 -82.792764 0.033051 LBFGSLineSearch: 1 01:10:13 -82.793376 0.017691 LBFGSLineSearch: 2 01:10:13 -82.793467 0.019733 LBFGSLineSearch: 3 01:10:14 -82.793556 0.014812 LBFGSLineSearch: 4 01:10:15 -82.793627 0.010183 LBFGSLineSearch: 5 01:10:15 -82.793662 0.007807 LBFGSLineSearch: 6 01:10:16 -82.793677 0.009590 LBFGSLineSearch: 7 01:10:17 -82.793692 0.009340 LBFGSLineSearch: 8 01:10:18 -82.793715 0.005694 LBFGSLineSearch: 9 01:10:19 -82.793722 0.007561 LBFGSLineSearch: 10 01:10:20 -82.793728 0.002602 LBFGSLineSearch: 11 01:10:21 -82.793730 0.002296 LBFGSLineSearch: 12 01:10:22 -82.793731 0.002035 LBFGSLineSearch: 13 01:10:22 -82.793732 0.002223 LBFGSLineSearch: 14 01:10:23 -82.793732 0.002673 LBFGSLineSearch: 15 01:10:25 -82.793735 0.000731 LBFGSLineSearch: 16 01:10:26 -82.793735 0.000975 LBFGSLineSearch: 17 01:10:27 -82.793736 0.000183 LBFGSLineSearch: 18 01:10:28 -82.793736 0.000188 LBFGSLineSearch: 19 01:10:29 -82.793736 0.000224 LBFGSLineSearch: 20 01:10:30 -82.793736 0.000173 LBFGSLineSearch: 21 01:10:30 -82.793736 0.000129 LBFGSLineSearch: 22 01:10:30 -82.793736 0.000159 LBFGSLineSearch: 23 01:10:31 -82.793736 0.000111 LBFGSLineSearch: 24 01:10:31 -82.793736 0.000051 LBFGSLineSearch: 25 01:10:31 -82.793736 0.000021 LBFGSLineSearch: 26 01:10:32 -82.793736 0.000003 Minimization converged after 26 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:40 -83.258397 0.033191 LBFGSLineSearch: 1 01:10:42 -83.259019 0.017676 LBFGSLineSearch: 2 01:10:43 -83.259115 0.019932 LBFGSLineSearch: 3 01:10:44 -83.259205 0.015021 LBFGSLineSearch: 4 01:10:45 -83.259278 0.010110 LBFGSLineSearch: 5 01:10:46 -83.259313 0.007847 LBFGSLineSearch: 6 01:10:47 -83.259328 0.009623 LBFGSLineSearch: 7 01:10:47 -83.259343 0.009509 LBFGSLineSearch: 8 01:10:50 -83.259367 0.005732 LBFGSLineSearch: 9 01:10:50 -83.259374 0.007569 LBFGSLineSearch: 10 01:10:51 -83.259381 0.002716 LBFGSLineSearch: 11 01:10:52 -83.259383 0.002560 LBFGSLineSearch: 12 01:10:55 -83.259384 0.002059 LBFGSLineSearch: 13 01:10:58 -83.259385 0.002224 LBFGSLineSearch: 14 01:11:01 -83.259385 0.003287 LBFGSLineSearch: 15 01:11:02 -83.259388 0.000602 LBFGSLineSearch: 16 01:11:03 -83.259389 0.000498 LBFGSLineSearch: 17 01:11:03 -83.259389 0.000255 LBFGSLineSearch: 18 01:11:05 -83.259389 0.000206 LBFGSLineSearch: 19 01:11:07 -83.259389 0.000244 LBFGSLineSearch: 20 01:11:08 -83.259389 0.000180 LBFGSLineSearch: 21 01:11:09 -83.259389 0.000123 LBFGSLineSearch: 22 01:11:10 -83.259389 0.000153 LBFGSLineSearch: 23 01:11:11 -83.259389 0.000069 LBFGSLineSearch: 24 01:11:12 -83.259389 0.000001 Minimization converged after 24 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:21 -83.726041 0.033332 LBFGSLineSearch: 1 01:11:23 -83.726673 0.017663 LBFGSLineSearch: 2 01:11:26 -83.726774 0.020139 LBFGSLineSearch: 3 01:11:28 -83.726865 0.015223 LBFGSLineSearch: 4 01:11:30 -83.726940 0.010033 LBFGSLineSearch: 5 01:11:33 -83.726976 0.007885 LBFGSLineSearch: 6 01:11:36 -83.726991 0.009651 LBFGSLineSearch: 7 01:11:36 -83.727007 0.009679 LBFGSLineSearch: 8 01:11:38 -83.727031 0.005820 LBFGSLineSearch: 9 01:11:39 -83.727038 0.007523 LBFGSLineSearch: 10 01:11:39 -83.727046 0.002828 LBFGSLineSearch: 11 01:11:40 -83.727047 0.002806 LBFGSLineSearch: 12 01:11:40 -83.727048 0.001956 LBFGSLineSearch: 13 01:11:41 -83.727049 0.002201 LBFGSLineSearch: 14 01:11:42 -83.727050 0.003356 LBFGSLineSearch: 15 01:11:42 -83.727053 0.000472 LBFGSLineSearch: 16 01:11:43 -83.727053 0.000319 LBFGSLineSearch: 17 01:11:44 -83.727053 0.000222 LBFGSLineSearch: 18 01:11:46 -83.727053 0.000204 LBFGSLineSearch: 19 01:11:49 -83.727053 0.000160 LBFGSLineSearch: 20 01:11:51 -83.727053 0.000166 LBFGSLineSearch: 21 01:11:52 -83.727053 0.000142 LBFGSLineSearch: 22 01:11:53 -83.727053 0.000085 LBFGSLineSearch: 23 01:11:53 -83.727053 0.000000 Minimization converged after 23 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:01 -84.195738 0.033478 LBFGSLineSearch: 1 01:12:02 -84.196380 0.017656 LBFGSLineSearch: 2 01:12:03 -84.196487 0.020358 LBFGSLineSearch: 3 01:12:04 -84.196580 0.015426 LBFGSLineSearch: 4 01:12:05 -84.196657 0.009953 LBFGSLineSearch: 5 01:12:05 -84.196692 0.007924 LBFGSLineSearch: 6 01:12:06 -84.196708 0.009677 LBFGSLineSearch: 7 01:12:06 -84.196725 0.009850 LBFGSLineSearch: 8 01:12:07 -84.196749 0.005917 LBFGSLineSearch: 9 01:12:08 -84.196756 0.007411 LBFGSLineSearch: 10 01:12:09 -84.196765 0.002945 LBFGSLineSearch: 11 01:12:09 -84.196766 0.002686 LBFGSLineSearch: 12 01:12:10 -84.196767 0.002161 LBFGSLineSearch: 13 01:12:12 -84.196768 0.002198 LBFGSLineSearch: 14 01:12:13 -84.196769 0.003024 LBFGSLineSearch: 15 01:12:14 -84.196772 0.000338 LBFGSLineSearch: 16 01:12:15 -84.196772 0.000226 LBFGSLineSearch: 17 01:12:15 -84.196772 0.000237 LBFGSLineSearch: 18 01:12:16 -84.196772 0.000229 LBFGSLineSearch: 19 01:12:17 -84.196772 0.000179 LBFGSLineSearch: 20 01:12:18 -84.196772 0.000160 LBFGSLineSearch: 21 01:12:19 -84.196772 0.000136 LBFGSLineSearch: 22 01:12:21 -84.196772 0.000088 LBFGSLineSearch: 23 01:12:22 -84.196772 0.000004 Minimization converged after 23 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:30 -84.667534 0.033628 LBFGSLineSearch: 1 01:12:31 -84.668186 0.017658 LBFGSLineSearch: 2 01:12:32 -84.668300 0.020592 LBFGSLineSearch: 3 01:12:32 -84.668394 0.015631 LBFGSLineSearch: 4 01:12:33 -84.668473 0.009872 LBFGSLineSearch: 5 01:12:33 -84.668509 0.007962 LBFGSLineSearch: 6 01:12:34 -84.668525 0.009700 LBFGSLineSearch: 7 01:12:34 -84.668542 0.010025 LBFGSLineSearch: 8 01:12:35 -84.668567 0.006030 LBFGSLineSearch: 9 01:12:35 -84.668574 0.007228 LBFGSLineSearch: 10 01:12:36 -84.668583 0.003069 LBFGSLineSearch: 11 01:12:37 -84.668585 0.002583 LBFGSLineSearch: 12 01:12:37 -84.668586 0.002299 LBFGSLineSearch: 13 01:12:38 -84.668587 0.002197 LBFGSLineSearch: 14 01:12:38 -84.668588 0.001784 LBFGSLineSearch: 15 01:12:39 -84.668590 0.003429 LBFGSLineSearch: 16 01:12:39 -84.668591 0.000265 LBFGSLineSearch: 17 01:12:40 -84.668591 0.000266 LBFGSLineSearch: 18 01:12:41 -84.668591 0.000237 LBFGSLineSearch: 19 01:12:41 -84.668591 0.000213 LBFGSLineSearch: 20 01:12:42 -84.668591 0.000121 LBFGSLineSearch: 21 01:12:43 -84.668591 0.000001 Minimization converged after 21 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:51 -85.141475 0.033778 LBFGSLineSearch: 1 01:12:51 -85.142139 0.017634 LBFGSLineSearch: 2 01:12:52 -85.142259 0.020828 LBFGSLineSearch: 3 01:12:53 -85.142356 0.015838 LBFGSLineSearch: 4 01:12:54 -85.142436 0.009789 LBFGSLineSearch: 5 01:12:56 -85.142472 0.008000 LBFGSLineSearch: 6 01:13:00 -85.142489 0.009722 LBFGSLineSearch: 7 01:13:03 -85.142507 0.010201 LBFGSLineSearch: 8 01:13:05 -85.142532 0.006125 LBFGSLineSearch: 9 01:13:06 -85.142539 0.007084 LBFGSLineSearch: 10 01:13:08 -85.142549 0.003199 LBFGSLineSearch: 11 01:13:09 -85.142550 0.002506 LBFGSLineSearch: 12 01:13:10 -85.142552 0.002397 LBFGSLineSearch: 13 01:13:12 -85.142553 0.002202 LBFGSLineSearch: 14 01:13:13 -85.142553 0.001872 LBFGSLineSearch: 15 01:13:14 -85.142556 0.003700 LBFGSLineSearch: 16 01:13:15 -85.142557 0.000325 LBFGSLineSearch: 17 01:13:16 -85.142557 0.000237 LBFGSLineSearch: 18 01:13:17 -85.142557 0.000223 LBFGSLineSearch: 19 01:13:18 -85.142557 0.000217 LBFGSLineSearch: 20 01:13:20 -85.142557 0.000013 LBFGSLineSearch: 21 01:13:22 -85.142557 0.000012 LBFGSLineSearch: 22 01:13:23 -85.142557 0.000000 Minimization converged after 22 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:32 -85.617613 0.033933 LBFGSLineSearch: 1 01:13:34 -85.618288 0.017624 LBFGSLineSearch: 2 01:13:34 -85.618415 0.021081 LBFGSLineSearch: 3 01:13:35 -85.618514 0.016044 LBFGSLineSearch: 4 01:13:35 -85.618596 0.009706 LBFGSLineSearch: 5 01:13:38 -85.618633 0.008040 LBFGSLineSearch: 6 01:13:40 -85.618650 0.009743 LBFGSLineSearch: 7 01:13:41 -85.618669 0.010381 LBFGSLineSearch: 8 01:13:41 -85.618695 0.006250 LBFGSLineSearch: 9 01:13:42 -85.618702 0.006870 LBFGSLineSearch: 10 01:13:42 -85.618712 0.003332 LBFGSLineSearch: 11 01:13:43 -85.618714 0.002481 LBFGSLineSearch: 12 01:13:45 -85.618715 0.002446 LBFGSLineSearch: 13 01:13:48 -85.618716 0.002212 LBFGSLineSearch: 14 01:13:49 -85.618717 0.002005 LBFGSLineSearch: 15 01:13:50 -85.618719 0.003825 LBFGSLineSearch: 16 01:13:52 -85.618720 0.001587 LBFGSLineSearch: 17 01:13:53 -85.618720 0.000377 LBFGSLineSearch: 18 01:13:54 -85.618720 0.000394 LBFGSLineSearch: 19 01:13:55 -85.618720 0.000164 LBFGSLineSearch: 20 01:13:55 -85.618720 0.000176 LBFGSLineSearch: 21 01:13:56 -85.618720 0.000210 LBFGSLineSearch: 22 01:13:57 -85.618720 0.000099 LBFGSLineSearch: 23 01:13:58 -85.618720 0.000041 LBFGSLineSearch: 24 01:13:59 -85.618720 0.000001 Minimization converged after 24 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:08 -86.096000 0.034092 LBFGSLineSearch: 1 01:14:09 -86.096686 0.017610 LBFGSLineSearch: 2 01:14:11 -86.096821 0.021345 LBFGSLineSearch: 3 01:14:13 -86.096923 0.016260 LBFGSLineSearch: 4 01:14:15 -86.097007 0.009623 LBFGSLineSearch: 5 01:14:17 -86.097044 0.008082 LBFGSLineSearch: 6 01:14:17 -86.097062 0.009765 LBFGSLineSearch: 7 01:14:18 -86.097081 0.010568 LBFGSLineSearch: 8 01:14:20 -86.097108 0.006384 LBFGSLineSearch: 9 01:14:24 -86.097115 0.006662 LBFGSLineSearch: 10 01:14:27 -86.097126 0.003115 LBFGSLineSearch: 11 01:14:29 -86.097127 0.002635 LBFGSLineSearch: 12 01:14:30 -86.097129 0.002672 LBFGSLineSearch: 13 01:14:30 -86.097130 0.002291 LBFGSLineSearch: 14 01:14:32 -86.097130 0.003044 LBFGSLineSearch: 15 01:14:33 -86.097134 0.000447 LBFGSLineSearch: 16 01:14:35 -86.097134 0.000396 LBFGSLineSearch: 17 01:14:36 -86.097134 0.000241 LBFGSLineSearch: 18 01:14:37 -86.097134 0.000177 LBFGSLineSearch: 19 01:14:38 -86.097134 0.000024 LBFGSLineSearch: 20 01:14:39 -86.097134 0.000001 Minimization converged after 20 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:48 -86.576692 0.034254 LBFGSLineSearch: 1 01:14:49 -86.577390 0.017601 LBFGSLineSearch: 2 01:14:50 -86.577534 0.021627 LBFGSLineSearch: 3 01:14:50 -86.577639 0.016480 LBFGSLineSearch: 4 01:14:50 -86.577724 0.009545 LBFGSLineSearch: 5 01:14:51 -86.577762 0.008125 LBFGSLineSearch: 6 01:14:52 -86.577781 0.009788 LBFGSLineSearch: 7 01:14:52 -86.577801 0.010763 LBFGSLineSearch: 8 01:14:53 -86.577828 0.006598 LBFGSLineSearch: 9 01:14:54 -86.577835 0.006474 LBFGSLineSearch: 10 01:14:55 -86.577846 0.002929 LBFGSLineSearch: 11 01:14:56 -86.577848 0.003184 LBFGSLineSearch: 12 01:14:57 -86.577850 0.002729 LBFGSLineSearch: 13 01:14:58 -86.577851 0.002222 LBFGSLineSearch: 14 01:14:58 -86.577852 0.002051 LBFGSLineSearch: 15 01:14:59 -86.577855 0.001981 LBFGSLineSearch: 16 01:15:00 -86.577855 0.000478 LBFGSLineSearch: 17 01:15:00 -86.577855 0.000662 LBFGSLineSearch: 18 01:15:01 -86.577855 0.000294 LBFGSLineSearch: 19 01:15:02 -86.577855 0.000258 LBFGSLineSearch: 20 01:15:04 -86.577856 0.000179 LBFGSLineSearch: 21 01:15:04 -86.577856 0.000167 LBFGSLineSearch: 22 01:15:05 -86.577856 0.000002 Minimization converged after 22 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:14 -87.059750 0.034422 LBFGSLineSearch: 1 01:15:15 -87.060461 0.017589 LBFGSLineSearch: 2 01:15:17 -87.060614 0.021925 LBFGSLineSearch: 3 01:15:18 -87.060721 0.016717 LBFGSLineSearch: 4 01:15:19 -87.060809 0.009465 LBFGSLineSearch: 5 01:15:19 -87.060848 0.008173 LBFGSLineSearch: 6 01:15:20 -87.060867 0.009813 LBFGSLineSearch: 7 01:15:21 -87.060888 0.010967 LBFGSLineSearch: 8 01:15:22 -87.060915 0.007258 LBFGSLineSearch: 9 01:15:23 -87.060923 0.006319 LBFGSLineSearch: 10 01:15:24 -87.060934 0.002769 LBFGSLineSearch: 11 01:15:25 -87.060936 0.003174 LBFGSLineSearch: 12 01:15:26 -87.060938 0.002257 LBFGSLineSearch: 13 01:15:28 -87.060939 0.002509 LBFGSLineSearch: 14 01:15:29 -87.060940 0.002187 LBFGSLineSearch: 15 01:15:31 -87.060943 0.002226 LBFGSLineSearch: 16 01:15:31 -87.060944 0.000710 LBFGSLineSearch: 17 01:15:33 -87.060944 0.000663 LBFGSLineSearch: 18 01:15:34 -87.060944 0.000524 LBFGSLineSearch: 19 01:15:35 -87.060944 0.000270 LBFGSLineSearch: 20 01:15:37 -87.060944 0.000296 LBFGSLineSearch: 21 01:15:39 -87.060945 0.000162 LBFGSLineSearch: 22 01:15:41 -87.060945 0.000207 LBFGSLineSearch: 23 01:15:42 -87.060945 0.000227 LBFGSLineSearch: 24 01:15:43 -87.060945 0.000000 Minimization converged after 24 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:51 -87.545239 0.034592 LBFGSLineSearch: 1 01:15:52 -87.545962 0.017585 LBFGSLineSearch: 2 01:15:53 -87.546125 0.022245 LBFGSLineSearch: 3 01:15:54 -87.546236 0.016961 LBFGSLineSearch: 4 01:15:55 -87.546326 0.009394 LBFGSLineSearch: 5 01:15:56 -87.546365 0.008224 LBFGSLineSearch: 6 01:15:57 -87.546385 0.009840 LBFGSLineSearch: 7 01:15:58 -87.546407 0.011184 LBFGSLineSearch: 8 01:15:59 -87.546429 0.007424 LBFGSLineSearch: 9 01:16:00 -87.546441 0.005141 LBFGSLineSearch: 10 01:16:01 -87.546447 0.005627 LBFGSLineSearch: 11 01:16:01 -87.546456 0.003840 LBFGSLineSearch: 12 01:16:02 -87.546458 0.002753 LBFGSLineSearch: 13 01:16:03 -87.546460 0.002655 LBFGSLineSearch: 14 01:16:04 -87.546462 0.002197 LBFGSLineSearch: 15 01:16:06 -87.546463 0.003120 LBFGSLineSearch: 16 01:16:07 -87.546465 0.000572 LBFGSLineSearch: 17 01:16:08 -87.546466 0.001701 LBFGSLineSearch: 18 01:16:09 -87.546466 0.000294 LBFGSLineSearch: 19 01:16:09 -87.546466 0.000254 LBFGSLineSearch: 20 01:16:10 -87.546466 0.000202 LBFGSLineSearch: 21 01:16:12 -87.546466 0.000227 LBFGSLineSearch: 22 01:16:13 -87.546466 0.000043 LBFGSLineSearch: 23 01:16:14 -87.546466 0.000000 Minimization converged after 23 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:23 -88.033227 0.034769 LBFGSLineSearch: 1 01:16:24 -88.033963 0.017579 LBFGSLineSearch: 2 01:16:25 -88.034137 0.022585 LBFGSLineSearch: 3 01:16:26 -88.034252 0.017226 LBFGSLineSearch: 4 01:16:26 -88.034344 0.009333 LBFGSLineSearch: 5 01:16:27 -88.034385 0.008281 LBFGSLineSearch: 6 01:16:27 -88.034405 0.009871 LBFGSLineSearch: 7 01:16:28 -88.034429 0.011414 LBFGSLineSearch: 8 01:16:29 -88.034451 0.007634 LBFGSLineSearch: 9 01:16:30 -88.034463 0.005218 LBFGSLineSearch: 10 01:16:31 -88.034469 0.005593 LBFGSLineSearch: 11 01:16:33 -88.034479 0.004451 LBFGSLineSearch: 12 01:16:35 -88.034482 0.002959 LBFGSLineSearch: 13 01:16:36 -88.034484 0.002702 LBFGSLineSearch: 14 01:16:36 -88.034486 0.002184 LBFGSLineSearch: 15 01:16:37 -88.034486 0.002059 LBFGSLineSearch: 16 01:16:38 -88.034488 0.002434 LBFGSLineSearch: 17 01:16:38 -88.034489 0.000992 LBFGSLineSearch: 18 01:16:39 -88.034489 0.000535 LBFGSLineSearch: 19 01:16:41 -88.034489 0.000966 LBFGSLineSearch: 20 01:16:42 -88.034490 0.000446 LBFGSLineSearch: 21 01:16:42 -88.034490 0.000296 LBFGSLineSearch: 22 01:16:43 -88.034490 0.000291 LBFGSLineSearch: 23 01:16:44 -88.034490 0.000310 LBFGSLineSearch: 24 01:16:45 -88.034490 0.000225 LBFGSLineSearch: 25 01:16:47 -88.034490 0.000063 LBFGSLineSearch: 26 01:16:47 -88.034490 0.000000 Minimization converged after 26 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:56 -88.523789 0.034950 LBFGSLineSearch: 1 01:16:57 -88.524539 0.017574 LBFGSLineSearch: 2 01:16:58 -88.524725 0.022949 LBFGSLineSearch: 3 01:16:59 -88.524844 0.017510 LBFGSLineSearch: 4 01:17:00 -88.524940 0.009564 LBFGSLineSearch: 5 01:17:01 -88.524981 0.008344 LBFGSLineSearch: 6 01:17:02 -88.525002 0.010035 LBFGSLineSearch: 7 01:17:03 -88.525028 0.011660 LBFGSLineSearch: 8 01:17:04 -88.525050 0.007859 LBFGSLineSearch: 9 01:17:05 -88.525062 0.005310 LBFGSLineSearch: 10 01:17:05 -88.525068 0.005519 LBFGSLineSearch: 11 01:17:07 -88.525079 0.005091 LBFGSLineSearch: 12 01:17:09 -88.525082 0.003173 LBFGSLineSearch: 13 01:17:12 -88.525085 0.002733 LBFGSLineSearch: 14 01:17:13 -88.525087 0.002168 LBFGSLineSearch: 15 01:17:14 -88.525087 0.002221 LBFGSLineSearch: 16 01:17:16 -88.525090 0.000768 LBFGSLineSearch: 17 01:17:16 -88.525090 0.001377 LBFGSLineSearch: 18 01:17:17 -88.525091 0.000594 LBFGSLineSearch: 19 01:17:18 -88.525091 0.000318 LBFGSLineSearch: 20 01:17:18 -88.525091 0.000275 LBFGSLineSearch: 21 01:17:20 -88.525091 0.000248 LBFGSLineSearch: 22 01:17:21 -88.525091 0.000221 LBFGSLineSearch: 23 01:17:23 -88.525091 0.000259 LBFGSLineSearch: 24 01:17:24 -88.525091 0.000066 LBFGSLineSearch: 25 01:17:27 -88.525091 0.000000 Minimization converged after 25 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:35 -89.017007 0.035137 LBFGSLineSearch: 1 01:17:36 -89.017772 0.017570 LBFGSLineSearch: 2 01:17:37 -89.017970 0.023339 LBFGSLineSearch: 3 01:17:37 -89.018094 0.017820 LBFGSLineSearch: 4 01:17:40 -89.018193 0.009814 LBFGSLineSearch: 5 01:17:41 -89.018235 0.008414 LBFGSLineSearch: 6 01:17:43 -89.018258 0.010221 LBFGSLineSearch: 7 01:17:44 -89.018285 0.011917 LBFGSLineSearch: 8 01:17:45 -89.018308 0.008090 LBFGSLineSearch: 9 01:17:46 -89.018320 0.005413 LBFGSLineSearch: 10 01:17:47 -89.018327 0.005423 LBFGSLineSearch: 11 01:17:50 -89.018338 0.005587 LBFGSLineSearch: 12 01:17:52 -89.018342 0.003541 LBFGSLineSearch: 13 01:17:53 -89.018344 0.002850 LBFGSLineSearch: 14 01:17:54 -89.018346 0.002093 LBFGSLineSearch: 15 01:17:54 -89.018347 0.002196 LBFGSLineSearch: 16 01:17:55 -89.018349 0.000871 LBFGSLineSearch: 17 01:17:56 -89.018350 0.000661 LBFGSLineSearch: 18 01:17:57 -89.018350 0.000642 LBFGSLineSearch: 19 01:17:57 -89.018351 0.000339 LBFGSLineSearch: 20 01:17:58 -89.018351 0.000534 LBFGSLineSearch: 21 01:17:59 -89.018351 0.000275 LBFGSLineSearch: 22 01:17:59 -89.018351 0.000237 LBFGSLineSearch: 23 01:18:00 -89.018351 0.000888 LBFGSLineSearch: 24 01:18:02 -89.018351 0.000000 Minimization converged after 24 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:12 -89.512968 0.035330 LBFGSLineSearch: 1 01:18:14 -89.513747 0.017570 LBFGSLineSearch: 2 01:18:14 -89.513960 0.023759 LBFGSLineSearch: 3 01:18:15 -89.514089 0.018146 LBFGSLineSearch: 4 01:18:17 -89.514191 0.010064 LBFGSLineSearch: 5 01:18:17 -89.514235 0.008541 LBFGSLineSearch: 6 01:18:17 -89.514258 0.010335 LBFGSLineSearch: 7 01:18:18 -89.514287 0.012040 LBFGSLineSearch: 8 01:18:18 -89.514310 0.008180 LBFGSLineSearch: 9 01:18:19 -89.514322 0.005470 LBFGSLineSearch: 10 01:18:19 -89.514328 0.004858 LBFGSLineSearch: 11 01:18:20 -89.514334 0.007990 LBFGSLineSearch: 12 01:18:21 -89.514344 0.003603 LBFGSLineSearch: 13 01:18:22 -89.514347 0.002188 LBFGSLineSearch: 14 01:18:22 -89.514348 0.002602 LBFGSLineSearch: 15 01:18:24 -89.514350 0.002086 LBFGSLineSearch: 16 01:18:25 -89.514351 0.002632 LBFGSLineSearch: 17 01:18:25 -89.514352 0.001160 LBFGSLineSearch: 18 01:18:26 -89.514352 0.000642 LBFGSLineSearch: 19 01:18:27 -89.514353 0.001474 LBFGSLineSearch: 20 01:18:27 -89.514353 0.000372 LBFGSLineSearch: 21 01:18:28 -89.514353 0.000354 LBFGSLineSearch: 22 01:18:29 -89.514353 0.000284 LBFGSLineSearch: 23 01:18:30 -89.514353 0.000318 LBFGSLineSearch: 24 01:18:30 -89.514353 0.000129 LBFGSLineSearch: 25 01:18:32 -89.514353 0.000002 Minimization converged after 25 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:41 -90.011756 0.035529 LBFGSLineSearch: 1 01:18:42 -90.012550 0.017566 LBFGSLineSearch: 2 01:18:43 -90.012779 0.024203 LBFGSLineSearch: 3 01:18:44 -90.012914 0.018481 LBFGSLineSearch: 4 01:18:45 -90.013020 0.010292 LBFGSLineSearch: 5 01:18:46 -90.013064 0.008636 LBFGSLineSearch: 6 01:18:47 -90.013089 0.010333 LBFGSLineSearch: 7 01:18:47 -90.013118 0.011984 LBFGSLineSearch: 8 01:18:49 -90.013142 0.008103 LBFGSLineSearch: 9 01:18:50 -90.013153 0.005480 LBFGSLineSearch: 10 01:18:50 -90.013160 0.004734 LBFGSLineSearch: 11 01:18:51 -90.013166 0.008053 LBFGSLineSearch: 12 01:18:52 -90.013175 0.003669 LBFGSLineSearch: 13 01:18:53 -90.013178 0.002181 LBFGSLineSearch: 14 01:18:54 -90.013180 0.002504 LBFGSLineSearch: 15 01:18:55 -90.013181 0.001856 LBFGSLineSearch: 16 01:18:55 -90.013182 0.002459 LBFGSLineSearch: 17 01:18:56 -90.013183 0.001187 LBFGSLineSearch: 18 01:18:57 -90.013183 0.000612 LBFGSLineSearch: 19 01:18:58 -90.013183 0.001313 LBFGSLineSearch: 20 01:18:59 -90.013184 0.000394 LBFGSLineSearch: 21 01:19:00 -90.013184 0.000389 LBFGSLineSearch: 22 01:19:00 -90.013184 0.000319 LBFGSLineSearch: 23 01:19:01 -90.013184 0.000279 LBFGSLineSearch: 24 01:19:02 -90.013184 0.000330 LBFGSLineSearch: 25 01:19:03 -90.013184 0.000061 LBFGSLineSearch: 26 01:19:03 -90.013184 0.000000 Minimization converged after 26 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:13 -90.513458 0.035734 LBFGSLineSearch: 1 01:19:15 -90.514268 0.017571 LBFGSLineSearch: 2 01:19:16 -90.514514 0.024678 LBFGSLineSearch: 3 01:19:16 -90.514656 0.018823 LBFGSLineSearch: 4 01:19:17 -90.514766 0.010515 LBFGSLineSearch: 5 01:19:19 -90.514812 0.008759 LBFGSLineSearch: 6 01:19:21 -90.514837 0.010260 LBFGSLineSearch: 7 01:19:22 -90.514867 0.011825 LBFGSLineSearch: 8 01:19:24 -90.514891 0.007949 LBFGSLineSearch: 9 01:19:25 -90.514902 0.005487 LBFGSLineSearch: 10 01:19:25 -90.514909 0.004549 LBFGSLineSearch: 11 01:19:27 -90.514914 0.008123 LBFGSLineSearch: 12 01:19:28 -90.514924 0.003748 LBFGSLineSearch: 13 01:19:29 -90.514927 0.002134 LBFGSLineSearch: 14 01:19:30 -90.514928 0.002384 LBFGSLineSearch: 15 01:19:31 -90.514930 0.001629 LBFGSLineSearch: 16 01:19:32 -90.514931 0.001969 LBFGSLineSearch: 17 01:19:34 -90.514931 0.001032 LBFGSLineSearch: 18 01:19:36 -90.514931 0.000584 LBFGSLineSearch: 19 01:19:39 -90.514932 0.001007 LBFGSLineSearch: 20 01:19:41 -90.514932 0.000442 LBFGSLineSearch: 21 01:19:42 -90.514932 0.000398 LBFGSLineSearch: 22 01:19:43 -90.514932 0.000371 LBFGSLineSearch: 23 01:19:46 -90.514932 0.000280 LBFGSLineSearch: 24 01:19:49 -90.514932 0.000265 LBFGSLineSearch: 25 01:19:50 -90.514932 0.000061 LBFGSLineSearch: 26 01:19:51 -90.514932 0.000004 Minimization converged after 26 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:59 -91.018171 0.035948 LBFGSLineSearch: 1 01:20:00 -91.018998 0.017560 LBFGSLineSearch: 2 01:20:01 -91.019262 0.025182 LBFGSLineSearch: 3 01:20:02 -91.019411 0.019198 LBFGSLineSearch: 4 01:20:03 -91.019526 0.010748 LBFGSLineSearch: 5 01:20:03 -91.019573 0.008919 LBFGSLineSearch: 6 01:20:04 -91.019599 0.010523 LBFGSLineSearch: 7 01:20:04 -91.019630 0.011623 LBFGSLineSearch: 8 01:20:05 -91.019654 0.007950 LBFGSLineSearch: 9 01:20:06 -91.019668 0.005852 LBFGSLineSearch: 10 01:20:07 -91.019674 0.007440 LBFGSLineSearch: 11 01:20:08 -91.019685 0.004168 LBFGSLineSearch: 12 01:20:09 -91.019690 0.002164 LBFGSLineSearch: 13 01:20:09 -91.019692 0.002434 LBFGSLineSearch: 14 01:20:10 -91.019693 0.001456 LBFGSLineSearch: 15 01:20:13 -91.019694 0.000704 LBFGSLineSearch: 16 01:20:14 -91.019694 0.000581 LBFGSLineSearch: 17 01:20:15 -91.019695 0.000596 LBFGSLineSearch: 18 01:20:17 -91.019695 0.000529 LBFGSLineSearch: 19 01:20:17 -91.019695 0.000413 LBFGSLineSearch: 20 01:20:18 -91.019695 0.000394 LBFGSLineSearch: 21 01:20:19 -91.019695 0.000364 LBFGSLineSearch: 22 01:20:20 -91.019695 0.000276 LBFGSLineSearch: 23 01:20:21 -91.019695 0.000091 LBFGSLineSearch: 24 01:20:22 -91.019695 0.000000 Minimization converged after 24 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:31 -91.526000 0.036165 LBFGSLineSearch: 1 01:20:33 -91.526845 0.017576 LBFGSLineSearch: 2 01:20:34 -91.527130 0.025731 LBFGSLineSearch: 3 01:20:35 -91.527287 0.019587 LBFGSLineSearch: 4 01:20:37 -91.527407 0.010997 LBFGSLineSearch: 5 01:20:38 -91.527456 0.009086 LBFGSLineSearch: 6 01:20:39 -91.527482 0.010889 LBFGSLineSearch: 7 01:20:40 -91.527515 0.011421 LBFGSLineSearch: 8 01:20:41 -91.527538 0.008573 LBFGSLineSearch: 9 01:20:43 -91.527553 0.005444 LBFGSLineSearch: 10 01:20:45 -91.527559 0.007450 LBFGSLineSearch: 11 01:20:48 -91.527570 0.004282 LBFGSLineSearch: 12 01:20:51 -91.527576 0.001991 LBFGSLineSearch: 13 01:20:54 -91.527578 0.000908 LBFGSLineSearch: 14 01:20:55 -91.527578 0.001293 LBFGSLineSearch: 15 01:20:56 -91.527579 0.001233 LBFGSLineSearch: 16 01:20:57 -91.527579 0.000558 LBFGSLineSearch: 17 01:20:59 -91.527580 0.001192 LBFGSLineSearch: 18 01:20:59 -91.527580 0.000404 LBFGSLineSearch: 19 01:21:00 -91.527580 0.000402 LBFGSLineSearch: 20 01:21:01 -91.527580 0.000539 LBFGSLineSearch: 21 01:21:02 -91.527580 0.000265 LBFGSLineSearch: 22 01:21:03 -91.527580 0.000063 LBFGSLineSearch: 23 01:21:04 -91.527580 0.000000 Minimization converged after 23 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:14 -92.037065 0.036392 LBFGSLineSearch: 1 01:21:15 -92.037927 0.017580 LBFGSLineSearch: 2 01:21:16 -92.038236 0.026322 LBFGSLineSearch: 3 01:21:17 -92.038402 0.020026 LBFGSLineSearch: 4 01:21:18 -92.038528 0.011277 LBFGSLineSearch: 5 01:21:19 -92.038578 0.009276 LBFGSLineSearch: 6 01:21:19 -92.038606 0.011277 LBFGSLineSearch: 7 01:21:20 -92.038640 0.011224 LBFGSLineSearch: 8 01:21:22 -92.038662 0.009358 LBFGSLineSearch: 9 01:21:23 -92.038679 0.005042 LBFGSLineSearch: 10 01:21:24 -92.038686 0.007493 LBFGSLineSearch: 11 01:21:25 -92.038695 0.004311 LBFGSLineSearch: 12 01:21:26 -92.038702 0.002100 LBFGSLineSearch: 13 01:21:27 -92.038704 0.000908 LBFGSLineSearch: 14 01:21:27 -92.038704 0.001177 LBFGSLineSearch: 15 01:21:28 -92.038705 0.001102 LBFGSLineSearch: 16 01:21:28 -92.038706 0.000544 LBFGSLineSearch: 17 01:21:29 -92.038706 0.001366 LBFGSLineSearch: 18 01:21:30 -92.038706 0.000400 LBFGSLineSearch: 19 01:21:32 -92.038706 0.000454 LBFGSLineSearch: 20 01:21:33 -92.038706 0.000308 LBFGSLineSearch: 21 01:21:34 -92.038706 0.000223 LBFGSLineSearch: 22 01:21:35 -92.038706 0.000208 LBFGSLineSearch: 23 01:21:36 -92.038706 0.000000 Minimization converged after 23 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:45 -92.551496 0.036628 LBFGSLineSearch: 1 01:21:46 -92.552616 0.032656 LBFGSLineSearch: 2 01:21:48 -92.552928 0.025589 LBFGSLineSearch: 3 01:21:49 -92.552994 0.013096 LBFGSLineSearch: 4 01:21:50 -92.553026 0.011443 LBFGSLineSearch: 5 01:21:50 -92.553060 0.016412 LBFGSLineSearch: 6 01:21:51 -92.553106 0.010060 LBFGSLineSearch: 7 01:21:51 -92.553139 0.011323 LBFGSLineSearch: 8 01:21:52 -92.553162 0.008712 LBFGSLineSearch: 9 01:21:53 -92.553178 0.005664 LBFGSLineSearch: 10 01:21:54 -92.553187 0.005933 LBFGSLineSearch: 11 01:21:54 -92.553195 0.004446 LBFGSLineSearch: 12 01:21:55 -92.553202 0.002222 LBFGSLineSearch: 13 01:21:57 -92.553204 0.000997 LBFGSLineSearch: 14 01:21:58 -92.553204 0.001068 LBFGSLineSearch: 15 01:21:59 -92.553205 0.001199 LBFGSLineSearch: 16 01:22:01 -92.553205 0.000639 LBFGSLineSearch: 17 01:22:03 -92.553206 0.001651 LBFGSLineSearch: 18 01:22:04 -92.553206 0.000454 LBFGSLineSearch: 19 01:22:04 -92.553206 0.000143 LBFGSLineSearch: 20 01:22:04 -92.553206 0.000112 LBFGSLineSearch: 21 01:22:05 -92.553206 0.000116 LBFGSLineSearch: 22 01:22:05 -92.553206 0.000147 LBFGSLineSearch: 23 01:22:07 -92.553206 0.000030 LBFGSLineSearch: 24 01:22:08 -92.553206 0.000000 Minimization converged after 24 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:17 -93.069441 0.036874 LBFGSLineSearch: 1 01:22:19 -93.070605 0.033512 LBFGSLineSearch: 2 01:22:20 -93.070934 0.026481 LBFGSLineSearch: 3 01:22:21 -93.071006 0.013498 LBFGSLineSearch: 4 01:22:23 -93.071040 0.011782 LBFGSLineSearch: 5 01:22:25 -93.071075 0.016698 LBFGSLineSearch: 6 01:22:27 -93.071123 0.010335 LBFGSLineSearch: 7 01:22:29 -93.071159 0.011181 LBFGSLineSearch: 8 01:22:29 -93.071181 0.009410 LBFGSLineSearch: 9 01:22:30 -93.071199 0.006065 LBFGSLineSearch: 10 01:22:31 -93.071210 0.004167 LBFGSLineSearch: 11 01:22:31 -93.071217 0.005678 LBFGSLineSearch: 12 01:22:32 -93.071224 0.002227 LBFGSLineSearch: 13 01:22:32 -93.071226 0.001235 LBFGSLineSearch: 14 01:22:33 -93.071227 0.000952 LBFGSLineSearch: 15 01:22:34 -93.071227 0.001108 LBFGSLineSearch: 16 01:22:35 -93.071228 0.000773 LBFGSLineSearch: 17 01:22:35 -93.071228 0.000648 LBFGSLineSearch: 18 01:22:36 -93.071228 0.000831 LBFGSLineSearch: 19 01:22:37 -93.071228 0.000484 LBFGSLineSearch: 20 01:22:37 -93.071228 0.000477 LBFGSLineSearch: 21 01:22:38 -93.071228 0.000402 LBFGSLineSearch: 22 01:22:39 -93.071228 0.000102 LBFGSLineSearch: 23 01:22:40 -93.071228 0.000051 LBFGSLineSearch: 24 01:22:41 -93.071228 0.000059 LBFGSLineSearch: 25 01:22:42 -93.071228 0.000021 LBFGSLineSearch: 26 01:22:43 -93.071228 0.000002 Minimization converged after 26 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:52 -93.591066 0.037133 LBFGSLineSearch: 1 01:22:53 -93.592279 0.034464 LBFGSLineSearch: 2 01:22:54 -93.592627 0.027537 LBFGSLineSearch: 3 01:22:55 -93.592705 0.013949 LBFGSLineSearch: 4 01:22:55 -93.592742 0.012176 LBFGSLineSearch: 5 01:22:56 -93.592779 0.017048 LBFGSLineSearch: 6 01:22:57 -93.592829 0.010721 LBFGSLineSearch: 7 01:22:58 -93.592867 0.011064 LBFGSLineSearch: 8 01:22:59 -93.592890 0.009528 LBFGSLineSearch: 9 01:22:59 -93.592910 0.006303 LBFGSLineSearch: 10 01:23:00 -93.592921 0.004305 LBFGSLineSearch: 11 01:23:01 -93.592929 0.005867 LBFGSLineSearch: 12 01:23:01 -93.592937 0.002291 LBFGSLineSearch: 13 01:23:02 -93.592938 0.001513 LBFGSLineSearch: 14 01:23:03 -93.592939 0.000850 LBFGSLineSearch: 15 01:23:05 -93.592939 0.000958 LBFGSLineSearch: 16 01:23:06 -93.592939 0.001144 LBFGSLineSearch: 17 01:23:07 -93.592940 0.000644 LBFGSLineSearch: 18 01:23:07 -93.592940 0.000935 LBFGSLineSearch: 19 01:23:08 -93.592940 0.000507 LBFGSLineSearch: 20 01:23:09 -93.592941 0.000153 LBFGSLineSearch: 21 01:23:10 -93.592941 0.000178 LBFGSLineSearch: 22 01:23:12 -93.592941 0.000002 Minimization converged after 22 steps. Pressure: -26.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:21 -94.116559 0.037400 LBFGSLineSearch: 1 01:23:24 -94.117825 0.035511 LBFGSLineSearch: 2 01:23:25 -94.118197 0.028640 LBFGSLineSearch: 3 01:23:25 -94.118282 0.014826 LBFGSLineSearch: 4 01:23:26 -94.118322 0.012633 LBFGSLineSearch: 5 01:23:27 -94.118362 0.017439 LBFGSLineSearch: 6 01:23:29 -94.118415 0.011073 LBFGSLineSearch: 7 01:23:30 -94.118455 0.010968 LBFGSLineSearch: 8 01:23:32 -94.118478 0.009600 LBFGSLineSearch: 9 01:23:34 -94.118500 0.006591 LBFGSLineSearch: 10 01:23:36 -94.118512 0.004436 LBFGSLineSearch: 11 01:23:38 -94.118520 0.005965 LBFGSLineSearch: 12 01:23:41 -94.118529 0.002338 LBFGSLineSearch: 13 01:23:41 -94.118531 0.002280 LBFGSLineSearch: 14 01:23:43 -94.118532 0.001234 LBFGSLineSearch: 15 01:23:44 -94.118532 0.000940 LBFGSLineSearch: 16 01:23:46 -94.118532 0.001262 LBFGSLineSearch: 17 01:23:47 -94.118533 0.000698 LBFGSLineSearch: 18 01:23:49 -94.118533 0.000623 LBFGSLineSearch: 19 01:23:51 -94.118533 0.000768 LBFGSLineSearch: 20 01:23:53 -94.118533 0.000510 LBFGSLineSearch: 21 01:23:54 -94.118533 0.000481 LBFGSLineSearch: 22 01:23:55 -94.118533 0.000393 LBFGSLineSearch: 23 01:23:56 -94.118533 0.000183 LBFGSLineSearch: 24 01:23:56 -94.118533 0.000163 LBFGSLineSearch: 25 01:23:58 -94.118533 0.000126 LBFGSLineSearch: 26 01:23:58 -94.118533 0.000000 Minimization converged after 26 steps. Pressure: -27.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:06 -94.646136 0.037686 LBFGSLineSearch: 1 01:24:08 -94.647461 0.036666 LBFGSLineSearch: 2 01:24:08 -94.647859 0.029735 LBFGSLineSearch: 3 01:24:10 -94.647955 0.015864 LBFGSLineSearch: 4 01:24:10 -94.647998 0.013167 LBFGSLineSearch: 5 01:24:11 -94.648040 0.017864 LBFGSLineSearch: 6 01:24:11 -94.648097 0.011432 LBFGSLineSearch: 7 01:24:12 -94.648141 0.010906 LBFGSLineSearch: 8 01:24:13 -94.648164 0.009660 LBFGSLineSearch: 9 01:24:13 -94.648189 0.006926 LBFGSLineSearch: 10 01:24:15 -94.648201 0.004560 LBFGSLineSearch: 11 01:24:16 -94.648210 0.005974 LBFGSLineSearch: 12 01:24:16 -94.648220 0.002374 LBFGSLineSearch: 13 01:24:17 -94.648222 0.003218 LBFGSLineSearch: 14 01:24:18 -94.648223 0.001775 LBFGSLineSearch: 15 01:24:19 -94.648223 0.000953 LBFGSLineSearch: 16 01:24:20 -94.648223 0.001008 LBFGSLineSearch: 17 01:24:20 -94.648224 0.001225 LBFGSLineSearch: 18 01:24:21 -94.648224 0.000732 LBFGSLineSearch: 19 01:24:21 -94.648224 0.000605 LBFGSLineSearch: 20 01:24:23 -94.648224 0.001183 LBFGSLineSearch: 21 01:24:24 -94.648224 0.000434 LBFGSLineSearch: 22 01:24:24 -94.648224 0.000461 LBFGSLineSearch: 23 01:24:25 -94.648224 0.000413 LBFGSLineSearch: 24 01:24:26 -94.648224 0.000309 LBFGSLineSearch: 25 01:24:27 -94.648224 0.000149 LBFGSLineSearch: 26 01:24:29 -94.648224 0.000120 LBFGSLineSearch: 27 01:24:29 -94.648224 0.000105 LBFGSLineSearch: 28 01:24:30 -94.648224 0.000085 LBFGSLineSearch: 29 01:24:30 -94.648224 0.000028 LBFGSLineSearch: 30 01:24:31 -94.648224 0.000002 Minimization converged after 30 steps. Pressure: -27.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:38 -95.180046 0.037988 LBFGSLineSearch: 1 01:24:38 -95.181436 0.037979 LBFGSLineSearch: 2 01:24:39 -95.181867 0.031077 LBFGSLineSearch: 3 01:24:40 -95.181974 0.017150 LBFGSLineSearch: 4 01:24:42 -95.182022 0.013803 LBFGSLineSearch: 5 01:24:44 -95.182068 0.018392 LBFGSLineSearch: 6 01:24:45 -95.182128 0.011936 LBFGSLineSearch: 7 01:24:46 -95.182176 0.010874 LBFGSLineSearch: 8 01:24:47 -95.182201 0.009717 LBFGSLineSearch: 9 01:24:47 -95.182228 0.007315 LBFGSLineSearch: 10 01:24:48 -95.182242 0.004681 LBFGSLineSearch: 11 01:24:49 -95.182251 0.005898 LBFGSLineSearch: 12 01:24:50 -95.182263 0.002429 LBFGSLineSearch: 13 01:24:50 -95.182265 0.004036 LBFGSLineSearch: 14 01:24:51 -95.182266 0.001000 LBFGSLineSearch: 15 01:24:52 -95.182266 0.001209 LBFGSLineSearch: 16 01:24:52 -95.182267 0.000673 LBFGSLineSearch: 17 01:24:53 -95.182267 0.000562 LBFGSLineSearch: 18 01:24:54 -95.182267 0.000482 LBFGSLineSearch: 19 01:24:54 -95.182267 0.000451 LBFGSLineSearch: 20 01:24:55 -95.182267 0.000353 LBFGSLineSearch: 21 01:24:56 -95.182267 0.000055 LBFGSLineSearch: 22 01:24:57 -95.182267 0.000013 LBFGSLineSearch: 23 01:24:57 -95.182267 0.000000 Minimization converged after 23 steps. Pressure: -28.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:06 -95.718581 0.038308 LBFGSLineSearch: 1 01:25:07 -95.720046 0.039478 LBFGSLineSearch: 2 01:25:08 -95.720514 0.032568 LBFGSLineSearch: 3 01:25:09 -95.720636 0.018677 LBFGSLineSearch: 4 01:25:10 -95.720690 0.014563 LBFGSLineSearch: 5 01:25:10 -95.720741 0.019010 LBFGSLineSearch: 6 01:25:11 -95.720807 0.012493 LBFGSLineSearch: 7 01:25:13 -95.720859 0.011123 LBFGSLineSearch: 8 01:25:14 -95.720886 0.010246 LBFGSLineSearch: 9 01:25:14 -95.720916 0.007760 LBFGSLineSearch: 10 01:25:15 -95.720932 0.005419 LBFGSLineSearch: 11 01:25:15 -95.720941 0.005774 LBFGSLineSearch: 12 01:25:16 -95.720955 0.002559 LBFGSLineSearch: 13 01:25:17 -95.720957 0.004110 LBFGSLineSearch: 14 01:25:18 -95.720959 0.001071 LBFGSLineSearch: 15 01:25:19 -95.720959 0.001201 LBFGSLineSearch: 16 01:25:20 -95.720959 0.000716 LBFGSLineSearch: 17 01:25:21 -95.720959 0.000648 LBFGSLineSearch: 18 01:25:22 -95.720959 0.000639 LBFGSLineSearch: 19 01:25:23 -95.720960 0.000591 LBFGSLineSearch: 20 01:25:24 -95.720960 0.000443 LBFGSLineSearch: 21 01:25:25 -95.720960 0.000369 LBFGSLineSearch: 22 01:25:28 -95.720960 0.000244 LBFGSLineSearch: 23 01:25:29 -95.720960 0.000275 LBFGSLineSearch: 24 01:25:29 -95.720960 0.000017 LBFGSLineSearch: 25 01:25:30 -95.720960 0.000004 Minimization converged after 25 steps. Pressure: -28.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:38 -96.262091 0.038654 LBFGSLineSearch: 1 01:25:42 -96.263640 0.041179 LBFGSLineSearch: 2 01:25:43 -96.264154 0.034161 LBFGSLineSearch: 3 01:25:43 -96.264295 0.020448 LBFGSLineSearch: 4 01:25:44 -96.264358 0.015497 LBFGSLineSearch: 5 01:25:45 -96.264414 0.019740 LBFGSLineSearch: 6 01:25:46 -96.264487 0.013155 LBFGSLineSearch: 7 01:25:47 -96.264545 0.011745 LBFGSLineSearch: 8 01:25:48 -96.264575 0.011015 LBFGSLineSearch: 9 01:25:48 -96.264609 0.008226 LBFGSLineSearch: 10 01:25:49 -96.264626 0.006645 LBFGSLineSearch: 11 01:25:50 -96.264636 0.005875 LBFGSLineSearch: 12 01:25:52 -96.264654 0.002695 LBFGSLineSearch: 13 01:25:53 -96.264655 0.003116 LBFGSLineSearch: 14 01:25:54 -96.264657 0.001148 LBFGSLineSearch: 15 01:25:55 -96.264658 0.001216 LBFGSLineSearch: 16 01:25:57 -96.264658 0.000638 LBFGSLineSearch: 17 01:25:58 -96.264658 0.000672 LBFGSLineSearch: 18 01:26:00 -96.264659 0.000409 LBFGSLineSearch: 19 01:26:00 -96.264659 0.000412 LBFGSLineSearch: 20 01:26:01 -96.264659 0.000447 LBFGSLineSearch: 21 01:26:02 -96.264659 0.000335 LBFGSLineSearch: 22 01:26:02 -96.264659 0.000353 LBFGSLineSearch: 23 01:26:03 -96.264659 0.000343 LBFGSLineSearch: 24 01:26:03 -96.264659 0.000109 LBFGSLineSearch: 25 01:26:04 -96.264659 0.000000 Minimization converged after 25 steps. Pressure: -29.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:12 -96.810998 0.039024 LBFGSLineSearch: 1 01:26:13 -96.812645 0.042610 LBFGSLineSearch: 2 01:26:14 -96.813211 0.036574 LBFGSLineSearch: 3 01:26:14 -96.813381 0.023215 LBFGSLineSearch: 4 01:26:15 -96.813457 0.016617 LBFGSLineSearch: 5 01:26:16 -96.813520 0.020569 LBFGSLineSearch: 6 01:26:17 -96.813602 0.014115 LBFGSLineSearch: 7 01:26:18 -96.813667 0.011997 LBFGSLineSearch: 8 01:26:18 -96.813700 0.012130 LBFGSLineSearch: 9 01:26:19 -96.813740 0.008498 LBFGSLineSearch: 10 01:26:20 -96.813759 0.007600 LBFGSLineSearch: 11 01:26:20 -96.813769 0.006499 LBFGSLineSearch: 12 01:26:21 -96.813791 0.002723 LBFGSLineSearch: 13 01:26:22 -96.813792 0.002424 LBFGSLineSearch: 14 01:26:23 -96.813793 0.002545 LBFGSLineSearch: 15 01:26:24 -96.813795 0.001197 LBFGSLineSearch: 16 01:26:24 -96.813796 0.000633 LBFGSLineSearch: 17 01:26:25 -96.813796 0.000582 LBFGSLineSearch: 18 01:26:26 -96.813796 0.000529 LBFGSLineSearch: 19 01:26:27 -96.813796 0.000450 LBFGSLineSearch: 20 01:26:27 -96.813797 0.000397 LBFGSLineSearch: 21 01:26:28 -96.813797 0.000346 LBFGSLineSearch: 22 01:26:29 -96.813797 0.000424 LBFGSLineSearch: 23 01:26:29 -96.813797 0.000368 LBFGSLineSearch: 24 01:26:29 -96.813797 0.000323 LBFGSLineSearch: 25 01:26:30 -96.813797 0.000215 LBFGSLineSearch: 26 01:26:30 -96.813797 0.000085 LBFGSLineSearch: 27 01:26:31 -96.813797 0.000000 Minimization converged after 27 steps. Pressure: -29.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:38 -97.365823 0.039430 LBFGSLineSearch: 1 01:26:40 -97.367580 0.042925 LBFGSLineSearch: 2 01:26:41 -97.368137 0.039734 LBFGSLineSearch: 3 01:26:43 -97.368465 0.021489 LBFGSLineSearch: 4 01:26:44 -97.368573 0.020507 LBFGSLineSearch: 5 01:26:44 -97.368667 0.015630 LBFGSLineSearch: 6 01:26:45 -97.368738 0.013759 LBFGSLineSearch: 7 01:26:46 -97.368785 0.015149 LBFGSLineSearch: 8 01:26:46 -97.368835 0.008165 LBFGSLineSearch: 9 01:26:48 -97.368853 0.010390 LBFGSLineSearch: 10 01:26:50 -97.368874 0.006230 LBFGSLineSearch: 11 01:26:51 -97.368907 0.003029 LBFGSLineSearch: 12 01:26:52 -97.368909 0.003162 LBFGSLineSearch: 13 01:26:53 -97.368913 0.001356 LBFGSLineSearch: 14 01:26:54 -97.368914 0.001111 LBFGSLineSearch: 15 01:26:55 -97.368914 0.000549 LBFGSLineSearch: 16 01:26:55 -97.368914 0.000949 LBFGSLineSearch: 17 01:26:56 -97.368914 0.000376 LBFGSLineSearch: 18 01:26:56 -97.368914 0.000382 LBFGSLineSearch: 19 01:26:57 -97.368914 0.000387 LBFGSLineSearch: 20 01:26:57 -97.368914 0.000279 LBFGSLineSearch: 21 01:26:58 -97.368914 0.000293 LBFGSLineSearch: 22 01:26:59 -97.368914 0.000304 LBFGSLineSearch: 23 01:27:02 -97.368914 0.000000 Minimization converged after 23 steps. Pressure: -30.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:09 -97.927238 0.039881 LBFGSLineSearch: 1 01:27:11 -97.929119 0.043337 LBFGSLineSearch: 2 01:27:11 -97.929615 0.036586 LBFGSLineSearch: 3 01:27:12 -97.930172 0.023438 LBFGSLineSearch: 4 01:27:13 -97.930312 0.021443 LBFGSLineSearch: 5 01:27:13 -97.930430 0.019230 LBFGSLineSearch: 6 01:27:14 -97.930528 0.019720 LBFGSLineSearch: 7 01:27:15 -97.930567 0.015361 LBFGSLineSearch: 8 01:27:16 -97.930624 0.010226 LBFGSLineSearch: 9 01:27:17 -97.930660 0.005862 LBFGSLineSearch: 10 01:27:19 -97.930672 0.007860 LBFGSLineSearch: 11 01:27:20 -97.930707 0.003128 LBFGSLineSearch: 12 01:27:21 -97.930709 0.002785 LBFGSLineSearch: 13 01:27:22 -97.930714 0.001528 LBFGSLineSearch: 14 01:27:23 -97.930714 0.001059 LBFGSLineSearch: 15 01:27:23 -97.930715 0.000658 LBFGSLineSearch: 16 01:27:24 -97.930715 0.000473 LBFGSLineSearch: 17 01:27:27 -97.930715 0.000484 LBFGSLineSearch: 18 01:27:30 -97.930715 0.000352 LBFGSLineSearch: 19 01:27:30 -97.930715 0.000318 LBFGSLineSearch: 20 01:27:31 -97.930715 0.000305 LBFGSLineSearch: 21 01:27:32 -97.930715 0.000233 LBFGSLineSearch: 22 01:27:32 -97.930715 0.000198 LBFGSLineSearch: 23 01:27:33 -97.930715 0.000149 LBFGSLineSearch: 24 01:27:33 -97.930716 0.000000 Minimization converged after 24 steps. Pressure: -30.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:40 -98.496154 0.040388 LBFGSLineSearch: 1 01:27:40 -98.498175 0.043898 LBFGSLineSearch: 2 01:27:41 -98.498670 0.045932 LBFGSLineSearch: 3 01:27:41 -98.499488 0.027636 LBFGSLineSearch: 4 01:27:41 -98.499674 0.023798 LBFGSLineSearch: 5 01:27:42 -98.499823 0.021146 LBFGSLineSearch: 6 01:27:42 -98.499939 0.019963 LBFGSLineSearch: 7 01:27:43 -98.499991 0.016953 LBFGSLineSearch: 8 01:27:43 -98.500063 0.009485 LBFGSLineSearch: 9 01:27:43 -98.500093 0.011425 LBFGSLineSearch: 10 01:27:43 -98.500120 0.007391 LBFGSLineSearch: 11 01:27:44 -98.500169 0.003799 LBFGSLineSearch: 12 01:27:44 -98.500171 0.003647 LBFGSLineSearch: 13 01:27:44 -98.500174 0.003334 LBFGSLineSearch: 14 01:27:44 -98.500179 0.001571 LBFGSLineSearch: 15 01:27:45 -98.500180 0.000557 LBFGSLineSearch: 16 01:27:45 -98.500180 0.000647 LBFGSLineSearch: 17 01:27:45 -98.500180 0.000364 LBFGSLineSearch: 18 01:27:46 -98.500180 0.000277 LBFGSLineSearch: 19 01:27:46 -98.500181 0.000215 LBFGSLineSearch: 20 01:27:47 -98.500181 0.000126 LBFGSLineSearch: 21 01:27:47 -98.500181 0.000015 LBFGSLineSearch: 22 01:27:49 -98.500181 0.000000 Minimization converged after 22 steps. Pressure: -31.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:56 -99.073914 0.040981 LBFGSLineSearch: 1 01:27:57 -99.076104 0.044671 LBFGSLineSearch: 2 01:27:58 -99.076673 0.054140 LBFGSLineSearch: 3 01:27:58 -99.077839 0.034743 LBFGSLineSearch: 4 01:27:59 -99.078093 0.022256 LBFGSLineSearch: 5 01:27:59 -99.078274 0.021592 LBFGSLineSearch: 6 01:28:01 -99.078416 0.026663 LBFGSLineSearch: 7 01:28:01 -99.078549 0.022306 LBFGSLineSearch: 8 01:28:03 -99.078630 0.011028 LBFGSLineSearch: 9 01:28:03 -99.078682 0.014295 LBFGSLineSearch: 10 01:28:04 -99.078731 0.008186 LBFGSLineSearch: 11 01:28:05 -99.078751 0.008121 LBFGSLineSearch: 12 01:28:06 -99.078805 0.004808 LBFGSLineSearch: 13 01:28:06 -99.078808 0.004465 LBFGSLineSearch: 14 01:28:06 -99.078812 0.003268 LBFGSLineSearch: 15 01:28:07 -99.078818 0.001753 LBFGSLineSearch: 16 01:28:08 -99.078820 0.000604 LBFGSLineSearch: 17 01:28:09 -99.078820 0.000502 LBFGSLineSearch: 18 01:28:09 -99.078820 0.000286 LBFGSLineSearch: 19 01:28:10 -99.078820 0.000242 LBFGSLineSearch: 20 01:28:10 -99.078820 0.000181 LBFGSLineSearch: 21 01:28:11 -99.078820 0.000090 LBFGSLineSearch: 22 01:28:12 -99.078820 0.000071 LBFGSLineSearch: 23 01:28:12 -99.078820 0.000002 Minimization converged after 23 steps. Pressure: -31.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:20 -99.662797 0.041713 LBFGSLineSearch: 1 01:28:21 -99.665197 0.045829 LBFGSLineSearch: 2 01:28:21 -99.665806 0.055847 LBFGSLineSearch: 3 01:28:24 -99.666719 0.054501 LBFGSLineSearch: 4 01:28:26 -99.668029 0.033919 LBFGSLineSearch: 5 01:28:27 -99.668444 0.032931 LBFGSLineSearch: 6 01:28:27 -99.668730 0.036133 LBFGSLineSearch: 7 01:28:27 -99.668956 0.030672 LBFGSLineSearch: 8 01:28:28 -99.669059 0.023916 LBFGSLineSearch: 9 01:28:29 -99.669211 0.017644 LBFGSLineSearch: 10 01:28:30 -99.669277 0.012857 LBFGSLineSearch: 11 01:28:31 -99.669340 0.012312 LBFGSLineSearch: 12 01:28:31 -99.669428 0.013186 LBFGSLineSearch: 13 01:28:32 -99.669451 0.006643 LBFGSLineSearch: 14 01:28:33 -99.669456 0.006270 LBFGSLineSearch: 15 01:28:33 -99.669464 0.007179 LBFGSLineSearch: 16 01:28:34 -99.669475 0.002196 LBFGSLineSearch: 17 01:28:35 -99.669476 0.000978 LBFGSLineSearch: 18 01:28:35 -99.669476 0.000755 LBFGSLineSearch: 19 01:28:36 -99.669477 0.001083 LBFGSLineSearch: 20 01:28:37 -99.669477 0.000330 LBFGSLineSearch: 21 01:28:38 -99.669477 0.000340 LBFGSLineSearch: 22 01:28:40 -99.669477 0.000321 LBFGSLineSearch: 23 01:28:43 -99.669477 0.000152 LBFGSLineSearch: 24 01:28:46 -99.669477 0.000160 LBFGSLineSearch: 25 01:28:48 -99.669477 0.000234 LBFGSLineSearch: 26 01:28:49 -99.669477 0.000000 Minimization converged after 26 steps. Pressure: -32.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:56 -100.267941 0.042748 LBFGSLineSearch: 1 01:28:57 -100.270645 0.047815 LBFGSLineSearch: 2 01:28:58 -100.271682 0.068328 LBFGSLineSearch: 3 01:28:58 -100.273114 0.080642 LBFGSLineSearch: 4 01:29:01 -100.276391 0.054126 LBFGSLineSearch: 5 01:29:02 -100.277915 0.052670 LBFGSLineSearch: 6 01:29:04 -100.279516 0.099008 LBFGSLineSearch: 7 01:29:05 -101.914843 1.484717 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 7 steps. Final forces: [[-2.50969187e-01 4.96169204e-01 -4.53324863e-01] [ 2.50969187e-01 4.96169204e-01 4.53324863e-01] [ 2.50969187e-01 -4.96169204e-01 4.53324863e-01] [-2.50969187e-01 -4.96169204e-01 -4.53324863e-01] [ 1.58050509e-18 -1.60824001e-02 -4.69866870e-19] [-1.58050509e-18 1.60824001e-02 4.69866870e-19] [ 3.80462268e-01 2.60395251e-01 6.72480216e-01] [-3.80462268e-01 2.60395251e-01 -6.72480216e-01] [-3.80462268e-01 -2.60395251e-01 -6.72480216e-01] [ 3.80462268e-01 -2.60395251e-01 6.72480216e-01] [ 5.00374926e-02 -3.09885621e-01 1.22267712e-01] [-5.00374926e-02 -3.09885621e-01 -1.22267712e-01] [-5.00374926e-02 3.09885621e-01 -1.22267712e-01] [ 5.00374926e-02 3.09885621e-01 1.22267712e-01]] Final stress: [1.72636944e-01 1.25279195e-01 1.61973364e-01 4.79228675e-17 7.75272890e-03 6.35709813e-17] Pressure: -32.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:12 -102.786151 1.546953 LBFGSLineSearch: 1 01:29:13 -103.191808 1.522406 LBFGSLineSearch: 2 01:29:14 -103.580829 1.774359 Failed to get energy or crystal structure at pressure -32.5 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') NOTE: The configuration you provided has a maximum force component 0.0024083972939574344 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. NOTE: The configuration you provided has a maximum stress component 3.0389081238445126e-05 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Performing energy scan... Pressure: 0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:25 -68.508297 0.029720 LBFGSLineSearch: 1 01:29:25 -68.508433 0.056610 LBFGSLineSearch: 2 01:29:26 -68.508691 0.023045 LBFGSLineSearch: 3 01:29:27 -68.508719 0.009633 LBFGSLineSearch: 4 01:29:27 -68.508738 0.013278 LBFGSLineSearch: 5 01:29:28 -68.508751 0.005757 LBFGSLineSearch: 6 01:29:29 -68.508764 0.005287 LBFGSLineSearch: 7 01:29:29 -68.508770 0.005505 LBFGSLineSearch: 8 01:29:30 -68.508773 0.004265 LBFGSLineSearch: 9 01:29:32 -68.508777 0.005200 LBFGSLineSearch: 10 01:29:34 -68.508780 0.002048 LBFGSLineSearch: 11 01:29:35 -68.508782 0.001689 LBFGSLineSearch: 12 01:29:36 -68.508783 0.000999 LBFGSLineSearch: 13 01:29:36 -68.508783 0.002074 LBFGSLineSearch: 14 01:29:37 -68.508784 0.001124 LBFGSLineSearch: 15 01:29:38 -68.508784 0.002303 LBFGSLineSearch: 16 01:29:39 -68.508784 0.000497 LBFGSLineSearch: 17 01:29:40 -68.508784 0.000534 LBFGSLineSearch: 18 01:29:40 -68.508784 0.000128 LBFGSLineSearch: 19 01:29:41 -68.508784 0.000139 LBFGSLineSearch: 20 01:29:42 -68.508784 0.000095 LBFGSLineSearch: 21 01:29:43 -68.508784 0.000103 LBFGSLineSearch: 22 01:29:43 -68.508784 0.000076 LBFGSLineSearch: 23 01:29:44 -68.508784 0.000034 LBFGSLineSearch: 24 01:29:45 -68.508784 0.000014 LBFGSLineSearch: 25 01:29:45 -68.508784 0.000001 Minimization converged after 25 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:53 -68.458441 0.003596 LBFGSLineSearch: 1 01:29:53 -68.458447 0.002684 LBFGSLineSearch: 2 01:29:54 -68.458447 0.001804 LBFGSLineSearch: 3 01:29:56 -68.458447 0.001095 LBFGSLineSearch: 4 01:29:56 -68.458448 0.000614 LBFGSLineSearch: 5 01:29:57 -68.458448 0.000776 LBFGSLineSearch: 6 01:29:57 -68.458448 0.000696 LBFGSLineSearch: 7 01:29:58 -68.458448 0.000493 LBFGSLineSearch: 8 01:29:59 -68.458448 0.000396 LBFGSLineSearch: 9 01:29:59 -68.458448 0.000289 LBFGSLineSearch: 10 01:30:00 -68.458448 0.000347 LBFGSLineSearch: 11 01:30:00 -68.458448 0.000121 LBFGSLineSearch: 12 01:30:01 -68.458448 0.000148 LBFGSLineSearch: 13 01:30:03 -68.458448 0.000083 LBFGSLineSearch: 14 01:30:03 -68.458448 0.000073 LBFGSLineSearch: 15 01:30:04 -68.458448 0.000017 LBFGSLineSearch: 16 01:30:05 -68.458448 0.000015 LBFGSLineSearch: 17 01:30:05 -68.458448 0.000013 LBFGSLineSearch: 18 01:30:06 -68.458448 0.000008 Minimization converged after 18 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:14 -68.401956 0.004039 LBFGSLineSearch: 1 01:30:16 -68.401963 0.002895 LBFGSLineSearch: 2 01:30:17 -68.401963 0.002085 LBFGSLineSearch: 3 01:30:18 -68.401964 0.001192 LBFGSLineSearch: 4 01:30:18 -68.401964 0.000694 LBFGSLineSearch: 5 01:30:20 -68.401964 0.000871 LBFGSLineSearch: 6 01:30:22 -68.401965 0.000774 LBFGSLineSearch: 7 01:30:24 -68.401965 0.000534 LBFGSLineSearch: 8 01:30:24 -68.401965 0.000429 LBFGSLineSearch: 9 01:30:25 -68.401965 0.000323 LBFGSLineSearch: 10 01:30:26 -68.401965 0.000365 LBFGSLineSearch: 11 01:30:26 -68.401965 0.000141 LBFGSLineSearch: 12 01:30:27 -68.401965 0.000145 LBFGSLineSearch: 13 01:30:27 -68.401965 0.000149 LBFGSLineSearch: 14 01:30:28 -68.401965 0.000158 LBFGSLineSearch: 15 01:30:28 -68.401965 0.000147 LBFGSLineSearch: 16 01:30:29 -68.401965 0.000128 LBFGSLineSearch: 17 01:30:29 -68.401965 0.000063 LBFGSLineSearch: 18 01:30:30 -68.401965 0.000045 LBFGSLineSearch: 19 01:30:31 -68.401965 0.000017 LBFGSLineSearch: 20 01:30:33 -68.401965 0.000015 LBFGSLineSearch: 21 01:30:34 -68.401965 0.000012 LBFGSLineSearch: 22 01:30:35 -68.401965 0.000000 Minimization converged after 22 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:43 -68.338575 0.004528 LBFGSLineSearch: 1 01:30:44 -68.338584 0.003292 LBFGSLineSearch: 2 01:30:44 -68.338584 0.002323 LBFGSLineSearch: 3 01:30:46 -68.338585 0.001387 LBFGSLineSearch: 4 01:30:46 -68.338585 0.000780 LBFGSLineSearch: 5 01:30:46 -68.338586 0.000971 LBFGSLineSearch: 6 01:30:47 -68.338586 0.000875 LBFGSLineSearch: 7 01:30:48 -68.338586 0.000627 LBFGSLineSearch: 8 01:30:48 -68.338586 0.000467 LBFGSLineSearch: 9 01:30:49 -68.338586 0.000362 LBFGSLineSearch: 10 01:30:50 -68.338586 0.000429 LBFGSLineSearch: 11 01:30:50 -68.338586 0.000156 LBFGSLineSearch: 12 01:30:51 -68.338586 0.000218 LBFGSLineSearch: 13 01:30:52 -68.338586 0.000182 LBFGSLineSearch: 14 01:30:52 -68.338586 0.000101 LBFGSLineSearch: 15 01:30:53 -68.338586 0.000028 LBFGSLineSearch: 16 01:30:53 -68.338586 0.000020 LBFGSLineSearch: 17 01:30:54 -68.338586 0.000016 LBFGSLineSearch: 18 01:30:55 -68.338586 0.000004 Minimization converged after 18 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:01 -68.267459 0.005081 LBFGSLineSearch: 1 01:31:02 -68.267471 0.003789 LBFGSLineSearch: 2 01:31:03 -68.267471 0.002567 LBFGSLineSearch: 3 01:31:03 -68.267472 0.001598 LBFGSLineSearch: 4 01:31:04 -68.267472 0.000890 LBFGSLineSearch: 5 01:31:05 -68.267473 0.001070 LBFGSLineSearch: 6 01:31:06 -68.267473 0.000981 LBFGSLineSearch: 7 01:31:06 -68.267473 0.000725 LBFGSLineSearch: 8 01:31:07 -68.267473 0.000502 LBFGSLineSearch: 9 01:31:08 -68.267473 0.000398 LBFGSLineSearch: 10 01:31:08 -68.267473 0.000470 LBFGSLineSearch: 11 01:31:08 -68.267473 0.000173 LBFGSLineSearch: 12 01:31:09 -68.267473 0.000226 LBFGSLineSearch: 13 01:31:10 -68.267473 0.000196 LBFGSLineSearch: 14 01:31:11 -68.267473 0.000195 LBFGSLineSearch: 15 01:31:13 -68.267473 0.000160 LBFGSLineSearch: 16 01:31:14 -68.267473 0.000093 LBFGSLineSearch: 17 01:31:15 -68.267473 0.000021 LBFGSLineSearch: 18 01:31:16 -68.267473 0.000023 LBFGSLineSearch: 19 01:31:17 -68.267473 0.000016 LBFGSLineSearch: 20 01:31:18 -68.267473 0.000000 Minimization converged after 20 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:25 -68.187668 0.005700 LBFGSLineSearch: 1 01:31:26 -68.187683 0.004164 LBFGSLineSearch: 2 01:31:27 -68.187683 0.002913 LBFGSLineSearch: 3 01:31:28 -68.187684 0.001760 LBFGSLineSearch: 4 01:31:28 -68.187685 0.000998 LBFGSLineSearch: 5 01:31:29 -68.187685 0.001209 LBFGSLineSearch: 6 01:31:29 -68.187686 0.001095 LBFGSLineSearch: 7 01:31:30 -68.187686 0.000791 LBFGSLineSearch: 8 01:31:30 -68.187686 0.000585 LBFGSLineSearch: 9 01:31:30 -68.187686 0.000451 LBFGSLineSearch: 10 01:31:31 -68.187686 0.000507 LBFGSLineSearch: 11 01:31:31 -68.187686 0.000195 LBFGSLineSearch: 12 01:31:32 -68.187686 0.000254 LBFGSLineSearch: 13 01:31:33 -68.187686 0.000220 LBFGSLineSearch: 14 01:31:34 -68.187686 0.000219 LBFGSLineSearch: 15 01:31:36 -68.187686 0.000178 LBFGSLineSearch: 16 01:31:37 -68.187686 0.000105 LBFGSLineSearch: 17 01:31:37 -68.187686 0.000027 LBFGSLineSearch: 18 01:31:38 -68.187686 0.000024 LBFGSLineSearch: 19 01:31:39 -68.187686 0.000018 LBFGSLineSearch: 20 01:31:40 -68.187686 0.000000 Minimization converged after 20 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:46 -68.098149 0.006396 LBFGSLineSearch: 1 01:31:46 -68.098167 0.004686 LBFGSLineSearch: 2 01:31:47 -68.098168 0.003259 LBFGSLineSearch: 3 01:31:48 -68.098169 0.001983 LBFGSLineSearch: 4 01:31:48 -68.098170 0.001131 LBFGSLineSearch: 5 01:31:49 -68.098170 0.001346 LBFGSLineSearch: 6 01:31:49 -68.098171 0.001225 LBFGSLineSearch: 7 01:31:50 -68.098171 0.000892 LBFGSLineSearch: 8 01:31:50 -68.098171 0.000654 LBFGSLineSearch: 9 01:31:51 -68.098171 0.000500 LBFGSLineSearch: 10 01:31:51 -68.098171 0.000538 LBFGSLineSearch: 11 01:31:52 -68.098171 0.000217 LBFGSLineSearch: 12 01:31:54 -68.098171 0.000260 LBFGSLineSearch: 13 01:31:55 -68.098171 0.000251 LBFGSLineSearch: 14 01:31:57 -68.098171 0.000239 LBFGSLineSearch: 15 01:31:59 -68.098171 0.000131 LBFGSLineSearch: 16 01:31:59 -68.098171 0.000043 LBFGSLineSearch: 17 01:32:00 -68.098171 0.000026 LBFGSLineSearch: 18 01:32:01 -68.098171 0.000021 LBFGSLineSearch: 19 01:32:02 -68.098171 0.000001 Minimization converged after 19 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:10 -67.997720 0.007175 LBFGSLineSearch: 1 01:32:12 -67.997743 0.005310 LBFGSLineSearch: 2 01:32:13 -67.997744 0.003624 LBFGSLineSearch: 3 01:32:14 -67.997746 0.002239 LBFGSLineSearch: 4 01:32:15 -67.997746 0.001285 LBFGSLineSearch: 5 01:32:15 -67.997747 0.001494 LBFGSLineSearch: 6 01:32:16 -67.997748 0.001369 LBFGSLineSearch: 7 01:32:17 -67.997748 0.001007 LBFGSLineSearch: 8 01:32:17 -67.997748 0.000730 LBFGSLineSearch: 9 01:32:18 -67.997748 0.000550 LBFGSLineSearch: 10 01:32:19 -67.997748 0.000546 LBFGSLineSearch: 11 01:32:20 -67.997748 0.000243 LBFGSLineSearch: 12 01:32:21 -67.997748 0.000284 LBFGSLineSearch: 13 01:32:22 -67.997748 0.000284 LBFGSLineSearch: 14 01:32:22 -67.997748 0.000254 LBFGSLineSearch: 15 01:32:23 -67.997749 0.000148 LBFGSLineSearch: 16 01:32:25 -67.997749 0.000060 LBFGSLineSearch: 17 01:32:25 -67.997749 0.000036 LBFGSLineSearch: 18 01:32:27 -67.997749 0.000028 LBFGSLineSearch: 19 01:32:28 -67.997749 0.000023 LBFGSLineSearch: 20 01:32:29 -67.997749 0.000000 Minimization converged after 20 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:37 -67.885060 0.008049 LBFGSLineSearch: 1 01:32:38 -67.885090 0.005871 LBFGSLineSearch: 2 01:32:39 -67.885090 0.004116 LBFGSLineSearch: 3 01:32:39 -67.885092 0.002517 LBFGSLineSearch: 4 01:32:40 -67.885093 0.001454 LBFGSLineSearch: 5 01:32:41 -67.885094 0.001663 LBFGSLineSearch: 6 01:32:41 -67.885095 0.001534 LBFGSLineSearch: 7 01:32:42 -67.885095 0.001130 LBFGSLineSearch: 8 01:32:42 -67.885095 0.000822 LBFGSLineSearch: 9 01:32:43 -67.885096 0.000606 LBFGSLineSearch: 10 01:32:44 -67.885096 0.000534 LBFGSLineSearch: 11 01:32:45 -67.885096 0.000271 LBFGSLineSearch: 12 01:32:45 -67.885096 0.000324 LBFGSLineSearch: 13 01:32:46 -67.885096 0.000320 LBFGSLineSearch: 14 01:32:47 -67.885096 0.000272 LBFGSLineSearch: 15 01:32:48 -67.885096 0.000166 LBFGSLineSearch: 16 01:32:49 -67.885096 0.000032 LBFGSLineSearch: 17 01:32:50 -67.885096 0.000029 LBFGSLineSearch: 18 01:32:53 -67.885096 0.000024 LBFGSLineSearch: 19 01:32:55 -67.885096 0.000000 Minimization converged after 19 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:03 -67.758688 0.009029 LBFGSLineSearch: 1 01:33:04 -67.758725 0.006614 LBFGSLineSearch: 2 01:33:04 -67.758726 0.004601 LBFGSLineSearch: 3 01:33:05 -67.758729 0.002841 LBFGSLineSearch: 4 01:33:07 -67.758730 0.001651 LBFGSLineSearch: 5 01:33:07 -67.758731 0.001840 LBFGSLineSearch: 6 01:33:09 -67.758732 0.001716 LBFGSLineSearch: 7 01:33:11 -67.758732 0.001275 LBFGSLineSearch: 8 01:33:14 -67.758733 0.000922 LBFGSLineSearch: 9 01:33:15 -67.758733 0.000709 LBFGSLineSearch: 10 01:33:15 -67.758733 0.000547 LBFGSLineSearch: 11 01:33:17 -67.758733 0.000319 LBFGSLineSearch: 12 01:33:18 -67.758733 0.000307 LBFGSLineSearch: 13 01:33:19 -67.758733 0.000527 LBFGSLineSearch: 14 01:33:20 -67.758733 0.000336 LBFGSLineSearch: 15 01:33:21 -67.758733 0.000173 LBFGSLineSearch: 16 01:33:21 -67.758733 0.000143 LBFGSLineSearch: 17 01:33:22 -67.758733 0.000035 LBFGSLineSearch: 18 01:33:22 -67.758733 0.000033 LBFGSLineSearch: 19 01:33:23 -67.758733 0.000028 LBFGSLineSearch: 20 01:33:23 -67.758733 0.000000 Minimization converged after 20 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:31 -67.616947 0.010128 LBFGSLineSearch: 1 01:33:32 -67.616994 0.007413 LBFGSLineSearch: 2 01:33:33 -67.616995 0.005163 LBFGSLineSearch: 3 01:33:33 -67.616998 0.003199 LBFGSLineSearch: 4 01:33:34 -67.616999 0.001874 LBFGSLineSearch: 5 01:33:35 -67.617001 0.002034 LBFGSLineSearch: 6 01:33:36 -67.617002 0.001922 LBFGSLineSearch: 7 01:33:37 -67.617002 0.001437 LBFGSLineSearch: 8 01:33:38 -67.617003 0.001038 LBFGSLineSearch: 9 01:33:40 -67.617003 0.000851 LBFGSLineSearch: 10 01:33:42 -67.617003 0.000507 LBFGSLineSearch: 11 01:33:43 -67.617003 0.000348 LBFGSLineSearch: 12 01:33:43 -67.617003 0.000442 LBFGSLineSearch: 13 01:33:44 -67.617004 0.000410 LBFGSLineSearch: 14 01:33:45 -67.617004 0.000350 LBFGSLineSearch: 15 01:33:45 -67.617004 0.000204 LBFGSLineSearch: 16 01:33:46 -67.617004 0.000066 LBFGSLineSearch: 17 01:33:47 -67.617004 0.000038 LBFGSLineSearch: 18 01:33:47 -67.617004 0.000032 LBFGSLineSearch: 19 01:33:48 -67.617004 0.000025 LBFGSLineSearch: 20 01:33:48 -67.617004 0.000001 Minimization converged after 20 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:56 -67.457981 0.011360 LBFGSLineSearch: 1 01:33:58 -67.458040 0.008255 LBFGSLineSearch: 2 01:34:00 -67.458041 0.005834 LBFGSLineSearch: 3 01:34:02 -67.458046 0.003607 LBFGSLineSearch: 4 01:34:02 -67.458047 0.002126 LBFGSLineSearch: 5 01:34:04 -67.458049 0.002241 LBFGSLineSearch: 6 01:34:04 -67.458050 0.002155 LBFGSLineSearch: 7 01:34:05 -67.458051 0.001618 LBFGSLineSearch: 8 01:34:06 -67.458052 0.001173 LBFGSLineSearch: 9 01:34:06 -67.458052 0.000997 LBFGSLineSearch: 10 01:34:08 -67.458052 0.000460 LBFGSLineSearch: 11 01:34:09 -67.458052 0.000388 LBFGSLineSearch: 12 01:34:10 -67.458052 0.000534 LBFGSLineSearch: 13 01:34:11 -67.458052 0.000452 LBFGSLineSearch: 14 01:34:12 -67.458052 0.000235 LBFGSLineSearch: 15 01:34:13 -67.458052 0.000225 LBFGSLineSearch: 16 01:34:14 -67.458052 0.000210 LBFGSLineSearch: 17 01:34:15 -67.458052 0.000046 LBFGSLineSearch: 18 01:34:16 -67.458052 0.000041 LBFGSLineSearch: 19 01:34:16 -67.458052 0.000034 LBFGSLineSearch: 20 01:34:17 -67.458052 0.000027 LBFGSLineSearch: 21 01:34:19 -67.458052 0.000000 Minimization converged after 21 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:27 -67.279716 0.012738 LBFGSLineSearch: 1 01:34:28 -67.279789 0.009342 LBFGSLineSearch: 2 01:34:28 -67.279791 0.006491 LBFGSLineSearch: 3 01:34:28 -67.279797 0.004068 LBFGSLineSearch: 4 01:34:30 -67.279799 0.002412 LBFGSLineSearch: 5 01:34:31 -67.279801 0.002453 LBFGSLineSearch: 6 01:34:32 -67.279802 0.002416 LBFGSLineSearch: 7 01:34:33 -67.279803 0.001835 LBFGSLineSearch: 8 01:34:34 -67.279804 0.001312 LBFGSLineSearch: 9 01:34:35 -67.279804 0.001154 LBFGSLineSearch: 10 01:34:35 -67.279805 0.000514 LBFGSLineSearch: 11 01:34:36 -67.279805 0.000437 LBFGSLineSearch: 12 01:34:37 -67.279805 0.000512 LBFGSLineSearch: 13 01:34:37 -67.279805 0.000507 LBFGSLineSearch: 14 01:34:38 -67.279805 0.000323 LBFGSLineSearch: 15 01:34:39 -67.279805 0.000255 LBFGSLineSearch: 16 01:34:40 -67.279805 0.000198 LBFGSLineSearch: 17 01:34:41 -67.279805 0.000072 LBFGSLineSearch: 18 01:34:43 -67.279805 0.000045 LBFGSLineSearch: 19 01:34:43 -67.279805 0.000037 LBFGSLineSearch: 20 01:34:44 -67.279805 0.000005 Minimization converged after 20 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:51 -67.079830 0.014287 LBFGSLineSearch: 1 01:34:52 -67.079922 0.010399 LBFGSLineSearch: 2 01:34:53 -67.079924 0.007335 LBFGSLineSearch: 3 01:34:53 -67.079931 0.004584 LBFGSLineSearch: 4 01:34:54 -67.079933 0.002725 LBFGSLineSearch: 5 01:34:55 -67.079936 0.002682 LBFGSLineSearch: 6 01:34:56 -67.079938 0.002711 LBFGSLineSearch: 7 01:34:56 -67.079939 0.002080 LBFGSLineSearch: 8 01:34:57 -67.079940 0.001445 LBFGSLineSearch: 9 01:34:58 -67.079941 0.001316 LBFGSLineSearch: 10 01:34:59 -67.079941 0.000588 LBFGSLineSearch: 11 01:35:00 -67.079941 0.000492 LBFGSLineSearch: 12 01:35:01 -67.079941 0.000575 LBFGSLineSearch: 13 01:35:01 -67.079941 0.000570 LBFGSLineSearch: 14 01:35:02 -67.079942 0.000387 LBFGSLineSearch: 15 01:35:03 -67.079942 0.000286 LBFGSLineSearch: 16 01:35:03 -67.079942 0.000212 LBFGSLineSearch: 17 01:35:04 -67.079942 0.000093 LBFGSLineSearch: 18 01:35:04 -67.079942 0.000049 LBFGSLineSearch: 19 01:35:05 -67.079942 0.000041 LBFGSLineSearch: 20 01:35:05 -67.079942 0.000003 Minimization converged after 20 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:13 -66.855728 0.016016 LBFGSLineSearch: 1 01:35:14 -66.855844 0.011646 LBFGSLineSearch: 2 01:35:14 -66.855846 0.008244 LBFGSLineSearch: 3 01:35:15 -66.855855 0.005159 LBFGSLineSearch: 4 01:35:15 -66.855858 0.003068 LBFGSLineSearch: 5 01:35:16 -66.855862 0.002923 LBFGSLineSearch: 6 01:35:16 -66.855864 0.003048 LBFGSLineSearch: 7 01:35:17 -66.855865 0.002357 LBFGSLineSearch: 8 01:35:17 -66.855867 0.001596 LBFGSLineSearch: 9 01:35:18 -66.855867 0.001495 LBFGSLineSearch: 10 01:35:20 -66.855868 0.000656 LBFGSLineSearch: 11 01:35:20 -66.855868 0.000552 LBFGSLineSearch: 12 01:35:21 -66.855868 0.000656 LBFGSLineSearch: 13 01:35:21 -66.855868 0.000640 LBFGSLineSearch: 14 01:35:23 -66.855869 0.000358 LBFGSLineSearch: 15 01:35:24 -66.855869 0.000063 LBFGSLineSearch: 16 01:35:25 -66.855869 0.000056 LBFGSLineSearch: 17 01:35:27 -66.855869 0.000048 LBFGSLineSearch: 18 01:35:28 -66.855869 0.000022 LBFGSLineSearch: 19 01:35:29 -66.855869 0.000000 Minimization converged after 19 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:36 -66.604513 0.017954 LBFGSLineSearch: 1 01:35:38 -66.604657 0.013175 LBFGSLineSearch: 2 01:35:41 -66.604661 0.009174 LBFGSLineSearch: 3 01:35:43 -66.604672 0.005794 LBFGSLineSearch: 4 01:35:45 -66.604676 0.003437 LBFGSLineSearch: 5 01:35:47 -66.604681 0.003237 LBFGSLineSearch: 6 01:35:49 -66.604683 0.003422 LBFGSLineSearch: 7 01:35:50 -66.604685 0.002668 LBFGSLineSearch: 8 01:35:51 -66.604687 0.001770 LBFGSLineSearch: 9 01:35:52 -66.604687 0.001693 LBFGSLineSearch: 10 01:35:53 -66.604688 0.000727 LBFGSLineSearch: 11 01:35:54 -66.604688 0.000620 LBFGSLineSearch: 12 01:35:54 -66.604688 0.000749 LBFGSLineSearch: 13 01:35:55 -66.604689 0.000717 LBFGSLineSearch: 14 01:35:56 -66.604689 0.000401 LBFGSLineSearch: 15 01:35:56 -66.604689 0.000079 LBFGSLineSearch: 16 01:35:57 -66.604689 0.000062 LBFGSLineSearch: 17 01:35:58 -66.604689 0.000052 LBFGSLineSearch: 18 01:35:59 -66.604689 0.000042 LBFGSLineSearch: 19 01:36:00 -66.604689 0.000004 Minimization converged after 19 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:07 -66.322946 0.020129 LBFGSLineSearch: 1 01:36:07 -66.323127 0.014768 LBFGSLineSearch: 2 01:36:08 -66.323131 0.010279 LBFGSLineSearch: 3 01:36:09 -66.323145 0.006528 LBFGSLineSearch: 4 01:36:10 -66.323150 0.003848 LBFGSLineSearch: 5 01:36:11 -66.323156 0.003621 LBFGSLineSearch: 6 01:36:12 -66.323159 0.003832 LBFGSLineSearch: 7 01:36:12 -66.323161 0.003044 LBFGSLineSearch: 8 01:36:13 -66.323164 0.001995 LBFGSLineSearch: 9 01:36:14 -66.323165 0.001935 LBFGSLineSearch: 10 01:36:14 -66.323165 0.000806 LBFGSLineSearch: 11 01:36:15 -66.323165 0.000696 LBFGSLineSearch: 12 01:36:16 -66.323166 0.000863 LBFGSLineSearch: 13 01:36:17 -66.323166 0.000804 LBFGSLineSearch: 14 01:36:18 -66.323166 0.000448 LBFGSLineSearch: 15 01:36:19 -66.323166 0.000107 LBFGSLineSearch: 16 01:36:20 -66.323166 0.000064 LBFGSLineSearch: 17 01:36:21 -66.323166 0.000083 LBFGSLineSearch: 18 01:36:22 -66.323166 0.000056 LBFGSLineSearch: 19 01:36:23 -66.323166 0.000046 LBFGSLineSearch: 20 01:36:25 -66.323166 0.000005 Minimization converged after 20 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:32 -66.007415 0.022558 LBFGSLineSearch: 1 01:36:33 -66.007641 0.016466 LBFGSLineSearch: 2 01:36:35 -66.007646 0.011566 LBFGSLineSearch: 3 01:36:36 -66.007664 0.007331 LBFGSLineSearch: 4 01:36:37 -66.007670 0.004303 LBFGSLineSearch: 5 01:36:37 -66.007678 0.004061 LBFGSLineSearch: 6 01:36:37 -66.007681 0.004294 LBFGSLineSearch: 7 01:36:38 -66.007684 0.003450 LBFGSLineSearch: 8 01:36:38 -66.007687 0.002209 LBFGSLineSearch: 9 01:36:39 -66.007688 0.002196 LBFGSLineSearch: 10 01:36:40 -66.007689 0.000892 LBFGSLineSearch: 11 01:36:40 -66.007689 0.000781 LBFGSLineSearch: 12 01:36:41 -66.007689 0.000989 LBFGSLineSearch: 13 01:36:42 -66.007690 0.000900 LBFGSLineSearch: 14 01:36:43 -66.007690 0.000501 LBFGSLineSearch: 15 01:36:44 -66.007690 0.000153 LBFGSLineSearch: 16 01:36:45 -66.007690 0.000068 LBFGSLineSearch: 17 01:36:45 -66.007690 0.000082 LBFGSLineSearch: 18 01:36:46 -66.007690 0.000057 LBFGSLineSearch: 19 01:36:47 -66.007690 0.000041 LBFGSLineSearch: 20 01:36:48 -66.007690 0.000003 Minimization converged after 20 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:54 -65.653889 0.025273 LBFGSLineSearch: 1 01:36:55 -65.654171 0.018400 LBFGSLineSearch: 2 01:36:56 -65.654178 0.012989 LBFGSLineSearch: 3 01:36:57 -65.654200 0.008246 LBFGSLineSearch: 4 01:36:58 -65.654208 0.004811 LBFGSLineSearch: 5 01:36:59 -65.654217 0.004546 LBFGSLineSearch: 6 01:36:59 -65.654222 0.004807 LBFGSLineSearch: 7 01:37:01 -65.654225 0.003932 LBFGSLineSearch: 8 01:37:04 -65.654229 0.002448 LBFGSLineSearch: 9 01:37:05 -65.654230 0.002511 LBFGSLineSearch: 10 01:37:05 -65.654232 0.000984 LBFGSLineSearch: 11 01:37:06 -65.654232 0.000877 LBFGSLineSearch: 12 01:37:06 -65.654232 0.001145 LBFGSLineSearch: 13 01:37:07 -65.654233 0.001006 LBFGSLineSearch: 14 01:37:08 -65.654233 0.000559 LBFGSLineSearch: 15 01:37:08 -65.654233 0.000208 LBFGSLineSearch: 16 01:37:08 -65.654233 0.000072 LBFGSLineSearch: 17 01:37:09 -65.654233 0.000082 LBFGSLineSearch: 18 01:37:10 -65.654233 0.000060 LBFGSLineSearch: 19 01:37:11 -65.654233 0.000043 LBFGSLineSearch: 20 01:37:13 -65.654233 0.000001 Minimization converged after 20 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:21 -65.257876 0.028312 LBFGSLineSearch: 1 01:37:22 -65.258229 0.020537 LBFGSLineSearch: 2 01:37:23 -65.258237 0.014591 LBFGSLineSearch: 3 01:37:25 -65.258265 0.009280 LBFGSLineSearch: 4 01:37:26 -65.258275 0.005380 LBFGSLineSearch: 5 01:37:26 -65.258286 0.005090 LBFGSLineSearch: 6 01:37:27 -65.258292 0.005381 LBFGSLineSearch: 7 01:37:28 -65.258296 0.004484 LBFGSLineSearch: 8 01:37:28 -65.258300 0.002691 LBFGSLineSearch: 9 01:37:29 -65.258302 0.002876 LBFGSLineSearch: 10 01:37:30 -65.258304 0.001084 LBFGSLineSearch: 11 01:37:31 -65.258304 0.001027 LBFGSLineSearch: 12 01:37:32 -65.258305 0.001043 LBFGSLineSearch: 13 01:37:33 -65.258305 0.001122 LBFGSLineSearch: 14 01:37:33 -65.258305 0.001009 LBFGSLineSearch: 15 01:37:34 -65.258306 0.000563 LBFGSLineSearch: 16 01:37:35 -65.258306 0.000175 LBFGSLineSearch: 17 01:37:37 -65.258306 0.000072 LBFGSLineSearch: 18 01:37:37 -65.258306 0.000080 LBFGSLineSearch: 19 01:37:38 -65.258306 0.000060 LBFGSLineSearch: 20 01:37:38 -65.258306 0.000042 LBFGSLineSearch: 21 01:37:39 -65.258306 0.000002 Minimization converged after 21 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:46 -64.814373 0.031711 LBFGSLineSearch: 1 01:37:46 -64.814813 0.022912 LBFGSLineSearch: 2 01:37:47 -64.814823 0.016392 LBFGSLineSearch: 3 01:37:48 -64.814858 0.010447 LBFGSLineSearch: 4 01:37:49 -64.814870 0.006014 LBFGSLineSearch: 5 01:37:51 -64.814885 0.005697 LBFGSLineSearch: 6 01:37:53 -64.814892 0.006022 LBFGSLineSearch: 7 01:37:54 -64.814897 0.005121 LBFGSLineSearch: 8 01:37:55 -64.814903 0.002928 LBFGSLineSearch: 9 01:37:56 -64.814905 0.003302 LBFGSLineSearch: 10 01:37:58 -64.814907 0.001191 LBFGSLineSearch: 11 01:37:58 -64.814907 0.001185 LBFGSLineSearch: 12 01:37:59 -64.814908 0.001208 LBFGSLineSearch: 13 01:37:59 -64.814908 0.001254 LBFGSLineSearch: 14 01:38:00 -64.814909 0.001130 LBFGSLineSearch: 15 01:38:01 -64.814909 0.000626 LBFGSLineSearch: 16 01:38:01 -64.814909 0.000241 LBFGSLineSearch: 17 01:38:02 -64.814909 0.000074 LBFGSLineSearch: 18 01:38:02 -64.814909 0.000079 LBFGSLineSearch: 19 01:38:03 -64.814909 0.000062 LBFGSLineSearch: 20 01:38:04 -64.814909 0.000030 LBFGSLineSearch: 21 01:38:06 -64.814909 0.000003 Minimization converged after 21 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:13 -64.317813 0.035508 LBFGSLineSearch: 1 01:38:14 -64.318361 0.025550 LBFGSLineSearch: 2 01:38:15 -64.318373 0.018420 LBFGSLineSearch: 3 01:38:15 -64.318417 0.011766 LBFGSLineSearch: 4 01:38:16 -64.318433 0.006722 LBFGSLineSearch: 5 01:38:16 -64.318451 0.006377 LBFGSLineSearch: 6 01:38:17 -64.318460 0.006739 LBFGSLineSearch: 7 01:38:19 -64.318465 0.005859 LBFGSLineSearch: 8 01:38:20 -64.318473 0.003139 LBFGSLineSearch: 9 01:38:21 -64.318476 0.003804 LBFGSLineSearch: 10 01:38:21 -64.318478 0.001302 LBFGSLineSearch: 11 01:38:22 -64.318479 0.001450 LBFGSLineSearch: 12 01:38:23 -64.318480 0.001428 LBFGSLineSearch: 13 01:38:23 -64.318480 0.001286 LBFGSLineSearch: 14 01:38:24 -64.318481 0.000945 LBFGSLineSearch: 15 01:38:26 -64.318481 0.000573 LBFGSLineSearch: 16 01:38:27 -64.318481 0.000083 LBFGSLineSearch: 17 01:38:27 -64.318481 0.000093 LBFGSLineSearch: 18 01:38:28 -64.318481 0.000067 LBFGSLineSearch: 19 01:38:29 -64.318481 0.000067 LBFGSLineSearch: 20 01:38:29 -64.318481 0.000024 LBFGSLineSearch: 21 01:38:30 -64.318481 0.000002 Minimization converged after 21 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:36 -63.762006 0.039749 LBFGSLineSearch: 1 01:38:37 -63.762687 0.028461 LBFGSLineSearch: 2 01:38:38 -63.762702 0.020712 LBFGSLineSearch: 3 01:38:39 -63.762757 0.013253 LBFGSLineSearch: 4 01:38:40 -63.762777 0.007512 LBFGSLineSearch: 5 01:38:40 -63.762800 0.007231 LBFGSLineSearch: 6 01:38:41 -63.762811 0.007541 LBFGSLineSearch: 7 01:38:42 -63.762818 0.006717 LBFGSLineSearch: 8 01:38:44 -63.762827 0.003295 LBFGSLineSearch: 9 01:38:47 -63.762831 0.004391 LBFGSLineSearch: 10 01:38:50 -63.762834 0.001419 LBFGSLineSearch: 11 01:38:53 -63.762834 0.001763 LBFGSLineSearch: 12 01:38:54 -63.762836 0.001616 LBFGSLineSearch: 13 01:38:57 -63.762837 0.000908 LBFGSLineSearch: 14 01:38:58 -63.762837 0.001027 LBFGSLineSearch: 15 01:38:59 -63.762837 0.000079 LBFGSLineSearch: 16 01:39:00 -63.762837 0.000122 LBFGSLineSearch: 17 01:39:01 -63.762837 0.000067 LBFGSLineSearch: 18 01:39:01 -63.762837 0.000064 LBFGSLineSearch: 19 01:39:02 -63.762837 0.000015 LBFGSLineSearch: 20 01:39:03 -63.762837 0.000001 Minimization converged after 20 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:09 -63.140077 0.044483 LBFGSLineSearch: 1 01:39:11 -63.140923 0.031644 LBFGSLineSearch: 2 01:39:12 -63.140942 0.023324 LBFGSLineSearch: 3 01:39:13 -63.141010 0.014942 LBFGSLineSearch: 4 01:39:14 -63.141035 0.008394 LBFGSLineSearch: 5 01:39:15 -63.141064 0.008330 LBFGSLineSearch: 6 01:39:15 -63.141077 0.008437 LBFGSLineSearch: 7 01:39:16 -63.141086 0.007721 LBFGSLineSearch: 8 01:39:17 -63.141098 0.003451 LBFGSLineSearch: 9 01:39:18 -63.141103 0.005076 LBFGSLineSearch: 10 01:39:19 -63.141106 0.001543 LBFGSLineSearch: 11 01:39:19 -63.141107 0.001662 LBFGSLineSearch: 12 01:39:20 -63.141108 0.001870 LBFGSLineSearch: 13 01:39:21 -63.141109 0.001589 LBFGSLineSearch: 14 01:39:22 -63.141110 0.000999 LBFGSLineSearch: 15 01:39:22 -63.141110 0.000901 LBFGSLineSearch: 16 01:39:23 -63.141111 0.000114 LBFGSLineSearch: 17 01:39:24 -63.141111 0.000077 LBFGSLineSearch: 18 01:39:26 -63.141111 0.000072 LBFGSLineSearch: 19 01:39:27 -63.141111 0.000063 LBFGSLineSearch: 20 01:39:27 -63.141111 0.000018 LBFGSLineSearch: 21 01:39:28 -63.141111 0.000000 Minimization converged after 21 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:36 -62.444400 0.049765 LBFGSLineSearch: 1 01:39:36 -62.445448 0.035250 LBFGSLineSearch: 2 01:39:37 -62.445472 0.026203 LBFGSLineSearch: 3 01:39:37 -62.445557 0.016853 LBFGSLineSearch: 4 01:39:38 -62.445589 0.009382 LBFGSLineSearch: 5 01:39:39 -62.445625 0.009633 LBFGSLineSearch: 6 01:39:40 -62.445642 0.009441 LBFGSLineSearch: 7 01:39:41 -62.445652 0.008897 LBFGSLineSearch: 8 01:39:42 -62.445668 0.003689 LBFGSLineSearch: 9 01:39:43 -62.445673 0.005835 LBFGSLineSearch: 10 01:39:44 -62.445677 0.001735 LBFGSLineSearch: 11 01:39:45 -62.445678 0.001859 LBFGSLineSearch: 12 01:39:46 -62.445680 0.002069 LBFGSLineSearch: 13 01:39:47 -62.445681 0.001693 LBFGSLineSearch: 14 01:39:48 -62.445682 0.001027 LBFGSLineSearch: 15 01:39:50 -62.445683 0.000100 LBFGSLineSearch: 16 01:39:51 -62.445683 0.000139 LBFGSLineSearch: 17 01:39:52 -62.445683 0.000071 LBFGSLineSearch: 18 01:39:52 -62.445683 0.000060 LBFGSLineSearch: 19 01:39:53 -62.445683 0.000056 LBFGSLineSearch: 20 01:39:53 -62.445683 0.000011 LBFGSLineSearch: 21 01:39:54 -62.445683 0.000000 Minimization converged after 21 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:01 -61.666524 0.055654 LBFGSLineSearch: 1 01:40:02 -61.667821 0.039176 LBFGSLineSearch: 2 01:40:03 -61.667852 0.029495 LBFGSLineSearch: 3 01:40:04 -61.667957 0.019021 LBFGSLineSearch: 4 01:40:05 -61.667997 0.010488 LBFGSLineSearch: 5 01:40:06 -61.668042 0.011182 LBFGSLineSearch: 6 01:40:07 -61.668063 0.010569 LBFGSLineSearch: 7 01:40:08 -61.668077 0.010289 LBFGSLineSearch: 8 01:40:08 -61.668096 0.003932 LBFGSLineSearch: 9 01:40:09 -61.668103 0.006365 LBFGSLineSearch: 10 01:40:10 -61.668107 0.001951 LBFGSLineSearch: 11 01:40:12 -61.668108 0.003220 LBFGSLineSearch: 12 01:40:13 -61.668111 0.002243 LBFGSLineSearch: 13 01:40:14 -61.668113 0.001270 LBFGSLineSearch: 14 01:40:15 -61.668113 0.002065 LBFGSLineSearch: 15 01:40:15 -61.668114 0.000082 LBFGSLineSearch: 16 01:40:16 -61.668114 0.000175 LBFGSLineSearch: 17 01:40:17 -61.668114 0.000051 LBFGSLineSearch: 18 01:40:18 -61.668114 0.000058 LBFGSLineSearch: 19 01:40:19 -61.668114 0.000001 Minimization converged after 19 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:26 -60.797098 0.062216 LBFGSLineSearch: 1 01:40:27 -60.798700 0.043457 LBFGSLineSearch: 2 01:40:28 -60.798739 0.033257 LBFGSLineSearch: 3 01:40:29 -60.798870 0.021488 LBFGSLineSearch: 4 01:40:30 -60.798910 0.010150 LBFGSLineSearch: 5 01:40:30 -60.798939 0.011296 LBFGSLineSearch: 6 01:40:31 -60.798973 0.015979 LBFGSLineSearch: 7 01:40:31 -60.799010 0.010638 LBFGSLineSearch: 8 01:40:32 -60.799034 0.007207 LBFGSLineSearch: 9 01:40:32 -60.799045 0.005487 LBFGSLineSearch: 10 01:40:33 -60.799050 0.004256 LBFGSLineSearch: 11 01:40:35 -60.799056 0.003667 LBFGSLineSearch: 12 01:40:36 -60.799058 0.002209 LBFGSLineSearch: 13 01:40:37 -60.799061 0.003479 LBFGSLineSearch: 14 01:40:38 -60.799063 0.002905 LBFGSLineSearch: 15 01:40:40 -60.799064 0.002118 LBFGSLineSearch: 16 01:40:42 -60.799066 0.001330 LBFGSLineSearch: 17 01:40:42 -60.799066 0.000958 LBFGSLineSearch: 18 01:40:43 -60.799066 0.000808 LBFGSLineSearch: 19 01:40:44 -60.799066 0.000045 LBFGSLineSearch: 20 01:40:45 -60.799066 0.000034 LBFGSLineSearch: 21 01:40:45 -60.799066 0.000034 LBFGSLineSearch: 22 01:40:47 -60.799066 0.000001 Minimization converged after 22 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:53 -59.825790 0.069520 LBFGSLineSearch: 1 01:40:54 -59.827766 0.048302 LBFGSLineSearch: 2 01:40:55 -59.827814 0.037413 LBFGSLineSearch: 3 01:40:56 -59.827978 0.024302 LBFGSLineSearch: 4 01:40:57 -59.828029 0.011555 LBFGSLineSearch: 5 01:40:57 -59.828065 0.012847 LBFGSLineSearch: 6 01:40:58 -59.828107 0.017670 LBFGSLineSearch: 7 01:40:58 -59.828153 0.011962 LBFGSLineSearch: 8 01:40:59 -59.828183 0.008172 LBFGSLineSearch: 9 01:41:00 -59.828198 0.005999 LBFGSLineSearch: 10 01:41:02 -59.828204 0.004684 LBFGSLineSearch: 11 01:41:03 -59.828211 0.003947 LBFGSLineSearch: 12 01:41:04 -59.828214 0.002478 LBFGSLineSearch: 13 01:41:05 -59.828217 0.002959 LBFGSLineSearch: 14 01:41:06 -59.828218 0.003011 LBFGSLineSearch: 15 01:41:07 -59.828220 0.002596 LBFGSLineSearch: 16 01:41:08 -59.828222 0.003496 LBFGSLineSearch: 17 01:41:09 -59.828223 0.001062 LBFGSLineSearch: 18 01:41:09 -59.828223 0.000431 LBFGSLineSearch: 19 01:41:10 -59.828224 0.000040 LBFGSLineSearch: 20 01:41:10 -59.828224 0.000018 LBFGSLineSearch: 21 01:41:11 -59.828224 0.000016 LBFGSLineSearch: 22 01:41:12 -59.828224 0.000003 Minimization converged after 22 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:19 -58.741203 0.077644 LBFGSLineSearch: 1 01:41:21 -58.743634 0.053297 LBFGSLineSearch: 2 01:41:22 -58.743695 0.042377 LBFGSLineSearch: 3 01:41:23 -58.743898 0.027501 LBFGSLineSearch: 4 01:41:24 -58.743964 0.013173 LBFGSLineSearch: 5 01:41:24 -58.744009 0.014650 LBFGSLineSearch: 6 01:41:25 -58.744063 0.019501 LBFGSLineSearch: 7 01:41:25 -58.744118 0.013468 LBFGSLineSearch: 8 01:41:26 -58.744157 0.009279 LBFGSLineSearch: 9 01:41:27 -58.744176 0.006501 LBFGSLineSearch: 10 01:41:28 -58.744183 0.005171 LBFGSLineSearch: 11 01:41:29 -58.744192 0.004396 LBFGSLineSearch: 12 01:41:30 -58.744194 0.002785 LBFGSLineSearch: 13 01:41:30 -58.744199 0.002780 LBFGSLineSearch: 14 01:41:32 -58.744201 0.002938 LBFGSLineSearch: 15 01:41:34 -58.744203 0.002693 LBFGSLineSearch: 16 01:41:34 -58.744205 0.002234 LBFGSLineSearch: 17 01:41:35 -58.744206 0.001906 LBFGSLineSearch: 18 01:41:37 -58.744207 0.000277 LBFGSLineSearch: 19 01:41:37 -58.744207 0.000034 LBFGSLineSearch: 20 01:41:38 -58.744207 0.000009 Minimization converged after 20 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:45 -57.530787 0.086680 LBFGSLineSearch: 1 01:41:46 -57.533771 0.059438 LBFGSLineSearch: 2 01:41:47 -57.533848 0.047477 LBFGSLineSearch: 3 01:41:48 -57.534100 0.031183 LBFGSLineSearch: 4 01:41:49 -57.534184 0.015077 LBFGSLineSearch: 5 01:41:50 -57.534243 0.016750 LBFGSLineSearch: 6 01:41:50 -57.534309 0.021466 LBFGSLineSearch: 7 01:41:50 -57.534378 0.015185 LBFGSLineSearch: 8 01:41:51 -57.534427 0.010571 LBFGSLineSearch: 9 01:41:51 -57.534451 0.006991 LBFGSLineSearch: 10 01:41:52 -57.534460 0.005671 LBFGSLineSearch: 11 01:41:52 -57.534470 0.004677 LBFGSLineSearch: 12 01:41:53 -57.534473 0.003347 LBFGSLineSearch: 13 01:41:53 -57.534479 0.003266 LBFGSLineSearch: 14 01:41:53 -57.534481 0.003235 LBFGSLineSearch: 15 01:41:54 -57.534483 0.002997 LBFGSLineSearch: 16 01:41:54 -57.534486 0.003808 LBFGSLineSearch: 17 01:41:55 -57.534488 0.001312 LBFGSLineSearch: 18 01:41:55 -57.534488 0.000395 LBFGSLineSearch: 19 01:41:56 -57.534488 0.000048 LBFGSLineSearch: 20 01:41:57 -57.534488 0.000033 LBFGSLineSearch: 21 01:41:58 -57.534488 0.000036 LBFGSLineSearch: 22 01:41:59 -57.534488 0.000004 Minimization converged after 22 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:06 -56.180749 0.096696 LBFGSLineSearch: 1 01:42:07 -56.184403 0.065165 LBFGSLineSearch: 2 01:42:07 -56.184501 0.054114 LBFGSLineSearch: 3 01:42:08 -56.184814 0.035381 LBFGSLineSearch: 4 01:42:08 -56.184922 0.017285 LBFGSLineSearch: 5 01:42:08 -56.184997 0.019220 LBFGSLineSearch: 6 01:42:09 -56.185081 0.023579 LBFGSLineSearch: 7 01:42:10 -56.185164 0.017169 LBFGSLineSearch: 8 01:42:10 -56.185244 0.016536 LBFGSLineSearch: 9 01:42:11 -56.185264 0.006500 LBFGSLineSearch: 10 01:42:12 -56.185280 0.005451 LBFGSLineSearch: 11 01:42:14 -56.185284 0.004242 LBFGSLineSearch: 12 01:42:14 -56.185289 0.006254 LBFGSLineSearch: 13 01:42:15 -56.185295 0.003481 LBFGSLineSearch: 14 01:42:16 -56.185300 0.002508 LBFGSLineSearch: 15 01:42:17 -56.185302 0.001680 LBFGSLineSearch: 16 01:42:17 -56.185303 0.002316 LBFGSLineSearch: 17 01:42:18 -56.185304 0.000120 LBFGSLineSearch: 18 01:42:19 -56.185304 0.000104 LBFGSLineSearch: 19 01:42:20 -56.185304 0.000056 LBFGSLineSearch: 20 01:42:21 -56.185304 0.000080 LBFGSLineSearch: 21 01:42:24 -56.185304 0.000031 LBFGSLineSearch: 22 01:42:24 -56.185304 0.000010 LBFGSLineSearch: 23 01:42:24 -56.185304 0.000000 Minimization converged after 23 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:31 -54.675967 0.107810 LBFGSLineSearch: 1 01:42:32 -54.680430 0.072167 LBFGSLineSearch: 2 01:42:33 -54.680553 0.061070 LBFGSLineSearch: 3 01:42:34 -54.680942 0.040255 LBFGSLineSearch: 4 01:42:34 -54.681082 0.019917 LBFGSLineSearch: 5 01:42:35 -54.681179 0.022149 LBFGSLineSearch: 6 01:42:35 -54.681285 0.025861 LBFGSLineSearch: 7 01:42:36 -54.681388 0.019475 LBFGSLineSearch: 8 01:42:38 -54.681491 0.017788 LBFGSLineSearch: 9 01:42:40 -54.681516 0.007301 LBFGSLineSearch: 10 01:42:41 -54.681533 0.008082 LBFGSLineSearch: 11 01:42:42 -54.681540 0.004557 LBFGSLineSearch: 12 01:42:44 -54.681544 0.004586 LBFGSLineSearch: 13 01:42:46 -54.681554 0.003937 LBFGSLineSearch: 14 01:42:48 -54.681560 0.003461 LBFGSLineSearch: 15 01:42:48 -54.681562 0.001775 LBFGSLineSearch: 16 01:42:49 -54.681563 0.003019 LBFGSLineSearch: 17 01:42:50 -54.681564 0.000205 LBFGSLineSearch: 18 01:42:51 -54.681564 0.000168 LBFGSLineSearch: 19 01:42:51 -54.681564 0.000104 LBFGSLineSearch: 20 01:42:52 -54.681564 0.000042 LBFGSLineSearch: 21 01:42:53 -54.681564 0.000003 Minimization converged after 21 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:59 -52.999904 0.120119 LBFGSLineSearch: 1 01:43:00 -53.005340 0.079491 LBFGSLineSearch: 2 01:43:01 -53.005497 0.069332 LBFGSLineSearch: 3 01:43:02 -53.005883 0.039809 LBFGSLineSearch: 4 01:43:02 -53.006163 0.023080 LBFGSLineSearch: 5 01:43:03 -53.006302 0.026820 LBFGSLineSearch: 6 01:43:04 -53.006501 0.025347 LBFGSLineSearch: 7 01:43:04 -53.006571 0.020969 LBFGSLineSearch: 8 01:43:05 -53.006695 0.013866 LBFGSLineSearch: 9 01:43:06 -53.006713 0.009702 LBFGSLineSearch: 10 01:43:06 -53.006728 0.005955 LBFGSLineSearch: 11 01:43:07 -53.006736 0.005363 LBFGSLineSearch: 12 01:43:08 -53.006743 0.006347 LBFGSLineSearch: 13 01:43:08 -53.006748 0.004632 LBFGSLineSearch: 14 01:43:09 -53.006753 0.004813 LBFGSLineSearch: 15 01:43:09 -53.006764 0.005785 LBFGSLineSearch: 16 01:43:11 -53.006770 0.003996 LBFGSLineSearch: 17 01:43:12 -53.006773 0.004262 LBFGSLineSearch: 18 01:43:12 -53.006776 0.001518 LBFGSLineSearch: 19 01:43:12 -53.006777 0.000909 LBFGSLineSearch: 20 01:43:13 -53.006777 0.000344 LBFGSLineSearch: 21 01:43:13 -53.006777 0.000218 LBFGSLineSearch: 22 01:43:14 -53.006777 0.000240 LBFGSLineSearch: 23 01:43:15 -53.006777 0.000168 LBFGSLineSearch: 24 01:43:17 -53.006777 0.000124 LBFGSLineSearch: 25 01:43:18 -53.006777 0.000032 LBFGSLineSearch: 26 01:43:19 -53.006777 0.000002 Minimization converged after 26 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:26 -51.134539 0.133733 LBFGSLineSearch: 1 01:43:26 -51.141139 0.087581 LBFGSLineSearch: 2 01:43:27 -51.141341 0.078761 LBFGSLineSearch: 3 01:43:28 -51.141828 0.044262 LBFGSLineSearch: 4 01:43:29 -51.142184 0.026868 LBFGSLineSearch: 5 01:43:29 -51.142366 0.029747 LBFGSLineSearch: 6 01:43:30 -51.142618 0.028939 LBFGSLineSearch: 7 01:43:30 -51.142710 0.024191 LBFGSLineSearch: 8 01:43:31 -51.142869 0.020099 LBFGSLineSearch: 9 01:43:32 -51.142904 0.009097 LBFGSLineSearch: 10 01:43:32 -51.142920 0.009840 LBFGSLineSearch: 11 01:43:33 -51.142935 0.006014 LBFGSLineSearch: 12 01:43:34 -51.142953 0.008925 LBFGSLineSearch: 13 01:43:35 -51.142960 0.005745 LBFGSLineSearch: 14 01:43:36 -51.142971 0.002130 LBFGSLineSearch: 15 01:43:37 -51.142971 0.001902 LBFGSLineSearch: 16 01:43:37 -51.142974 0.000616 LBFGSLineSearch: 17 01:43:38 -51.142974 0.000361 LBFGSLineSearch: 18 01:43:39 -51.142974 0.000381 LBFGSLineSearch: 19 01:43:40 -51.142974 0.000223 LBFGSLineSearch: 20 01:43:42 -51.142974 0.000212 LBFGSLineSearch: 21 01:43:44 -51.142974 0.000000 Minimization converged after 21 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:51 -49.060310 0.148762 LBFGSLineSearch: 1 01:43:52 -49.068298 0.096290 LBFGSLineSearch: 2 01:43:52 -49.068518 0.139144 LBFGSLineSearch: 3 01:43:52 -49.069178 0.049724 LBFGSLineSearch: 4 01:43:53 -49.069610 0.030192 LBFGSLineSearch: 5 01:43:54 -49.069792 0.053164 LBFGSLineSearch: 6 01:43:54 -49.069921 0.054319 LBFGSLineSearch: 7 01:43:55 -49.070272 0.060258 LBFGSLineSearch: 8 01:43:56 -49.071373 0.242041 LBFGSLineSearch: 9 01:43:58 -49.243384 2.092110 LBFGSLineSearch: 10 01:43:59 -49.243541 2.115911 LBFGSLineSearch: 11 01:44:01 -49.364973 2.653976 LBFGSLineSearch: 12 01:44:02 -49.682883 1.833951 LBFGSLineSearch: 13 01:44:03 -49.809421 0.822375 LBFGSLineSearch: 14 01:44:04 -49.867113 0.651910 LBFGSLineSearch: 15 01:44:04 -49.911838 0.582752 LBFGSLineSearch: 16 01:44:05 -49.957477 0.660245 LBFGSLineSearch: 17 01:44:06 -50.018463 0.553089 LBFGSLineSearch: 18 01:44:07 -50.066792 0.613399 LBFGSLineSearch: 19 01:44:08 -50.105659 0.462112 LBFGSLineSearch: 20 01:44:09 -50.130326 0.363958 LBFGSLineSearch: 21 01:44:09 -50.143779 0.387323 LBFGSLineSearch: 22 01:44:10 -50.149294 0.332110 LBFGSLineSearch: 23 01:44:11 -50.161362 0.356496 LBFGSLineSearch: 24 01:44:11 -50.164851 0.213162 LBFGSLineSearch: 25 01:44:13 -50.166105 0.061538 LBFGSLineSearch: 26 01:44:13 -50.166569 0.056432 LBFGSLineSearch: 27 01:44:14 -50.166836 0.030928 LBFGSLineSearch: 28 01:44:14 -50.166898 0.008048 LBFGSLineSearch: 29 01:44:15 -50.166909 0.013521 LBFGSLineSearch: 30 01:44:16 -50.166921 0.005187 LBFGSLineSearch: 31 01:44:17 -50.166925 0.004986 LBFGSLineSearch: 32 01:44:18 -50.166938 0.003022 LBFGSLineSearch: 33 01:44:19 -50.166943 0.002594 LBFGSLineSearch: 34 01:44:20 -50.166945 0.003314 LBFGSLineSearch: 35 01:44:21 -50.166947 0.001021 LBFGSLineSearch: 36 01:44:22 -50.166947 0.000089 LBFGSLineSearch: 37 01:44:23 -50.166947 0.000001 Minimization converged after 37 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:29 -47.849853 0.165507 LBFGSLineSearch: 1 01:44:30 -47.859334 0.073325 LBFGSLineSearch: 2 01:44:31 -47.859518 0.091066 LBFGSLineSearch: 3 01:44:31 -47.859754 0.040730 LBFGSLineSearch: 4 01:44:32 -47.859906 0.028576 LBFGSLineSearch: 5 01:44:33 -47.860044 0.028605 LBFGSLineSearch: 6 01:44:34 -47.860118 0.024518 LBFGSLineSearch: 7 01:44:35 -47.860157 0.021439 LBFGSLineSearch: 8 01:44:35 -47.860187 0.018160 LBFGSLineSearch: 9 01:44:36 -47.860255 0.018979 LBFGSLineSearch: 10 01:44:36 -47.860310 0.010125 LBFGSLineSearch: 11 01:44:37 -47.860322 0.008269 LBFGSLineSearch: 12 01:44:37 -47.860332 0.009195 LBFGSLineSearch: 13 01:44:38 -47.860346 0.009383 LBFGSLineSearch: 14 01:44:39 -47.860359 0.003490 LBFGSLineSearch: 15 01:44:39 -47.860360 0.003591 LBFGSLineSearch: 16 01:44:40 -47.860361 0.001084 LBFGSLineSearch: 17 01:44:41 -47.860362 0.000856 LBFGSLineSearch: 18 01:44:41 -47.860362 0.000764 LBFGSLineSearch: 19 01:44:41 -47.860362 0.000293 LBFGSLineSearch: 20 01:44:42 -47.860362 0.000034 LBFGSLineSearch: 21 01:44:43 -47.860362 0.000014 LBFGSLineSearch: 22 01:44:44 -47.860362 0.000018 LBFGSLineSearch: 23 01:44:46 -47.860362 0.000001 Minimization converged after 23 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:53 -45.282962 0.184100 LBFGSLineSearch: 1 01:44:54 -45.294396 0.079931 LBFGSLineSearch: 2 01:44:54 -45.294620 0.101609 LBFGSLineSearch: 3 01:44:55 -45.294915 0.048640 LBFGSLineSearch: 4 01:44:55 -45.295123 0.034520 LBFGSLineSearch: 5 01:44:56 -45.295314 0.033199 LBFGSLineSearch: 6 01:44:56 -45.295416 0.028654 LBFGSLineSearch: 7 01:44:57 -45.295466 0.025756 LBFGSLineSearch: 8 01:44:57 -45.295507 0.020993 LBFGSLineSearch: 9 01:44:58 -45.295603 0.020159 LBFGSLineSearch: 10 01:45:00 -45.295668 0.008767 LBFGSLineSearch: 11 01:45:00 -45.295681 0.010574 LBFGSLineSearch: 12 01:45:01 -45.295694 0.008811 LBFGSLineSearch: 13 01:45:02 -45.295716 0.006198 LBFGSLineSearch: 14 01:45:03 -45.295726 0.003501 LBFGSLineSearch: 15 01:45:04 -45.295728 0.003678 LBFGSLineSearch: 16 01:45:06 -45.295729 0.001246 LBFGSLineSearch: 17 01:45:07 -45.295730 0.001295 LBFGSLineSearch: 18 01:45:08 -45.295730 0.000920 LBFGSLineSearch: 19 01:45:08 -45.295730 0.001021 LBFGSLineSearch: 20 01:45:09 -45.295730 0.000712 LBFGSLineSearch: 21 01:45:10 -45.295730 0.000091 LBFGSLineSearch: 22 01:45:11 -45.295730 0.000036 LBFGSLineSearch: 23 01:45:11 -45.295730 0.000009 Minimization converged after 23 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:19 -42.431189 0.204614 LBFGSLineSearch: 1 01:45:20 -42.444932 0.087063 LBFGSLineSearch: 2 01:45:21 -42.445211 0.112783 LBFGSLineSearch: 3 01:45:22 -42.445581 0.058843 LBFGSLineSearch: 4 01:45:23 -42.445874 0.042506 LBFGSLineSearch: 5 01:45:23 -42.446153 0.039247 LBFGSLineSearch: 6 01:45:24 -42.446297 0.034141 LBFGSLineSearch: 7 01:45:24 -42.446361 0.031814 LBFGSLineSearch: 8 01:45:25 -42.446421 0.024809 LBFGSLineSearch: 9 01:45:25 -42.446538 0.033611 LBFGSLineSearch: 10 01:45:26 -42.446639 0.012946 LBFGSLineSearch: 11 01:45:26 -42.446655 0.011849 LBFGSLineSearch: 12 01:45:26 -42.446671 0.009521 LBFGSLineSearch: 13 01:45:27 -42.446706 0.009239 LBFGSLineSearch: 14 01:45:28 -42.446712 0.004038 LBFGSLineSearch: 15 01:45:28 -42.446716 0.003558 LBFGSLineSearch: 16 01:45:28 -42.446716 0.001525 LBFGSLineSearch: 17 01:45:29 -42.446716 0.001623 LBFGSLineSearch: 18 01:45:30 -42.446717 0.001618 LBFGSLineSearch: 19 01:45:30 -42.446717 0.001240 LBFGSLineSearch: 20 01:45:32 -42.446717 0.000264 LBFGSLineSearch: 21 01:45:32 -42.446717 0.000134 LBFGSLineSearch: 22 01:45:34 -42.446717 0.000081 LBFGSLineSearch: 23 01:45:35 -42.446717 0.000005 Minimization converged after 23 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:42 -39.266048 0.227192 LBFGSLineSearch: 1 01:45:42 -39.282508 0.094903 LBFGSLineSearch: 2 01:45:43 -39.282865 0.123499 LBFGSLineSearch: 3 01:45:43 -39.283335 0.072783 LBFGSLineSearch: 4 01:45:44 -39.283907 0.079836 LBFGSLineSearch: 5 01:45:45 -39.284373 0.050186 LBFGSLineSearch: 6 01:45:46 -39.284472 0.044084 LBFGSLineSearch: 7 01:45:46 -39.284575 0.033616 LBFGSLineSearch: 8 01:45:47 -39.284768 0.053584 LBFGSLineSearch: 9 01:45:48 -39.284922 0.011061 LBFGSLineSearch: 10 01:45:49 -39.284950 0.013733 LBFGSLineSearch: 11 01:45:52 -39.284968 0.009891 LBFGSLineSearch: 12 01:45:53 -39.285005 0.006428 LBFGSLineSearch: 13 01:45:54 -39.285017 0.004982 LBFGSLineSearch: 14 01:45:55 -39.285022 0.004435 LBFGSLineSearch: 15 01:45:55 -39.285028 0.002295 LBFGSLineSearch: 16 01:45:56 -39.285029 0.002092 LBFGSLineSearch: 17 01:45:56 -39.285029 0.001625 LBFGSLineSearch: 18 01:45:57 -39.285030 0.000511 LBFGSLineSearch: 19 01:45:57 -39.285030 0.000466 LBFGSLineSearch: 20 01:45:58 -39.285030 0.000023 LBFGSLineSearch: 21 01:45:58 -39.285030 0.000000 Minimization converged after 21 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:05 -35.757308 0.251980 LBFGSLineSearch: 1 01:46:08 -35.776945 0.103545 LBFGSLineSearch: 2 01:46:09 -35.777421 0.133346 LBFGSLineSearch: 3 01:46:10 -35.778038 0.092589 LBFGSLineSearch: 4 01:46:10 -35.779025 0.103244 LBFGSLineSearch: 5 01:46:12 -35.779832 0.068536 LBFGSLineSearch: 6 01:46:12 -35.779985 0.070962 LBFGSLineSearch: 7 01:46:12 -35.780179 0.045821 LBFGSLineSearch: 8 01:46:12 -35.780447 0.073478 LBFGSLineSearch: 9 01:46:13 -35.780824 0.013339 LBFGSLineSearch: 10 01:46:13 -35.780860 0.014797 LBFGSLineSearch: 11 01:46:14 -35.780884 0.012227 LBFGSLineSearch: 12 01:46:14 -35.780921 0.009650 LBFGSLineSearch: 13 01:46:15 -35.780940 0.007056 LBFGSLineSearch: 14 01:46:16 -35.780948 0.005400 LBFGSLineSearch: 15 01:46:16 -35.780956 0.007033 LBFGSLineSearch: 16 01:46:17 -35.780964 0.003494 LBFGSLineSearch: 17 01:46:20 -35.780966 0.003100 LBFGSLineSearch: 18 01:46:21 -35.780967 0.002598 LBFGSLineSearch: 19 01:46:23 -35.780969 0.001239 LBFGSLineSearch: 20 01:46:24 -35.780969 0.000904 LBFGSLineSearch: 21 01:46:24 -35.780969 0.000836 LBFGSLineSearch: 22 01:46:25 -35.780969 0.000736 LBFGSLineSearch: 23 01:46:25 -35.780969 0.000001 Minimization converged after 23 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:32 -31.874600 0.279027 LBFGSLineSearch: 1 01:46:34 -31.897920 0.113544 LBFGSLineSearch: 2 01:46:35 -31.898603 0.138463 LBFGSLineSearch: 3 01:46:35 -31.899496 0.125964 LBFGSLineSearch: 4 01:46:36 -31.901800 0.145327 LBFGSLineSearch: 5 01:46:37 -31.904378 0.132826 LBFGSLineSearch: 6 01:46:38 -31.905221 0.108535 LBFGSLineSearch: 7 01:46:45 -31.906835 0.112791 LBFGSLineSearch: 8 01:46:49 -31.906859 0.115833 LBFGSLineSearch: 9 01:46:50 -31.908653 0.120089 LBFGSLineSearch: 10 01:46:53 -31.911392 0.125850 LBFGSLineSearch: 11 01:46:54 -31.911876 0.047292 LBFGSLineSearch: 12 01:46:56 -31.912114 0.038154 LBFGSLineSearch: 13 01:46:56 -31.912259 0.035463 LBFGSLineSearch: 14 01:46:57 -31.912385 0.029986 LBFGSLineSearch: 15 01:46:58 -31.912567 0.050303 LBFGSLineSearch: 16 01:46:59 -31.913089 0.031352 LBFGSLineSearch: 17 01:46:59 -31.913185 0.031354 LBFGSLineSearch: 18 01:47:00 -31.913305 0.047880 LBFGSLineSearch: 19 01:47:01 -31.913739 0.033069 LBFGSLineSearch: 20 01:47:02 -31.914103 0.038105 LBFGSLineSearch: 21 01:47:03 -31.914450 0.048584 LBFGSLineSearch: 22 01:47:03 -31.914909 0.050133 LBFGSLineSearch: 23 01:47:05 -31.915356 0.102366 LBFGSLineSearch: 24 01:47:07 -31.916016 0.098964 LBFGSLineSearch: 25 01:47:10 -31.916825 0.164842 LBFGSLineSearch: 26 01:47:10 -31.917998 0.074192 LBFGSLineSearch: 27 01:47:11 -31.918751 0.149394 LBFGSLineSearch: 28 01:47:11 -31.919738 0.055228 LBFGSLineSearch: 29 01:47:12 -31.920006 0.030856 LBFGSLineSearch: 30 01:47:13 -31.920191 0.011454 LBFGSLineSearch: 31 01:47:13 -31.920225 0.006771 LBFGSLineSearch: 32 01:47:14 -31.920232 0.006747 LBFGSLineSearch: 33 01:47:14 -31.920238 0.004947 LBFGSLineSearch: 34 01:47:15 -31.920247 0.004105 LBFGSLineSearch: 35 01:47:15 -31.920247 0.000924 LBFGSLineSearch: 36 01:47:16 -31.920247 0.000232 LBFGSLineSearch: 37 01:47:17 -31.920247 0.000191 LBFGSLineSearch: 38 01:47:19 -31.920247 0.000020 LBFGSLineSearch: 39 01:47:19 -31.920247 0.000003 Minimization converged after 39 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:26 -27.645649 0.305329 LBFGSLineSearch: 1 01:47:26 -27.672797 0.137904 LBFGSLineSearch: 2 01:47:27 -27.673445 0.096679 LBFGSLineSearch: 3 01:47:27 -27.673840 0.133931 LBFGSLineSearch: 4 01:47:28 -27.674468 0.173940 LBFGSLineSearch: 5 01:47:28 -27.675345 0.078539 LBFGSLineSearch: 6 01:47:29 -27.676487 0.128552 LBFGSLineSearch: 7 01:47:29 -27.677521 0.061937 LBFGSLineSearch: 8 01:47:30 -27.677793 0.052154 LBFGSLineSearch: 9 01:47:31 -27.678313 0.062285 LBFGSLineSearch: 10 01:47:31 -27.678465 0.030450 LBFGSLineSearch: 11 01:47:32 -27.678522 0.009265 LBFGSLineSearch: 12 01:47:33 -27.678536 0.006379 LBFGSLineSearch: 13 01:47:33 -27.678542 0.005605 LBFGSLineSearch: 14 01:47:34 -27.678547 0.004387 LBFGSLineSearch: 15 01:47:34 -27.678551 0.004017 LBFGSLineSearch: 16 01:47:35 -27.678553 0.001851 LBFGSLineSearch: 17 01:47:36 -27.678553 0.002682 LBFGSLineSearch: 18 01:47:36 -27.678555 0.001100 LBFGSLineSearch: 19 01:47:37 -27.678555 0.000666 LBFGSLineSearch: 20 01:47:37 -27.678555 0.000538 LBFGSLineSearch: 21 01:47:38 -27.678555 0.000212 LBFGSLineSearch: 22 01:47:39 -27.678555 0.000007 Minimization converged after 22 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:46 -22.952818 0.337553 LBFGSLineSearch: 1 01:47:47 -22.984840 0.156516 LBFGSLineSearch: 2 01:47:48 -22.985628 0.118675 LBFGSLineSearch: 3 01:47:49 -22.985999 0.134936 LBFGSLineSearch: 4 01:47:50 -22.986780 0.151388 LBFGSLineSearch: 5 01:47:50 -22.987682 0.082622 LBFGSLineSearch: 6 01:47:51 -22.988816 0.099311 LBFGSLineSearch: 7 01:47:52 -22.989638 0.050180 LBFGSLineSearch: 8 01:47:52 -22.990165 0.064809 LBFGSLineSearch: 9 01:47:53 -22.990391 0.028811 LBFGSLineSearch: 10 01:47:54 -22.990477 0.016604 LBFGSLineSearch: 11 01:47:54 -22.990514 0.010022 LBFGSLineSearch: 12 01:47:56 -22.990526 0.008726 LBFGSLineSearch: 13 01:47:57 -22.990535 0.005705 LBFGSLineSearch: 14 01:47:58 -22.990543 0.003954 LBFGSLineSearch: 15 01:47:58 -22.990548 0.003931 LBFGSLineSearch: 16 01:48:00 -22.990553 0.002686 LBFGSLineSearch: 17 01:48:01 -22.990553 0.002405 LBFGSLineSearch: 18 01:48:04 -22.990555 0.001588 LBFGSLineSearch: 19 01:48:05 -22.990556 0.000164 LBFGSLineSearch: 20 01:48:06 -22.990556 0.000078 LBFGSLineSearch: 21 01:48:07 -22.990556 0.000008 Minimization converged after 21 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:14 -17.770175 0.372886 LBFGSLineSearch: 1 01:48:14 -17.807823 0.178956 LBFGSLineSearch: 2 01:48:15 -17.808816 0.150501 LBFGSLineSearch: 3 01:48:16 -17.809252 0.139913 LBFGSLineSearch: 4 01:48:17 -17.810445 0.141336 LBFGSLineSearch: 5 01:48:17 -17.812497 0.133509 LBFGSLineSearch: 6 01:48:18 -17.814628 0.118239 LBFGSLineSearch: 7 01:48:19 -17.815436 0.086832 LBFGSLineSearch: 8 01:48:20 -17.816429 0.060310 LBFGSLineSearch: 9 01:48:22 -17.817546 0.092707 LBFGSLineSearch: 10 01:48:24 -17.818495 0.054993 LBFGSLineSearch: 11 01:48:25 -17.819194 0.182913 LBFGSLineSearch: 12 01:48:26 -17.826961 0.535071 LBFGSLineSearch: 13 01:48:27 -17.828804 0.678135 LBFGSLineSearch: 14 01:48:27 -17.834377 0.683979 LBFGSLineSearch: 15 01:48:28 -17.846840 0.555628 LBFGSLineSearch: 16 01:48:30 -18.001873 1.331848 LBFGSLineSearch: 17 01:48:31 -18.032646 1.422858 LBFGSLineSearch: 18 01:48:33 -18.146790 0.988817 LBFGSLineSearch: 19 01:48:34 -18.216152 0.663538 LBFGSLineSearch: 20 01:48:35 -18.260598 0.507473 LBFGSLineSearch: 21 01:48:35 -18.285277 0.653137 LBFGSLineSearch: 22 01:48:37 -18.583350 1.382351 LBFGSLineSearch: 23 01:48:38 -18.600392 1.533991 LBFGSLineSearch: 24 01:48:38 -18.872564 1.465969 LBFGSLineSearch: 25 01:48:39 -19.028952 0.793625 LBFGSLineSearch: 26 01:48:39 -19.093528 0.671894 LBFGSLineSearch: 27 01:48:40 -19.125506 0.518020 LBFGSLineSearch: 28 01:48:41 -19.138437 0.570880 LBFGSLineSearch: 29 01:48:42 -19.143505 0.229596 LBFGSLineSearch: 30 01:48:43 -19.146942 0.210977 LBFGSLineSearch: 31 01:48:43 -19.153157 0.302707 LBFGSLineSearch: 32 01:48:44 -19.162972 0.223913 LBFGSLineSearch: 33 01:48:44 -19.166105 0.230971 LBFGSLineSearch: 34 01:48:45 -19.168239 0.104947 LBFGSLineSearch: 35 01:48:46 -19.168846 0.076998 LBFGSLineSearch: 36 01:48:46 -19.169366 0.082749 LBFGSLineSearch: 37 01:48:47 -19.170530 0.061233 LBFGSLineSearch: 38 01:48:48 -19.170762 0.070739 LBFGSLineSearch: 39 01:48:48 -19.171008 0.011884 LBFGSLineSearch: 40 01:48:49 -19.171015 0.004755 LBFGSLineSearch: 41 01:48:50 -19.171016 0.001408 LBFGSLineSearch: 42 01:48:50 -19.171016 0.001275 LBFGSLineSearch: 43 01:48:51 -19.171016 0.000395 LBFGSLineSearch: 44 01:48:51 -19.171016 0.000182 LBFGSLineSearch: 45 01:48:51 -19.171016 0.000012 LBFGSLineSearch: 46 01:48:52 -19.171016 0.000001 Minimization converged after 46 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:59 -13.618223 0.396628 LBFGSLineSearch: 1 01:49:00 -13.659820 0.218512 LBFGSLineSearch: 2 01:49:01 -13.660532 0.118797 LBFGSLineSearch: 3 01:49:01 -13.660899 0.103440 LBFGSLineSearch: 4 01:49:02 -13.661441 0.099085 LBFGSLineSearch: 5 01:49:02 -13.662074 0.072417 LBFGSLineSearch: 6 01:49:02 -13.663154 0.057133 LBFGSLineSearch: 7 01:49:03 -13.663914 0.067783 LBFGSLineSearch: 8 01:49:04 -13.664466 0.036603 LBFGSLineSearch: 9 01:49:04 -13.664540 0.017682 LBFGSLineSearch: 10 01:49:05 -13.664574 0.018747 LBFGSLineSearch: 11 01:49:06 -13.664601 0.014966 LBFGSLineSearch: 12 01:49:07 -13.664652 0.009472 LBFGSLineSearch: 13 01:49:09 -13.664664 0.003774 LBFGSLineSearch: 14 01:49:11 -13.664666 0.002567 LBFGSLineSearch: 15 01:49:12 -13.664668 0.003368 LBFGSLineSearch: 16 01:49:13 -13.664669 0.001095 LBFGSLineSearch: 17 01:49:14 -13.664669 0.000246 LBFGSLineSearch: 18 01:49:14 -13.664669 0.000283 LBFGSLineSearch: 19 01:49:15 -13.664669 0.000005 Minimization converged after 19 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:22 -7.534832 0.437846 LBFGSLineSearch: 1 01:49:22 -7.583515 0.245364 LBFGSLineSearch: 2 01:49:23 -7.584282 0.124787 LBFGSLineSearch: 3 01:49:24 -7.584653 0.105324 LBFGSLineSearch: 4 01:49:25 -7.585286 0.101928 LBFGSLineSearch: 5 01:49:25 -7.586013 0.077337 LBFGSLineSearch: 6 01:49:26 -7.587381 0.060124 LBFGSLineSearch: 7 01:49:26 -7.588242 0.070046 LBFGSLineSearch: 8 01:49:27 -7.588786 0.035732 LBFGSLineSearch: 9 01:49:27 -7.588880 0.023276 LBFGSLineSearch: 10 01:49:28 -7.588925 0.015309 LBFGSLineSearch: 11 01:49:29 -7.588984 0.013530 LBFGSLineSearch: 12 01:49:29 -7.589003 0.007783 LBFGSLineSearch: 13 01:49:31 -7.589008 0.002760 LBFGSLineSearch: 14 01:49:31 -7.589009 0.002691 LBFGSLineSearch: 15 01:49:32 -7.589012 0.000724 LBFGSLineSearch: 16 01:49:32 -7.589012 0.000353 LBFGSLineSearch: 17 01:49:33 -7.589012 0.000153 LBFGSLineSearch: 18 01:49:35 -7.589012 0.000031 LBFGSLineSearch: 19 01:49:35 -7.589012 0.000000 Minimization converged after 19 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:42 -0.828557 0.482890 LBFGSLineSearch: 1 01:49:43 -0.885341 0.274572 LBFGSLineSearch: 2 01:49:43 -0.886185 0.130317 LBFGSLineSearch: 3 01:49:44 -0.886560 0.109110 LBFGSLineSearch: 4 01:49:44 -0.887299 0.102689 LBFGSLineSearch: 5 01:49:46 -0.888143 0.082033 LBFGSLineSearch: 6 01:49:47 -0.889893 0.062868 LBFGSLineSearch: 7 01:49:47 -0.890661 0.063609 LBFGSLineSearch: 8 01:49:48 -0.891158 0.042019 LBFGSLineSearch: 9 01:49:49 -0.891355 0.022698 LBFGSLineSearch: 10 01:49:50 -0.891434 0.023344 LBFGSLineSearch: 11 01:49:51 -0.891474 0.019297 LBFGSLineSearch: 12 01:49:52 -0.891550 0.011349 LBFGSLineSearch: 13 01:49:53 -0.891580 0.006407 LBFGSLineSearch: 14 01:49:54 -0.891587 0.003569 LBFGSLineSearch: 15 01:49:55 -0.891588 0.003160 LBFGSLineSearch: 16 01:49:56 -0.891591 0.003186 LBFGSLineSearch: 17 01:49:56 -0.891593 0.000219 LBFGSLineSearch: 18 01:49:57 -0.891593 0.000430 LBFGSLineSearch: 19 01:49:57 -0.891593 0.000038 LBFGSLineSearch: 20 01:49:58 -0.891593 0.000001 Minimization converged after 20 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:04 6.557145 0.532053 LBFGSLineSearch: 1 01:50:05 6.491136 0.306614 LBFGSLineSearch: 2 01:50:06 6.490190 0.136658 LBFGSLineSearch: 3 01:50:07 6.489807 0.115249 LBFGSLineSearch: 4 01:50:08 6.488950 0.112016 LBFGSLineSearch: 5 01:50:09 6.487952 0.086871 LBFGSLineSearch: 6 01:50:10 6.485738 0.065873 LBFGSLineSearch: 7 01:50:10 6.484895 0.064046 LBFGSLineSearch: 8 01:50:11 6.484425 0.036812 LBFGSLineSearch: 9 01:50:11 6.484253 0.026841 LBFGSLineSearch: 10 01:50:13 6.484178 0.026420 LBFGSLineSearch: 11 01:50:14 6.484125 0.019748 LBFGSLineSearch: 12 01:50:15 6.484032 0.012714 LBFGSLineSearch: 13 01:50:15 6.484002 0.004994 LBFGSLineSearch: 14 01:50:16 6.483996 0.003300 LBFGSLineSearch: 15 01:50:16 6.483994 0.002996 LBFGSLineSearch: 16 01:50:16 6.483992 0.003596 LBFGSLineSearch: 17 01:50:17 6.483991 0.001362 LBFGSLineSearch: 18 01:50:17 6.483991 0.000090 LBFGSLineSearch: 19 01:50:18 6.483991 0.000023 LBFGSLineSearch: 20 01:50:19 6.483991 0.000001 Minimization converged after 20 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:26 14.682949 0.585640 LBFGSLineSearch: 1 01:50:27 14.606475 0.341680 LBFGSLineSearch: 2 01:50:28 14.605395 0.156263 LBFGSLineSearch: 3 01:50:29 14.604995 0.121926 LBFGSLineSearch: 4 01:50:29 14.604013 0.121951 LBFGSLineSearch: 5 01:50:30 14.602818 0.092665 LBFGSLineSearch: 6 01:50:30 14.600108 0.073901 LBFGSLineSearch: 7 01:50:31 14.599423 0.100665 LBFGSLineSearch: 8 01:50:32 14.598972 0.067688 LBFGSLineSearch: 9 01:50:32 14.598709 0.025459 LBFGSLineSearch: 10 01:50:33 14.598622 0.026619 LBFGSLineSearch: 11 01:50:33 14.598556 0.023746 LBFGSLineSearch: 12 01:50:34 14.598434 0.013894 LBFGSLineSearch: 13 01:50:35 14.598391 0.007535 LBFGSLineSearch: 14 01:50:36 14.598387 0.004769 LBFGSLineSearch: 15 01:50:36 14.598385 0.004795 LBFGSLineSearch: 16 01:50:37 14.598382 0.005312 LBFGSLineSearch: 17 01:50:38 14.598378 0.001038 LBFGSLineSearch: 18 01:50:39 14.598378 0.000316 LBFGSLineSearch: 19 01:50:40 14.598378 0.000019 LBFGSLineSearch: 20 01:50:40 14.598378 0.000000 Minimization converged after 20 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:47 23.614976 0.644043 LBFGSLineSearch: 1 01:50:48 23.526656 0.379186 LBFGSLineSearch: 2 01:50:48 23.525415 0.178509 LBFGSLineSearch: 3 01:50:49 23.524979 0.128358 LBFGSLineSearch: 4 01:50:49 23.524008 0.134807 LBFGSLineSearch: 5 01:50:49 23.523102 0.114139 LBFGSLineSearch: 6 01:50:50 23.521821 0.117352 LBFGSLineSearch: 7 01:50:51 23.520066 0.056644 LBFGSLineSearch: 8 01:50:52 23.519818 0.037841 LBFGSLineSearch: 9 01:50:53 23.519704 0.035397 LBFGSLineSearch: 10 01:50:54 23.519616 0.028949 LBFGSLineSearch: 11 01:50:55 23.519382 0.012194 LBFGSLineSearch: 12 01:50:55 23.519368 0.006088 LBFGSLineSearch: 13 01:50:55 23.519363 0.004206 LBFGSLineSearch: 14 01:50:56 23.519360 0.002616 LBFGSLineSearch: 15 01:50:57 23.519360 0.001390 LBFGSLineSearch: 16 01:50:58 23.519359 0.000736 LBFGSLineSearch: 17 01:50:58 23.519359 0.000725 LBFGSLineSearch: 18 01:50:59 23.519359 0.000581 LBFGSLineSearch: 19 01:51:00 23.519359 0.000375 LBFGSLineSearch: 20 01:51:00 23.519359 0.000102 LBFGSLineSearch: 21 01:51:01 23.519359 0.000001 Minimization converged after 21 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:08 33.428993 0.707831 LBFGSLineSearch: 1 01:51:09 33.327269 0.418283 LBFGSLineSearch: 2 01:51:10 33.325849 0.207636 LBFGSLineSearch: 3 01:51:10 33.325365 0.134190 LBFGSLineSearch: 4 01:51:12 33.324437 0.141826 LBFGSLineSearch: 5 01:51:13 33.323475 0.117220 LBFGSLineSearch: 6 01:51:14 33.322099 0.129549 LBFGSLineSearch: 7 01:51:15 33.320567 0.058717 LBFGSLineSearch: 8 01:51:16 33.320380 0.030039 LBFGSLineSearch: 9 01:51:16 33.320300 0.028205 LBFGSLineSearch: 10 01:51:17 33.320234 0.023602 LBFGSLineSearch: 11 01:51:18 33.320101 0.015365 LBFGSLineSearch: 12 01:51:18 33.320085 0.007384 LBFGSLineSearch: 13 01:51:19 33.320075 0.007342 LBFGSLineSearch: 14 01:51:19 33.320073 0.002558 LBFGSLineSearch: 15 01:51:20 33.320073 0.001475 LBFGSLineSearch: 16 01:51:21 33.320073 0.001592 LBFGSLineSearch: 17 01:51:22 33.320072 0.000382 LBFGSLineSearch: 18 01:51:23 33.320072 0.000051 LBFGSLineSearch: 19 01:51:23 33.320072 0.000003 Minimization converged after 19 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:30 44.202662 0.777328 LBFGSLineSearch: 1 01:51:31 44.108902 0.374031 LBFGSLineSearch: 2 01:51:32 44.089937 0.702903 LBFGSLineSearch: 3 01:51:33 44.085112 0.409442 LBFGSLineSearch: 4 01:51:33 44.082756 0.159389 LBFGSLineSearch: 5 01:51:34 44.082217 0.115848 LBFGSLineSearch: 6 01:51:35 44.080430 0.164092 LBFGSLineSearch: 7 01:51:35 44.078942 0.135799 LBFGSLineSearch: 8 01:51:35 44.078558 0.055515 LBFGSLineSearch: 9 01:51:36 44.078444 0.026313 LBFGSLineSearch: 10 01:51:37 44.078387 0.027056 LBFGSLineSearch: 11 01:51:39 44.078285 0.017137 LBFGSLineSearch: 12 01:51:39 44.078262 0.012682 LBFGSLineSearch: 13 01:51:40 44.078250 0.005424 LBFGSLineSearch: 14 01:51:41 44.078246 0.004150 LBFGSLineSearch: 15 01:51:41 44.078244 0.001881 LBFGSLineSearch: 16 01:51:42 44.078244 0.001919 LBFGSLineSearch: 17 01:51:42 44.078243 0.001831 LBFGSLineSearch: 18 01:51:43 44.078243 0.000498 LBFGSLineSearch: 19 01:51:43 44.078243 0.000103 LBFGSLineSearch: 20 01:51:44 44.078243 0.000012 LBFGSLineSearch: 21 01:51:44 44.078243 0.000000 Minimization converged after 21 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:51 56.018737 0.852892 LBFGSLineSearch: 1 01:51:52 55.908079 0.383060 LBFGSLineSearch: 2 01:51:53 55.889997 0.764484 LBFGSLineSearch: 3 01:51:54 55.884466 0.475613 LBFGSLineSearch: 4 01:51:54 55.881426 0.174867 LBFGSLineSearch: 5 01:51:56 55.880977 0.153687 LBFGSLineSearch: 6 01:51:56 55.879267 0.132517 LBFGSLineSearch: 7 01:51:57 55.877458 0.114031 LBFGSLineSearch: 8 01:51:58 55.877081 0.036889 LBFGSLineSearch: 9 01:51:59 55.876973 0.023082 LBFGSLineSearch: 10 01:51:59 55.876931 0.023589 LBFGSLineSearch: 11 01:52:00 55.876858 0.021209 LBFGSLineSearch: 12 01:52:01 55.876815 0.010705 LBFGSLineSearch: 13 01:52:03 55.876801 0.007056 LBFGSLineSearch: 14 01:52:03 55.876794 0.005181 LBFGSLineSearch: 15 01:52:04 55.876792 0.003095 LBFGSLineSearch: 16 01:52:05 55.876791 0.002566 LBFGSLineSearch: 17 01:52:05 55.876790 0.001982 LBFGSLineSearch: 18 01:52:05 55.876790 0.000504 LBFGSLineSearch: 19 01:52:06 55.876790 0.000174 LBFGSLineSearch: 20 01:52:06 55.876790 0.000023 LBFGSLineSearch: 21 01:52:07 55.876790 0.000001 Minimization converged after 21 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:52:14 68.966157 0.934955 LBFGSLineSearch: 1 01:52:15 68.836082 0.386876 LBFGSLineSearch: 2 01:52:15 68.819330 0.806557 LBFGSLineSearch: 3 01:52:16 68.813269 0.534715 LBFGSLineSearch: 4 01:52:17 68.809471 0.189241 LBFGSLineSearch: 5 01:52:19 68.808906 0.149675 LBFGSLineSearch: 6 01:52:19 68.806850 0.201845 LBFGSLineSearch: 7 01:52:20 68.805636 0.112127 LBFGSLineSearch: 8 01:52:21 68.804960 0.059158 LBFGSLineSearch: 9 01:52:22 68.804866 0.022708 LBFGSLineSearch: 10 01:52:23 68.804829 0.024596 LBFGSLineSearch: 11 01:52:23 68.804776 0.038681 LBFGSLineSearch: 12 01:52:24 68.804712 0.011311 LBFGSLineSearch: 13 01:52:25 68.804699 0.009322 LBFGSLineSearch: 14 01:52:26 68.804693 0.003161 LBFGSLineSearch: 15 01:52:27 68.804691 0.003750 LBFGSLineSearch: 16 01:52:27 68.804690 0.001072 LBFGSLineSearch: 17 01:52:28 68.804690 0.000175 LBFGSLineSearch: 18 01:52:29 68.804690 0.000024 LBFGSLineSearch: 19 01:52:30 68.804690 0.000001 Minimization converged after 19 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:52:36 83.140728 1.024003 LBFGSLineSearch: 1 01:52:37 82.988493 0.393966 LBFGSLineSearch: 2 01:52:38 82.973462 0.824504 LBFGSLineSearch: 3 01:52:39 82.967142 0.577018 LBFGSLineSearch: 4 01:52:39 82.962582 0.201738 LBFGSLineSearch: 5 01:52:40 82.961962 0.162990 LBFGSLineSearch: 6 01:52:41 82.959907 0.182282 LBFGSLineSearch: 7 01:52:42 82.958553 0.111932 LBFGSLineSearch: 8 01:52:42 82.957956 0.048565 LBFGSLineSearch: 9 01:52:43 82.957845 0.022342 LBFGSLineSearch: 10 01:52:45 82.957811 0.023598 LBFGSLineSearch: 11 01:52:45 82.957753 0.031021 LBFGSLineSearch: 12 01:52:46 82.957704 0.010262 LBFGSLineSearch: 13 01:52:47 82.957690 0.004548 LBFGSLineSearch: 14 01:52:48 82.957688 0.003570 LBFGSLineSearch: 15 01:52:49 82.957685 0.001554 LBFGSLineSearch: 16 01:52:50 82.957685 0.000216 LBFGSLineSearch: 17 01:52:52 82.957685 0.000013 LBFGSLineSearch: 18 01:52:53 82.957685 0.000002 Minimization converged after 18 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:53:00 98.645686 1.120572 LBFGSLineSearch: 1 01:53:01 98.468339 0.453515 LBFGSLineSearch: 2 01:53:01 98.455280 0.813281 LBFGSLineSearch: 3 01:53:01 98.449068 0.591099 LBFGSLineSearch: 4 01:53:03 98.443856 0.211964 LBFGSLineSearch: 5 01:53:03 98.443153 0.173631 LBFGSLineSearch: 6 01:53:04 98.441316 0.144511 LBFGSLineSearch: 7 01:53:04 98.439739 0.099089 LBFGSLineSearch: 8 01:53:05 98.439169 0.038417 LBFGSLineSearch: 9 01:53:06 98.439038 0.025743 LBFGSLineSearch: 10 01:53:06 98.439001 0.023054 LBFGSLineSearch: 11 01:53:07 98.438956 0.022872 LBFGSLineSearch: 12 01:53:08 98.438911 0.007585 LBFGSLineSearch: 13 01:53:09 98.438899 0.004569 LBFGSLineSearch: 14 01:53:10 98.438898 0.004195 LBFGSLineSearch: 15 01:53:10 98.438896 0.004168 LBFGSLineSearch: 16 01:53:11 98.438894 0.000312 LBFGSLineSearch: 17 01:53:12 98.438894 0.000036 LBFGSLineSearch: 18 01:53:12 98.438894 0.000002 Minimization converged after 18 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:53:19 115.592296 1.225243 LBFGSLineSearch: 1 01:53:20 115.386714 0.519085 LBFGSLineSearch: 2 01:53:21 115.375719 0.770986 LBFGSLineSearch: 3 01:53:21 115.370003 0.567112 LBFGSLineSearch: 4 01:53:21 115.364402 0.219693 LBFGSLineSearch: 5 01:53:23 115.363592 0.181519 LBFGSLineSearch: 6 01:53:25 115.362129 0.138034 LBFGSLineSearch: 7 01:53:26 115.360358 0.071807 LBFGSLineSearch: 8 01:53:26 115.359705 0.043648 LBFGSLineSearch: 9 01:53:27 115.359560 0.028516 LBFGSLineSearch: 10 01:53:28 115.359518 0.023102 LBFGSLineSearch: 11 01:53:29 115.359481 0.016677 LBFGSLineSearch: 12 01:53:30 115.359443 0.006507 LBFGSLineSearch: 13 01:53:31 115.359436 0.006169 LBFGSLineSearch: 14 01:53:31 115.359434 0.004095 LBFGSLineSearch: 15 01:53:32 115.359432 0.003908 LBFGSLineSearch: 16 01:53:33 115.359430 0.000160 LBFGSLineSearch: 17 01:53:34 115.359430 0.000011 LBFGSLineSearch: 18 01:53:35 115.359430 0.000000 Minimization converged after 18 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:53:41 134.100481 1.338647 LBFGSLineSearch: 1 01:53:41 133.863442 0.590189 LBFGSLineSearch: 2 01:53:43 133.854435 0.731757 LBFGSLineSearch: 3 01:53:45 133.849530 0.499898 LBFGSLineSearch: 4 01:53:46 133.843974 0.242576 LBFGSLineSearch: 5 01:53:46 133.843037 0.186774 LBFGSLineSearch: 6 01:53:47 133.842079 0.175774 LBFGSLineSearch: 7 01:53:48 133.840186 0.094969 LBFGSLineSearch: 8 01:53:48 133.839352 0.061747 LBFGSLineSearch: 9 01:53:49 133.839168 0.032338 LBFGSLineSearch: 10 01:53:50 133.839108 0.022517 LBFGSLineSearch: 11 01:53:51 133.839076 0.017129 LBFGSLineSearch: 12 01:53:53 133.839045 0.009574 LBFGSLineSearch: 13 01:53:53 133.839040 0.004376 LBFGSLineSearch: 14 01:53:54 133.839037 0.002718 LBFGSLineSearch: 15 01:53:54 133.839036 0.002423 LBFGSLineSearch: 16 01:53:55 133.839036 0.001718 LBFGSLineSearch: 17 01:53:56 133.839035 0.000276 LBFGSLineSearch: 18 01:53:56 133.839035 0.000008 Minimization converged after 18 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:54:04 154.299463 1.461462 LBFGSLineSearch: 1 01:54:04 154.027755 0.665842 LBFGSLineSearch: 2 01:54:05 154.020495 0.718206 LBFGSLineSearch: 3 01:54:06 154.016563 0.392905 LBFGSLineSearch: 4 01:54:06 154.011604 0.275089 LBFGSLineSearch: 5 01:54:08 154.010543 0.189115 LBFGSLineSearch: 6 01:54:08 154.009678 0.191733 LBFGSLineSearch: 7 01:54:10 154.007647 0.147345 LBFGSLineSearch: 8 01:54:10 154.007081 0.082012 LBFGSLineSearch: 9 01:54:11 154.006825 0.031921 LBFGSLineSearch: 10 01:54:12 154.006793 0.024892 LBFGSLineSearch: 11 01:54:12 154.006753 0.025530 LBFGSLineSearch: 12 01:54:13 154.006737 0.012436 LBFGSLineSearch: 13 01:54:14 154.006727 0.005439 LBFGSLineSearch: 14 01:54:15 154.006726 0.002924 LBFGSLineSearch: 15 01:54:16 154.006725 0.000281 LBFGSLineSearch: 16 01:54:18 154.006725 0.000113 LBFGSLineSearch: 17 01:54:19 154.006725 0.000142 LBFGSLineSearch: 18 01:54:22 154.006725 0.000006 Minimization converged after 18 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:54:28 176.328445 1.594415 LBFGSLineSearch: 1 01:54:28 176.019021 0.745041 LBFGSLineSearch: 2 01:54:30 176.013134 0.706402 LBFGSLineSearch: 3 01:54:31 176.010117 0.310378 LBFGSLineSearch: 4 01:54:33 176.006253 0.290248 LBFGSLineSearch: 5 01:54:35 176.005104 0.187278 LBFGSLineSearch: 6 01:54:36 176.004472 0.215255 LBFGSLineSearch: 7 01:54:38 176.002652 0.133806 LBFGSLineSearch: 8 01:54:38 176.001938 0.109106 LBFGSLineSearch: 9 01:54:38 176.001555 0.032924 LBFGSLineSearch: 10 01:54:39 176.001515 0.029292 LBFGSLineSearch: 11 01:54:40 176.001460 0.022198 LBFGSLineSearch: 12 01:54:41 176.001436 0.012620 LBFGSLineSearch: 13 01:54:42 176.001425 0.004897 LBFGSLineSearch: 14 01:54:43 176.001422 0.003444 LBFGSLineSearch: 15 01:54:44 176.001421 0.003050 LBFGSLineSearch: 16 01:54:45 176.001420 0.003441 LBFGSLineSearch: 17 01:54:46 176.001419 0.000279 LBFGSLineSearch: 18 01:54:47 176.001419 0.000008 Minimization converged after 18 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:54:53 200.337131 1.738266 LBFGSLineSearch: 1 01:54:54 199.987309 0.826533 LBFGSLineSearch: 2 01:54:55 199.982323 0.710100 LBFGSLineSearch: 3 01:54:55 199.979956 0.282476 LBFGSLineSearch: 4 01:54:56 199.977314 0.277066 LBFGSLineSearch: 5 01:54:57 199.976176 0.178305 LBFGSLineSearch: 6 01:54:58 199.975362 0.213878 LBFGSLineSearch: 7 01:54:59 199.973880 0.195383 LBFGSLineSearch: 8 01:54:59 199.972973 0.099961 LBFGSLineSearch: 9 01:55:00 199.972714 0.042081 LBFGSLineSearch: 10 01:55:00 199.972651 0.035321 LBFGSLineSearch: 11 01:55:01 199.972570 0.028115 LBFGSLineSearch: 12 01:55:01 199.972523 0.014881 LBFGSLineSearch: 13 01:55:02 199.972501 0.007640 LBFGSLineSearch: 14 01:55:02 199.972494 0.006108 LBFGSLineSearch: 15 01:55:03 199.972491 0.006424 LBFGSLineSearch: 16 01:55:03 199.972487 0.004867 LBFGSLineSearch: 17 01:55:04 199.972483 0.000658 LBFGSLineSearch: 18 01:55:04 199.972483 0.000101 LBFGSLineSearch: 19 01:55:05 199.972483 0.000005 Minimization converged after 19 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:11 226.486260 1.893841 LBFGSLineSearch: 1 01:55:12 226.094022 0.908828 LBFGSLineSearch: 2 01:55:13 226.089359 0.745282 LBFGSLineSearch: 3 01:55:15 226.087226 0.287016 LBFGSLineSearch: 4 01:55:16 226.085252 0.248273 LBFGSLineSearch: 5 01:55:17 226.084221 0.163993 LBFGSLineSearch: 6 01:55:17 226.083304 0.199666 LBFGSLineSearch: 7 01:55:19 226.082274 0.137708 LBFGSLineSearch: 8 01:55:20 226.080848 0.079214 LBFGSLineSearch: 9 01:55:21 226.080698 0.060053 LBFGSLineSearch: 10 01:55:22 226.080551 0.030159 LBFGSLineSearch: 11 01:55:23 226.080449 0.022817 LBFGSLineSearch: 12 01:55:24 226.080350 0.016627 LBFGSLineSearch: 13 01:55:24 226.080322 0.010274 LBFGSLineSearch: 14 01:55:24 226.080311 0.010107 LBFGSLineSearch: 15 01:55:24 226.080304 0.007125 LBFGSLineSearch: 16 01:55:25 226.080296 0.002890 LBFGSLineSearch: 17 01:55:25 226.080295 0.000374 LBFGSLineSearch: 18 01:55:26 226.080295 0.000010 LBFGSLineSearch: 19 01:55:26 226.080295 0.000000 Minimization converged after 19 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:33 254.948185 2.061992 LBFGSLineSearch: 1 01:55:34 254.511617 0.955224 LBFGSLineSearch: 2 01:55:35 254.506785 0.813849 LBFGSLineSearch: 3 01:55:36 254.504476 0.310574 LBFGSLineSearch: 4 01:55:36 254.502307 0.248008 LBFGSLineSearch: 5 01:55:37 254.501278 0.165770 LBFGSLineSearch: 6 01:55:38 254.500367 0.189355 LBFGSLineSearch: 7 01:55:39 254.499404 0.139406 LBFGSLineSearch: 8 01:55:40 254.497676 0.072723 LBFGSLineSearch: 9 01:55:41 254.497508 0.078172 LBFGSLineSearch: 10 01:55:41 254.497216 0.068146 LBFGSLineSearch: 11 01:55:41 254.497054 0.044548 LBFGSLineSearch: 12 01:55:42 254.496931 0.019415 LBFGSLineSearch: 13 01:55:42 254.496890 0.014497 LBFGSLineSearch: 14 01:55:43 254.496880 0.009758 LBFGSLineSearch: 15 01:55:43 254.496866 0.007603 LBFGSLineSearch: 16 01:55:44 254.496865 0.002207 LBFGSLineSearch: 17 01:55:44 254.496865 0.000212 LBFGSLineSearch: 18 01:55:44 254.496865 0.000001 Minimization converged after 18 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:51 285.907716 2.243632 LBFGSLineSearch: 1 01:55:52 285.423154 0.962744 LBFGSLineSearch: 2 01:55:53 285.418215 0.879608 LBFGSLineSearch: 3 01:55:55 285.415755 0.335324 LBFGSLineSearch: 4 01:55:55 285.413376 0.245292 LBFGSLineSearch: 5 01:55:56 285.412319 0.191703 LBFGSLineSearch: 6 01:55:56 285.411413 0.194926 LBFGSLineSearch: 7 01:55:57 285.410507 0.178169 LBFGSLineSearch: 8 01:55:57 285.408425 0.091031 LBFGSLineSearch: 9 01:55:58 285.408079 0.098604 LBFGSLineSearch: 10 01:55:58 285.407796 0.086424 LBFGSLineSearch: 11 01:55:58 285.407488 0.059167 LBFGSLineSearch: 12 01:55:59 285.407232 0.037418 LBFGSLineSearch: 13 01:56:00 285.407184 0.015505 LBFGSLineSearch: 14 01:56:00 285.407170 0.011387 LBFGSLineSearch: 15 01:56:01 285.407162 0.007129 LBFGSLineSearch: 16 01:56:02 285.407154 0.002389 LBFGSLineSearch: 17 01:56:02 285.407154 0.000195 LBFGSLineSearch: 18 01:56:03 285.407154 0.000003 Minimization converged after 18 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:09 319.564637 2.439822 LBFGSLineSearch: 1 01:56:10 319.028401 0.956352 LBFGSLineSearch: 2 01:56:11 319.023431 0.942921 LBFGSLineSearch: 3 01:56:12 319.020860 0.357384 LBFGSLineSearch: 4 01:56:13 319.018297 0.262657 LBFGSLineSearch: 5 01:56:14 319.017163 0.228161 LBFGSLineSearch: 6 01:56:15 319.016294 0.200643 LBFGSLineSearch: 7 01:56:15 319.015480 0.235830 LBFGSLineSearch: 8 01:56:16 319.012983 0.118110 LBFGSLineSearch: 9 01:56:17 319.012234 0.120589 LBFGSLineSearch: 10 01:56:18 319.011923 0.101668 LBFGSLineSearch: 11 01:56:18 319.011516 0.076010 LBFGSLineSearch: 12 01:56:19 319.011111 0.034677 LBFGSLineSearch: 13 01:56:19 319.011072 0.016008 LBFGSLineSearch: 14 01:56:20 319.011057 0.009214 LBFGSLineSearch: 15 01:56:21 319.011053 0.005796 LBFGSLineSearch: 16 01:56:22 319.011048 0.001535 LBFGSLineSearch: 17 01:56:22 319.011048 0.000142 LBFGSLineSearch: 18 01:56:23 319.011048 0.000001 Minimization converged after 18 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:29 356.135599 2.651754 LBFGSLineSearch: 1 01:56:30 355.543979 0.962624 LBFGSLineSearch: 2 01:56:30 355.539045 1.000647 LBFGSLineSearch: 3 01:56:31 355.536415 0.375211 LBFGSLineSearch: 4 01:56:32 355.533755 0.298428 LBFGSLineSearch: 5 01:56:33 355.532485 0.256355 LBFGSLineSearch: 6 01:56:33 355.531720 0.207566 LBFGSLineSearch: 7 01:56:34 355.530919 0.185764 LBFGSLineSearch: 8 01:56:35 355.528161 0.142310 LBFGSLineSearch: 9 01:56:35 355.526896 0.142725 LBFGSLineSearch: 10 01:56:36 355.526444 0.109196 LBFGSLineSearch: 11 01:56:36 355.526082 0.087343 LBFGSLineSearch: 12 01:56:37 355.525581 0.023286 LBFGSLineSearch: 13 01:56:39 355.525525 0.023859 LBFGSLineSearch: 14 01:56:40 355.525515 0.005847 LBFGSLineSearch: 15 01:56:40 355.525513 0.003802 LBFGSLineSearch: 16 01:56:41 355.525512 0.002396 LBFGSLineSearch: 17 01:56:42 355.525512 0.000360 LBFGSLineSearch: 18 01:56:43 355.525512 0.000059 LBFGSLineSearch: 19 01:56:43 355.525512 0.000000 Minimization converged after 19 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:50 395.857320 2.880843 LBFGSLineSearch: 1 01:56:50 395.206656 0.986085 LBFGSLineSearch: 2 01:56:51 395.201848 1.047073 LBFGSLineSearch: 3 01:56:52 395.199229 0.387696 LBFGSLineSearch: 4 01:56:53 395.196610 0.325436 LBFGSLineSearch: 5 01:56:54 395.195216 0.261214 LBFGSLineSearch: 6 01:56:54 395.194587 0.220039 LBFGSLineSearch: 7 01:56:55 395.193835 0.197628 LBFGSLineSearch: 8 01:56:56 395.190955 0.160540 LBFGSLineSearch: 9 01:56:57 395.189340 0.150681 LBFGSLineSearch: 10 01:56:57 395.188614 0.112471 LBFGSLineSearch: 11 01:56:58 395.188341 0.103006 LBFGSLineSearch: 12 01:56:59 395.187850 0.041647 LBFGSLineSearch: 13 01:57:01 395.187785 0.026663 LBFGSLineSearch: 14 01:57:02 395.187764 0.002830 LBFGSLineSearch: 15 01:57:02 395.187764 0.000927 LBFGSLineSearch: 16 01:57:03 395.187764 0.000515 LBFGSLineSearch: 17 01:57:03 395.187764 0.000370 LBFGSLineSearch: 18 01:57:04 395.187764 0.000097 LBFGSLineSearch: 19 01:57:04 395.187764 0.000012 LBFGSLineSearch: 20 01:57:05 395.187764 0.000000 Minimization converged after 20 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:11 438.989961 3.128728 LBFGSLineSearch: 1 01:57:12 438.276139 0.999541 LBFGSLineSearch: 2 01:57:13 438.271534 1.081764 LBFGSLineSearch: 3 01:57:13 438.268991 0.395790 LBFGSLineSearch: 4 01:57:14 438.266531 0.344771 LBFGSLineSearch: 5 01:57:15 438.265107 0.251119 LBFGSLineSearch: 6 01:57:15 438.264579 0.224503 LBFGSLineSearch: 7 01:57:17 438.263884 0.201112 LBFGSLineSearch: 8 01:57:17 438.261069 0.171134 LBFGSLineSearch: 9 01:57:18 438.259438 0.186279 LBFGSLineSearch: 10 01:57:18 438.258395 0.111228 LBFGSLineSearch: 11 01:57:19 438.258149 0.094406 LBFGSLineSearch: 12 01:57:20 438.257759 0.035727 LBFGSLineSearch: 13 01:57:20 438.257659 0.044251 LBFGSLineSearch: 14 01:57:21 438.257617 0.007393 LBFGSLineSearch: 15 01:57:22 438.257614 0.005321 LBFGSLineSearch: 16 01:57:22 438.257613 0.000617 LBFGSLineSearch: 17 01:57:24 438.257613 0.000219 LBFGSLineSearch: 18 01:57:24 438.257613 0.000002 Minimization converged after 18 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:31 485.818134 3.397181 LBFGSLineSearch: 1 01:57:31 485.036432 1.004034 LBFGSLineSearch: 2 01:57:33 485.032067 1.107952 LBFGSLineSearch: 3 01:57:33 485.029640 0.401355 LBFGSLineSearch: 4 01:57:34 485.027396 0.359158 LBFGSLineSearch: 5 01:57:35 485.026047 0.244345 LBFGSLineSearch: 6 01:57:36 485.025568 0.220371 LBFGSLineSearch: 7 01:57:37 485.024925 0.196890 LBFGSLineSearch: 8 01:57:37 485.022330 0.181254 LBFGSLineSearch: 9 01:57:38 485.020302 0.181405 LBFGSLineSearch: 10 01:57:39 485.019662 0.104119 LBFGSLineSearch: 11 01:57:39 485.019346 0.112364 LBFGSLineSearch: 12 01:57:40 485.018921 0.035595 LBFGSLineSearch: 13 01:57:41 485.018893 0.037598 LBFGSLineSearch: 14 01:57:42 485.018871 0.013225 LBFGSLineSearch: 15 01:57:42 485.018861 0.003132 LBFGSLineSearch: 16 01:57:43 485.018860 0.000345 LBFGSLineSearch: 17 01:57:44 485.018860 0.000002 Minimization converged after 17 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:50 536.651593 3.688053 LBFGSLineSearch: 1 01:57:51 535.796518 1.003383 LBFGSLineSearch: 2 01:57:51 535.792384 1.131397 LBFGSLineSearch: 3 01:57:53 535.790069 0.405963 LBFGSLineSearch: 4 01:57:54 535.788036 0.373078 LBFGSLineSearch: 5 01:57:54 535.786802 0.245327 LBFGSLineSearch: 6 01:57:55 535.786342 0.209633 LBFGSLineSearch: 7 01:57:57 535.785731 0.186689 LBFGSLineSearch: 8 01:57:57 535.783465 0.201238 LBFGSLineSearch: 9 01:57:59 535.781608 0.194680 LBFGSLineSearch: 10 01:58:00 535.781001 0.143047 LBFGSLineSearch: 11 01:58:00 535.780591 0.116371 LBFGSLineSearch: 12 01:58:01 535.780234 0.048760 LBFGSLineSearch: 13 01:58:02 535.780152 0.050775 LBFGSLineSearch: 14 01:58:02 535.780117 0.016003 LBFGSLineSearch: 15 01:58:03 535.780103 0.007775 LBFGSLineSearch: 16 01:58:05 535.780103 0.000181 LBFGSLineSearch: 17 01:58:07 535.780103 0.000005 Minimization converged after 17 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:14 591.825504 4.003244 LBFGSLineSearch: 1 01:58:15 590.890699 0.999607 LBFGSLineSearch: 2 01:58:16 590.886719 1.158358 LBFGSLineSearch: 3 01:58:17 590.884484 0.411283 LBFGSLineSearch: 4 01:58:18 590.882610 0.390831 LBFGSLineSearch: 5 01:58:18 590.881472 0.256014 LBFGSLineSearch: 6 01:58:19 590.881014 0.195684 LBFGSLineSearch: 7 01:58:19 590.880407 0.172515 LBFGSLineSearch: 8 01:58:20 590.878559 0.226884 LBFGSLineSearch: 9 01:58:21 590.876909 0.179008 LBFGSLineSearch: 10 01:58:21 590.876308 0.183179 LBFGSLineSearch: 11 01:58:22 590.875811 0.115411 LBFGSLineSearch: 12 01:58:23 590.875532 0.062536 LBFGSLineSearch: 13 01:58:24 590.875441 0.060581 LBFGSLineSearch: 14 01:58:24 590.875307 0.036567 LBFGSLineSearch: 15 01:58:26 590.875275 0.013430 LBFGSLineSearch: 16 01:58:26 590.875269 0.007612 LBFGSLineSearch: 17 01:58:27 590.875267 0.002446 LBFGSLineSearch: 18 01:58:28 590.875267 0.000695 LBFGSLineSearch: 19 01:58:29 590.875267 0.000051 LBFGSLineSearch: 20 01:58:29 590.875267 0.000000 Minimization converged after 20 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:37 651.700947 4.344692 LBFGSLineSearch: 1 01:58:37 650.679110 0.999207 LBFGSLineSearch: 2 01:58:38 650.675169 1.200942 LBFGSLineSearch: 3 01:58:38 650.672940 0.421001 LBFGSLineSearch: 4 01:58:39 650.671145 0.416610 LBFGSLineSearch: 5 01:58:39 650.670039 0.279244 LBFGSLineSearch: 6 01:58:40 650.669576 0.212115 LBFGSLineSearch: 7 01:58:40 650.668939 0.182883 LBFGSLineSearch: 8 01:58:40 650.667650 0.285822 LBFGSLineSearch: 9 01:58:41 650.666043 0.194894 LBFGSLineSearch: 10 01:58:41 650.665196 0.129211 LBFGSLineSearch: 11 01:58:42 650.664813 0.081017 LBFGSLineSearch: 12 01:58:42 650.664593 0.068338 LBFGSLineSearch: 13 01:58:43 650.664366 0.071086 LBFGSLineSearch: 14 01:58:44 650.664242 0.028895 LBFGSLineSearch: 15 01:58:45 650.664225 0.010007 LBFGSLineSearch: 16 01:58:45 650.664222 0.005266 LBFGSLineSearch: 17 01:58:46 650.664221 0.001146 LBFGSLineSearch: 18 01:58:48 650.664221 0.000193 LBFGSLineSearch: 19 01:58:49 650.664221 0.000005 Minimization converged after 19 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:56 716.665666 4.714394 LBFGSLineSearch: 1 01:58:58 715.548494 1.003835 LBFGSLineSearch: 2 01:58:58 715.544422 1.264147 LBFGSLineSearch: 3 01:58:59 715.542117 0.492160 LBFGSLineSearch: 4 01:59:00 715.540307 0.456000 LBFGSLineSearch: 5 01:59:01 715.539154 0.309398 LBFGSLineSearch: 6 01:59:02 715.538671 0.247613 LBFGSLineSearch: 7 01:59:02 715.537965 0.207549 LBFGSLineSearch: 8 01:59:03 715.536736 0.192663 LBFGSLineSearch: 9 01:59:03 715.535433 0.163271 LBFGSLineSearch: 10 01:59:04 715.534558 0.131816 LBFGSLineSearch: 11 01:59:04 715.534171 0.097330 LBFGSLineSearch: 12 01:59:05 715.534035 0.100872 LBFGSLineSearch: 13 01:59:05 715.533709 0.072741 LBFGSLineSearch: 14 01:59:06 715.533565 0.026475 LBFGSLineSearch: 15 01:59:07 715.533547 0.006041 LBFGSLineSearch: 16 01:59:07 715.533545 0.002035 LBFGSLineSearch: 17 01:59:08 715.533545 0.000254 LBFGSLineSearch: 18 01:59:09 715.533545 0.000000 Minimization converged after 18 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:15 787.135008 5.114390 LBFGSLineSearch: 1 01:59:16 785.913091 1.102257 LBFGSLineSearch: 2 01:59:17 785.908662 1.351899 LBFGSLineSearch: 3 01:59:17 785.906199 0.614316 LBFGSLineSearch: 4 01:59:17 785.904268 0.515409 LBFGSLineSearch: 5 01:59:18 785.902976 0.354374 LBFGSLineSearch: 6 01:59:19 785.902457 0.294689 LBFGSLineSearch: 7 01:59:20 785.901636 0.241751 LBFGSLineSearch: 8 01:59:20 785.900524 0.186294 LBFGSLineSearch: 9 01:59:21 785.899316 0.159538 LBFGSLineSearch: 10 01:59:22 785.898385 0.144245 LBFGSLineSearch: 11 01:59:22 785.898014 0.112731 LBFGSLineSearch: 12 01:59:23 785.897904 0.072727 LBFGSLineSearch: 13 01:59:24 785.897559 0.065915 LBFGSLineSearch: 14 01:59:25 785.897382 0.024719 LBFGSLineSearch: 15 01:59:25 785.897356 0.002686 LBFGSLineSearch: 16 01:59:25 785.897356 0.000627 LBFGSLineSearch: 17 01:59:26 785.897356 0.000079 LBFGSLineSearch: 18 01:59:26 785.897356 0.000000 Minimization converged after 18 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:33 863.552684 5.546809 LBFGSLineSearch: 1 01:59:33 862.215393 1.241564 LBFGSLineSearch: 2 01:59:34 862.210319 1.464930 LBFGSLineSearch: 3 01:59:34 862.207624 0.788643 LBFGSLineSearch: 4 01:59:35 862.205446 0.601520 LBFGSLineSearch: 5 01:59:35 862.203912 0.420355 LBFGSLineSearch: 6 01:59:35 862.203322 0.352486 LBFGSLineSearch: 7 01:59:36 862.202335 0.286377 LBFGSLineSearch: 8 01:59:36 862.201240 0.192111 LBFGSLineSearch: 9 01:59:37 862.200055 0.185760 LBFGSLineSearch: 10 01:59:38 862.199048 0.186617 LBFGSLineSearch: 11 01:59:38 862.198680 0.118496 LBFGSLineSearch: 12 01:59:39 862.198591 0.084512 LBFGSLineSearch: 13 01:59:40 862.198230 0.122938 LBFGSLineSearch: 14 01:59:40 862.198054 0.054917 LBFGSLineSearch: 15 01:59:41 862.198015 0.000863 LBFGSLineSearch: 16 01:59:41 862.198015 0.000254 LBFGSLineSearch: 17 01:59:41 862.198015 0.000004 Minimization converged after 17 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:48 946.391295 6.013806 LBFGSLineSearch: 1 01:59:48 944.926644 1.413547 LBFGSLineSearch: 2 01:59:48 944.920546 1.598835 LBFGSLineSearch: 3 01:59:49 944.917572 1.029625 LBFGSLineSearch: 4 01:59:50 944.914992 0.720896 LBFGSLineSearch: 5 01:59:51 944.913093 0.528856 LBFGSLineSearch: 6 01:59:51 944.912346 0.421412 LBFGSLineSearch: 7 01:59:52 944.911148 0.345146 LBFGSLineSearch: 8 01:59:53 944.909978 0.219341 LBFGSLineSearch: 9 01:59:55 944.908742 0.218949 LBFGSLineSearch: 10 01:59:56 944.907618 0.251104 LBFGSLineSearch: 11 01:59:56 944.907233 0.155256 LBFGSLineSearch: 12 01:59:57 944.907155 0.121940 LBFGSLineSearch: 13 01:59:57 944.906826 0.196200 LBFGSLineSearch: 14 01:59:58 944.906583 0.022888 LBFGSLineSearch: 15 01:59:59 944.906580 0.004209 LBFGSLineSearch: 16 02:00:00 944.906580 0.002670 LBFGSLineSearch: 17 02:00:01 944.906580 0.000618 LBFGSLineSearch: 18 02:00:02 944.906580 0.000010 LBFGSLineSearch: 19 02:00:04 944.906580 0.000000 Minimization converged after 19 steps. Pressure: 3250.9973544308687 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:11 1036.152421 6.517560 LBFGSLineSearch: 1 02:00:11 1034.845456 2.922756 LBFGSLineSearch: 2 02:00:12 1034.774224 6.507955 LBFGSLineSearch: 3 02:00:12 1034.723856 6.627416 LBFGSLineSearch: 4 02:00:13 1034.628367 3.829294 LBFGSLineSearch: 5 02:00:13 1034.564170 3.499025 LBFGSLineSearch: 6 02:00:13 1034.543452 3.220826 LBFGSLineSearch: 7 02:00:14 1034.533702 1.996670 LBFGSLineSearch: 8 02:00:14 1034.528616 1.306002 LBFGSLineSearch: 9 02:00:15 1034.526323 0.835293 LBFGSLineSearch: 10 02:00:16 1034.524807 0.307928 LBFGSLineSearch: 11 02:00:16 1034.524254 0.175608 LBFGSLineSearch: 12 02:00:18 1034.523754 0.362892 LBFGSLineSearch: 13 02:00:18 1034.523494 0.316826 LBFGSLineSearch: 14 02:00:19 1034.523085 0.062094 LBFGSLineSearch: 15 02:00:20 1034.522950 0.046748 LBFGSLineSearch: 16 02:00:20 1034.522854 0.064732 LBFGSLineSearch: 17 02:00:21 1034.522820 0.029603 LBFGSLineSearch: 18 02:00:21 1034.522816 0.004705 LBFGSLineSearch: 19 02:00:22 1034.522816 0.000543 LBFGSLineSearch: 20 02:00:23 1034.522816 0.000292 LBFGSLineSearch: 21 02:00:23 1034.522816 0.000011 LBFGSLineSearch: 22 02:00:24 1034.522816 0.000000 Minimization converged after 22 steps. Pressure: 3649.1211495028265 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:30 1133.366066 7.060232 LBFGSLineSearch: 1 02:00:31 1131.874736 2.878312 LBFGSLineSearch: 2 02:00:31 1131.816381 5.843181 LBFGSLineSearch: 3 02:00:32 1131.780375 6.573844 LBFGSLineSearch: 4 02:00:33 1131.698988 4.054576 LBFGSLineSearch: 5 02:00:34 1131.631101 3.964311 LBFGSLineSearch: 6 02:00:34 1131.595474 3.205398 LBFGSLineSearch: 7 02:00:35 1131.588617 2.260554 LBFGSLineSearch: 8 02:00:36 1131.581494 1.432875 LBFGSLineSearch: 9 02:00:37 1131.578519 1.037177 LBFGSLineSearch: 10 02:00:38 1131.576787 0.565502 LBFGSLineSearch: 11 02:00:40 1131.576131 0.261587 LBFGSLineSearch: 12 02:00:41 1131.575466 0.305368 LBFGSLineSearch: 13 02:00:41 1131.575193 0.342641 LBFGSLineSearch: 14 02:00:42 1131.574853 0.091527 LBFGSLineSearch: 15 02:00:43 1131.574713 0.045744 LBFGSLineSearch: 16 02:00:43 1131.574640 0.070997 LBFGSLineSearch: 17 02:00:44 1131.574599 0.036834 LBFGSLineSearch: 18 02:00:44 1131.574595 0.007256 LBFGSLineSearch: 19 02:00:45 1131.574595 0.000573 LBFGSLineSearch: 20 02:00:46 1131.574595 0.000348 LBFGSLineSearch: 21 02:00:47 1131.574595 0.000014 LBFGSLineSearch: 22 02:00:47 1131.574595 0.000000 Minimization converged after 22 steps. Pressure: 4095.9999999999973 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:56 1238.589286 7.643906 LBFGSLineSearch: 1 02:00:57 1236.892571 2.822072 LBFGSLineSearch: 2 02:00:58 1236.844528 4.780580 LBFGSLineSearch: 3 02:00:59 1236.813490 4.485910 LBFGSLineSearch: 4 02:00:59 1236.750024 3.932047 LBFGSLineSearch: 5 02:01:00 1236.686927 2.557164 LBFGSLineSearch: 6 02:01:01 1236.635635 1.525400 LBFGSLineSearch: 7 02:01:01 1236.624223 0.708391 LBFGSLineSearch: 8 02:01:02 1236.622499 0.882459 LBFGSLineSearch: 9 02:01:02 1236.620113 0.563044 LBFGSLineSearch: 10 02:01:03 1236.618520 0.390342 LBFGSLineSearch: 11 02:01:04 1236.617975 0.235217 LBFGSLineSearch: 12 02:01:05 1236.617199 0.173414 LBFGSLineSearch: 13 02:01:06 1236.616765 0.178902 LBFGSLineSearch: 14 02:01:07 1236.616576 0.049134 LBFGSLineSearch: 15 02:01:07 1236.616482 0.041242 LBFGSLineSearch: 16 02:01:08 1236.616419 0.046802 LBFGSLineSearch: 17 02:01:08 1236.616398 0.018942 LBFGSLineSearch: 18 02:01:09 1236.616396 0.002895 LBFGSLineSearch: 19 02:01:10 1236.616396 0.000397 LBFGSLineSearch: 20 02:01:10 1236.616396 0.000153 LBFGSLineSearch: 21 02:01:11 1236.616396 0.000004 Minimization converged after 21 steps. Pressure: 4597.60454987519 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:16 1352.403574 8.270515 LBFGSLineSearch: 1 02:01:17 1350.479091 2.743149 LBFGSLineSearch: 2 02:01:17 1350.438187 3.852076 LBFGSLineSearch: 3 02:01:18 1350.414419 4.044172 LBFGSLineSearch: 4 02:01:18 1350.367679 3.554811 LBFGSLineSearch: 5 02:01:19 1350.315032 2.793407 LBFGSLineSearch: 6 02:01:20 1350.264576 3.377695 LBFGSLineSearch: 7 02:01:21 1350.251200 2.449540 LBFGSLineSearch: 8 02:01:21 1350.237004 1.061768 LBFGSLineSearch: 9 02:01:22 1350.231481 1.032071 LBFGSLineSearch: 10 02:01:22 1350.228967 0.744754 LBFGSLineSearch: 11 02:01:23 1350.228232 0.355122 LBFGSLineSearch: 12 02:01:23 1350.227341 0.194776 LBFGSLineSearch: 13 02:01:24 1350.226824 0.220432 LBFGSLineSearch: 14 02:01:24 1350.226665 0.043011 LBFGSLineSearch: 15 02:01:25 1350.226604 0.037232 LBFGSLineSearch: 16 02:01:25 1350.226564 0.050401 LBFGSLineSearch: 17 02:01:26 1350.226546 0.024210 LBFGSLineSearch: 18 02:01:27 1350.226544 0.003787 LBFGSLineSearch: 19 02:01:28 1350.226544 0.000318 LBFGSLineSearch: 20 02:01:29 1350.226544 0.000171 LBFGSLineSearch: 21 02:01:29 1350.226544 0.000004 Minimization converged after 21 steps. Pressure: 5160.636620369401 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:35 1475.410469 8.941712 LBFGSLineSearch: 1 02:01:36 1473.234501 2.633151 LBFGSLineSearch: 2 02:01:36 1473.196556 3.408201 LBFGSLineSearch: 3 02:01:37 1473.176634 3.779556 LBFGSLineSearch: 4 02:01:38 1473.142828 3.669345 LBFGSLineSearch: 5 02:01:39 1473.103042 2.804983 LBFGSLineSearch: 6 02:01:40 1473.067224 3.657552 LBFGSLineSearch: 7 02:01:42 1473.036627 2.267150 LBFGSLineSearch: 8 02:01:43 1473.017502 1.034501 LBFGSLineSearch: 9 02:01:43 1473.009041 0.891748 LBFGSLineSearch: 10 02:01:44 1473.005203 0.614507 LBFGSLineSearch: 11 02:01:45 1473.004186 0.302456 LBFGSLineSearch: 12 02:01:45 1473.003372 0.214885 LBFGSLineSearch: 13 02:01:46 1473.002719 0.149106 LBFGSLineSearch: 14 02:01:47 1473.002635 0.025959 LBFGSLineSearch: 15 02:01:48 1473.002606 0.043568 LBFGSLineSearch: 16 02:01:48 1473.002586 0.006322 LBFGSLineSearch: 17 02:01:49 1473.002585 0.001949 LBFGSLineSearch: 18 02:01:49 1473.002585 0.000014 LBFGSLineSearch: 19 02:01:50 1473.002585 0.000000 Minimization converged after 19 steps. Pressure: 5792.618751480189 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:56 1608.224590 9.658715 LBFGSLineSearch: 1 02:01:56 1605.772068 2.775827 Failed to get energy or crystal structure at pressure 5792.618751480189 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:57 -68.920365 0.002669 LBFGSLineSearch: 1 02:01:59 -68.920365 0.000639 LBFGSLineSearch: 2 02:02:00 -68.920365 0.000413 LBFGSLineSearch: 3 02:02:01 -68.920365 0.000178 LBFGSLineSearch: 4 02:02:01 -68.920365 0.000217 LBFGSLineSearch: 5 02:02:02 -68.920365 0.000106 LBFGSLineSearch: 6 02:02:03 -68.920365 0.000057 LBFGSLineSearch: 7 02:02:03 -68.920365 0.000045 LBFGSLineSearch: 8 02:02:04 -68.920365 0.000070 LBFGSLineSearch: 9 02:02:05 -68.920365 0.000025 LBFGSLineSearch: 10 02:02:06 -68.920365 0.000031 LBFGSLineSearch: 11 02:02:06 -68.920365 0.000010 LBFGSLineSearch: 12 02:02:06 -68.920365 0.000002 Minimization converged after 12 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:13 -69.332433 0.029434 LBFGSLineSearch: 1 02:02:15 -69.332837 0.021338 LBFGSLineSearch: 2 02:02:16 -69.332846 0.015268 LBFGSLineSearch: 3 02:02:17 -69.332875 0.008627 LBFGSLineSearch: 4 02:02:17 -69.332888 0.004790 LBFGSLineSearch: 5 02:02:18 -69.332900 0.006495 LBFGSLineSearch: 6 02:02:18 -69.332907 0.005886 LBFGSLineSearch: 7 02:02:18 -69.332912 0.003961 LBFGSLineSearch: 8 02:02:19 -69.332917 0.003292 LBFGSLineSearch: 9 02:02:20 -69.332919 0.002212 LBFGSLineSearch: 10 02:02:20 -69.332921 0.002988 LBFGSLineSearch: 11 02:02:22 -69.332922 0.000987 LBFGSLineSearch: 12 02:02:22 -69.332923 0.001135 LBFGSLineSearch: 13 02:02:23 -69.332923 0.001251 LBFGSLineSearch: 14 02:02:24 -69.332924 0.000624 LBFGSLineSearch: 15 02:02:25 -69.332924 0.000575 LBFGSLineSearch: 16 02:02:25 -69.332924 0.000436 LBFGSLineSearch: 17 02:02:26 -69.332924 0.000139 LBFGSLineSearch: 18 02:02:27 -69.332924 0.000108 LBFGSLineSearch: 19 02:02:27 -69.332924 0.000053 LBFGSLineSearch: 20 02:02:28 -69.332924 0.000000 Minimization converged after 20 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:33 -69.745976 0.029504 LBFGSLineSearch: 1 02:02:35 -69.746384 0.021354 LBFGSLineSearch: 2 02:02:36 -69.746394 0.015423 LBFGSLineSearch: 3 02:02:38 -69.746422 0.008442 LBFGSLineSearch: 4 02:02:40 -69.746436 0.004964 LBFGSLineSearch: 5 02:02:41 -69.746448 0.006549 LBFGSLineSearch: 6 02:02:42 -69.746455 0.005994 LBFGSLineSearch: 7 02:02:42 -69.746461 0.003958 LBFGSLineSearch: 8 02:02:43 -69.746465 0.003490 LBFGSLineSearch: 9 02:02:44 -69.746468 0.002106 LBFGSLineSearch: 10 02:02:44 -69.746469 0.002977 LBFGSLineSearch: 11 02:02:45 -69.746471 0.000996 LBFGSLineSearch: 12 02:02:46 -69.746472 0.001101 LBFGSLineSearch: 13 02:02:46 -69.746472 0.001245 LBFGSLineSearch: 14 02:02:47 -69.746473 0.000645 LBFGSLineSearch: 15 02:02:48 -69.746473 0.000227 LBFGSLineSearch: 16 02:02:49 -69.746473 0.000147 LBFGSLineSearch: 17 02:02:49 -69.746473 0.000157 LBFGSLineSearch: 18 02:02:50 -69.746473 0.000131 LBFGSLineSearch: 19 02:02:50 -69.746473 0.000093 LBFGSLineSearch: 20 02:02:50 -69.746473 0.000105 LBFGSLineSearch: 21 02:02:51 -69.746473 0.000060 LBFGSLineSearch: 22 02:02:51 -69.746473 0.000021 LBFGSLineSearch: 23 02:02:51 -69.746473 0.000003 Minimization converged after 23 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:58 -70.160520 0.029576 LBFGSLineSearch: 1 02:02:59 -70.160933 0.021355 LBFGSLineSearch: 2 02:02:59 -70.160943 0.015602 LBFGSLineSearch: 3 02:03:00 -70.160971 0.008261 LBFGSLineSearch: 4 02:03:01 -70.160985 0.005143 LBFGSLineSearch: 5 02:03:01 -70.160997 0.006574 LBFGSLineSearch: 6 02:03:01 -70.161005 0.006334 LBFGSLineSearch: 7 02:03:02 -70.161011 0.003979 LBFGSLineSearch: 8 02:03:03 -70.161015 0.003707 LBFGSLineSearch: 9 02:03:03 -70.161018 0.002107 LBFGSLineSearch: 10 02:03:05 -70.161019 0.002946 LBFGSLineSearch: 11 02:03:05 -70.161021 0.001005 LBFGSLineSearch: 12 02:03:06 -70.161022 0.001068 LBFGSLineSearch: 13 02:03:06 -70.161022 0.001147 LBFGSLineSearch: 14 02:03:07 -70.161022 0.001240 LBFGSLineSearch: 15 02:03:07 -70.161023 0.000552 LBFGSLineSearch: 16 02:03:08 -70.161023 0.000425 LBFGSLineSearch: 17 02:03:08 -70.161023 0.000154 LBFGSLineSearch: 18 02:03:09 -70.161023 0.000113 LBFGSLineSearch: 19 02:03:09 -70.161023 0.000148 LBFGSLineSearch: 20 02:03:09 -70.161023 0.000014 LBFGSLineSearch: 21 02:03:10 -70.161023 0.000000 Minimization converged after 21 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:17 -70.576078 0.029647 LBFGSLineSearch: 1 02:03:17 -70.576495 0.021352 LBFGSLineSearch: 2 02:03:18 -70.576505 0.014744 LBFGSLineSearch: 3 02:03:18 -70.576527 0.008757 LBFGSLineSearch: 4 02:03:18 -70.576544 0.004748 LBFGSLineSearch: 5 02:03:19 -70.576550 0.004803 LBFGSLineSearch: 6 02:03:19 -70.576557 0.006388 LBFGSLineSearch: 7 02:03:20 -70.576570 0.005781 LBFGSLineSearch: 8 02:03:20 -70.576575 0.003718 LBFGSLineSearch: 9 02:03:20 -70.576579 0.003985 LBFGSLineSearch: 10 02:03:21 -70.576582 0.001806 LBFGSLineSearch: 11 02:03:21 -70.576583 0.001837 LBFGSLineSearch: 12 02:03:22 -70.576584 0.001394 LBFGSLineSearch: 13 02:03:22 -70.576584 0.000949 LBFGSLineSearch: 14 02:03:23 -70.576585 0.001383 LBFGSLineSearch: 15 02:03:23 -70.576585 0.001082 LBFGSLineSearch: 16 02:03:24 -70.576586 0.001029 LBFGSLineSearch: 17 02:03:24 -70.576586 0.000704 LBFGSLineSearch: 18 02:03:25 -70.576586 0.000387 LBFGSLineSearch: 19 02:03:25 -70.576586 0.000318 LBFGSLineSearch: 20 02:03:26 -70.576586 0.000260 LBFGSLineSearch: 21 02:03:27 -70.576586 0.000147 LBFGSLineSearch: 22 02:03:28 -70.576586 0.000167 LBFGSLineSearch: 23 02:03:28 -70.576586 0.000126 LBFGSLineSearch: 24 02:03:29 -70.576586 0.000075 LBFGSLineSearch: 25 02:03:30 -70.576586 0.000097 LBFGSLineSearch: 26 02:03:30 -70.576586 0.000022 LBFGSLineSearch: 27 02:03:31 -70.576586 0.000001 Minimization converged after 27 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:37 -70.992660 0.029720 LBFGSLineSearch: 1 02:03:38 -70.993082 0.021356 LBFGSLineSearch: 2 02:03:39 -70.993092 0.015805 LBFGSLineSearch: 3 02:03:40 -70.993115 0.008566 LBFGSLineSearch: 4 02:03:40 -70.993131 0.004880 LBFGSLineSearch: 5 02:03:41 -70.993138 0.005006 LBFGSLineSearch: 6 02:03:42 -70.993145 0.006110 LBFGSLineSearch: 7 02:03:43 -70.993158 0.005833 LBFGSLineSearch: 8 02:03:44 -70.993164 0.003790 LBFGSLineSearch: 9 02:03:44 -70.993168 0.004182 LBFGSLineSearch: 10 02:03:45 -70.993170 0.001857 LBFGSLineSearch: 11 02:03:47 -70.993172 0.001767 LBFGSLineSearch: 12 02:03:48 -70.993173 0.001405 LBFGSLineSearch: 13 02:03:48 -70.993173 0.000952 LBFGSLineSearch: 14 02:03:49 -70.993173 0.001292 LBFGSLineSearch: 15 02:03:49 -70.993174 0.001076 LBFGSLineSearch: 16 02:03:49 -70.993174 0.001052 LBFGSLineSearch: 17 02:03:50 -70.993175 0.000913 LBFGSLineSearch: 18 02:03:50 -70.993175 0.000374 LBFGSLineSearch: 19 02:03:51 -70.993175 0.000297 LBFGSLineSearch: 20 02:03:51 -70.993175 0.000207 LBFGSLineSearch: 21 02:03:52 -70.993175 0.000179 LBFGSLineSearch: 22 02:03:53 -70.993175 0.000152 LBFGSLineSearch: 23 02:03:53 -70.993175 0.000155 LBFGSLineSearch: 24 02:03:54 -70.993175 0.000086 LBFGSLineSearch: 25 02:03:56 -70.993175 0.000089 LBFGSLineSearch: 26 02:03:57 -70.993175 0.000064 LBFGSLineSearch: 27 02:03:58 -70.993175 0.000018 LBFGSLineSearch: 28 02:03:58 -70.993175 0.000001 Minimization converged after 28 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:05 -71.410281 0.029794 LBFGSLineSearch: 1 02:04:06 -71.410708 0.021365 LBFGSLineSearch: 2 02:04:06 -71.410720 0.012465 LBFGSLineSearch: 3 02:04:07 -71.410750 0.008872 LBFGSLineSearch: 4 02:04:07 -71.410761 0.007539 LBFGSLineSearch: 5 02:04:08 -71.410765 0.006792 LBFGSLineSearch: 6 02:04:08 -71.410771 0.006559 LBFGSLineSearch: 7 02:04:09 -71.410780 0.005412 LBFGSLineSearch: 8 02:04:09 -71.410786 0.005166 LBFGSLineSearch: 9 02:04:10 -71.410789 0.004948 LBFGSLineSearch: 10 02:04:10 -71.410795 0.003326 LBFGSLineSearch: 11 02:04:10 -71.410797 0.002193 LBFGSLineSearch: 12 02:04:11 -71.410799 0.002918 LBFGSLineSearch: 13 02:04:12 -71.410800 0.001293 LBFGSLineSearch: 14 02:04:12 -71.410800 0.001271 LBFGSLineSearch: 15 02:04:13 -71.410801 0.001725 LBFGSLineSearch: 16 02:04:13 -71.410801 0.001098 LBFGSLineSearch: 17 02:04:14 -71.410802 0.000945 LBFGSLineSearch: 18 02:04:15 -71.410802 0.000472 LBFGSLineSearch: 19 02:04:15 -71.410802 0.000289 LBFGSLineSearch: 20 02:04:16 -71.410802 0.000334 LBFGSLineSearch: 21 02:04:16 -71.410802 0.000176 LBFGSLineSearch: 22 02:04:17 -71.410802 0.000091 LBFGSLineSearch: 23 02:04:18 -71.410802 0.000077 LBFGSLineSearch: 24 02:04:19 -71.410802 0.000035 LBFGSLineSearch: 25 02:04:19 -71.410802 0.000003 Minimization converged after 25 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:26 -71.828953 0.029868 LBFGSLineSearch: 1 02:04:26 -71.829384 0.021340 LBFGSLineSearch: 2 02:04:27 -71.829432 0.011351 LBFGSLineSearch: 3 02:04:27 -71.829463 0.006831 LBFGSLineSearch: 4 02:04:28 -71.829473 0.009578 LBFGSLineSearch: 5 02:04:28 -71.829489 0.006994 LBFGSLineSearch: 6 02:04:29 -71.829502 0.008329 LBFGSLineSearch: 7 02:04:29 -71.829511 0.003736 LBFGSLineSearch: 8 02:04:30 -71.829517 0.003172 LBFGSLineSearch: 9 02:04:30 -71.829518 0.002356 LBFGSLineSearch: 10 02:04:31 -71.829519 0.001504 LBFGSLineSearch: 11 02:04:31 -71.829519 0.001115 LBFGSLineSearch: 12 02:04:32 -71.829519 0.000975 LBFGSLineSearch: 13 02:04:33 -71.829520 0.001233 LBFGSLineSearch: 14 02:04:33 -71.829520 0.000999 LBFGSLineSearch: 15 02:04:35 -71.829520 0.000940 LBFGSLineSearch: 16 02:04:36 -71.829521 0.000767 LBFGSLineSearch: 17 02:04:36 -71.829521 0.000527 LBFGSLineSearch: 18 02:04:37 -71.829521 0.000490 LBFGSLineSearch: 19 02:04:37 -71.829521 0.000425 LBFGSLineSearch: 20 02:04:38 -71.829521 0.000153 LBFGSLineSearch: 21 02:04:39 -71.829521 0.000147 LBFGSLineSearch: 22 02:04:39 -71.829521 0.000166 LBFGSLineSearch: 23 02:04:40 -71.829521 0.000187 LBFGSLineSearch: 24 02:04:40 -71.829521 0.000034 LBFGSLineSearch: 25 02:04:41 -71.829521 0.000038 LBFGSLineSearch: 26 02:04:42 -71.829521 0.000026 LBFGSLineSearch: 27 02:04:42 -71.829521 0.000022 LBFGSLineSearch: 28 02:04:43 -71.829521 0.000000 Minimization converged after 28 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:50 -72.248897 0.029955 LBFGSLineSearch: 1 02:04:50 -72.249334 0.021391 LBFGSLineSearch: 2 02:04:51 -72.249414 0.015834 LBFGSLineSearch: 3 02:04:52 -72.249483 0.014303 LBFGSLineSearch: 4 02:04:53 -72.249513 0.014857 LBFGSLineSearch: 5 02:04:53 -72.249548 0.010778 LBFGSLineSearch: 6 02:04:53 -72.249572 0.007620 LBFGSLineSearch: 7 02:04:54 -72.249587 0.006736 LBFGSLineSearch: 8 02:04:54 -72.249599 0.003582 LBFGSLineSearch: 9 02:04:55 -72.249601 0.002504 LBFGSLineSearch: 10 02:04:55 -72.249602 0.001987 LBFGSLineSearch: 11 02:04:56 -72.249603 0.001777 LBFGSLineSearch: 12 02:04:57 -72.249604 0.001698 LBFGSLineSearch: 13 02:04:58 -72.249604 0.001493 LBFGSLineSearch: 14 02:04:59 -72.249604 0.001290 LBFGSLineSearch: 15 02:04:59 -72.249605 0.001155 LBFGSLineSearch: 16 02:05:00 -72.249605 0.001039 LBFGSLineSearch: 17 02:05:00 -72.249605 0.001123 LBFGSLineSearch: 18 02:05:00 -72.249605 0.000472 LBFGSLineSearch: 19 02:05:01 -72.249606 0.000476 LBFGSLineSearch: 20 02:05:02 -72.249606 0.000470 LBFGSLineSearch: 21 02:05:03 -72.249606 0.000397 LBFGSLineSearch: 22 02:05:05 -72.249606 0.000162 LBFGSLineSearch: 23 02:05:06 -72.249606 0.000107 LBFGSLineSearch: 24 02:05:06 -72.249606 0.000092 LBFGSLineSearch: 25 02:05:07 -72.249606 0.000079 LBFGSLineSearch: 26 02:05:07 -72.249606 0.000065 LBFGSLineSearch: 27 02:05:08 -72.249606 0.000069 LBFGSLineSearch: 28 02:05:09 -72.249606 0.000000 Minimization converged after 28 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:15 -72.670403 0.030057 LBFGSLineSearch: 1 02:05:16 -72.670846 0.021444 LBFGSLineSearch: 2 02:05:16 -72.670926 0.015539 LBFGSLineSearch: 3 02:05:17 -72.670999 0.014818 LBFGSLineSearch: 4 02:05:18 -72.671029 0.014886 LBFGSLineSearch: 5 02:05:19 -72.671065 0.011154 LBFGSLineSearch: 6 02:05:20 -72.671089 0.007631 LBFGSLineSearch: 7 02:05:21 -72.671104 0.006889 LBFGSLineSearch: 8 02:05:22 -72.671118 0.003066 LBFGSLineSearch: 9 02:05:22 -72.671120 0.002381 LBFGSLineSearch: 10 02:05:23 -72.671121 0.001581 LBFGSLineSearch: 11 02:05:24 -72.671123 0.001188 LBFGSLineSearch: 12 02:05:24 -72.671123 0.001157 LBFGSLineSearch: 13 02:05:26 -72.671123 0.000994 LBFGSLineSearch: 14 02:05:26 -72.671124 0.000583 LBFGSLineSearch: 15 02:05:27 -72.671124 0.000474 LBFGSLineSearch: 16 02:05:27 -72.671124 0.000517 LBFGSLineSearch: 17 02:05:28 -72.671124 0.000367 LBFGSLineSearch: 18 02:05:29 -72.671124 0.000112 LBFGSLineSearch: 19 02:05:29 -72.671124 0.000094 LBFGSLineSearch: 20 02:05:30 -72.671124 0.000077 LBFGSLineSearch: 21 02:05:30 -72.671124 0.000077 LBFGSLineSearch: 22 02:05:31 -72.671124 0.000000 Minimization converged after 22 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:39 -73.093367 0.030160 LBFGSLineSearch: 1 02:05:40 -73.093816 0.021497 LBFGSLineSearch: 2 02:05:42 -73.093895 0.015263 LBFGSLineSearch: 3 02:05:43 -73.093974 0.015334 LBFGSLineSearch: 4 02:05:44 -73.094004 0.014928 LBFGSLineSearch: 5 02:05:45 -73.094040 0.011504 LBFGSLineSearch: 6 02:05:46 -73.094065 0.007803 LBFGSLineSearch: 7 02:05:46 -73.094080 0.007046 LBFGSLineSearch: 8 02:05:47 -73.094095 0.002669 LBFGSLineSearch: 9 02:05:48 -73.094097 0.002309 LBFGSLineSearch: 10 02:05:49 -73.094098 0.001596 LBFGSLineSearch: 11 02:05:50 -73.094099 0.001175 LBFGSLineSearch: 12 02:05:50 -73.094100 0.001137 LBFGSLineSearch: 13 02:05:51 -73.094100 0.000977 LBFGSLineSearch: 14 02:05:51 -73.094100 0.000589 LBFGSLineSearch: 15 02:05:52 -73.094100 0.000460 LBFGSLineSearch: 16 02:05:53 -73.094101 0.000503 LBFGSLineSearch: 17 02:05:54 -73.094101 0.000377 LBFGSLineSearch: 18 02:05:56 -73.094101 0.000108 LBFGSLineSearch: 19 02:05:56 -73.094101 0.000090 LBFGSLineSearch: 20 02:05:57 -73.094101 0.000071 LBFGSLineSearch: 21 02:05:57 -73.094101 0.000076 LBFGSLineSearch: 22 02:05:58 -73.094101 0.000012 LBFGSLineSearch: 23 02:05:58 -73.094101 0.000000 Minimization converged after 23 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:05 -73.517816 0.030265 LBFGSLineSearch: 1 02:06:06 -73.518271 0.021551 LBFGSLineSearch: 2 02:06:06 -73.518349 0.015013 LBFGSLineSearch: 3 02:06:07 -73.518433 0.015859 LBFGSLineSearch: 4 02:06:07 -73.518463 0.014982 LBFGSLineSearch: 5 02:06:08 -73.518499 0.011835 LBFGSLineSearch: 6 02:06:08 -73.518526 0.007997 LBFGSLineSearch: 7 02:06:09 -73.518541 0.007205 LBFGSLineSearch: 8 02:06:10 -73.518557 0.002792 LBFGSLineSearch: 9 02:06:11 -73.518559 0.002165 LBFGSLineSearch: 10 02:06:12 -73.518560 0.001524 LBFGSLineSearch: 11 02:06:13 -73.518561 0.001184 LBFGSLineSearch: 12 02:06:13 -73.518561 0.001116 LBFGSLineSearch: 13 02:06:14 -73.518562 0.000966 LBFGSLineSearch: 14 02:06:15 -73.518562 0.000465 LBFGSLineSearch: 15 02:06:15 -73.518562 0.000362 LBFGSLineSearch: 16 02:06:16 -73.518562 0.000358 LBFGSLineSearch: 17 02:06:16 -73.518563 0.000542 LBFGSLineSearch: 18 02:06:17 -73.518563 0.000103 LBFGSLineSearch: 19 02:06:18 -73.518563 0.000084 LBFGSLineSearch: 20 02:06:18 -73.518563 0.000072 LBFGSLineSearch: 21 02:06:19 -73.518563 0.000003 Minimization converged after 21 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:25 -73.943776 0.030373 LBFGSLineSearch: 1 02:06:26 -73.944238 0.021623 LBFGSLineSearch: 2 02:06:27 -73.944316 0.015403 LBFGSLineSearch: 3 02:06:28 -73.944404 0.016427 LBFGSLineSearch: 4 02:06:28 -73.944435 0.015048 LBFGSLineSearch: 5 02:06:29 -73.944472 0.012155 LBFGSLineSearch: 6 02:06:30 -73.944500 0.008220 LBFGSLineSearch: 7 02:06:30 -73.944515 0.007101 LBFGSLineSearch: 8 02:06:31 -73.944532 0.002869 LBFGSLineSearch: 9 02:06:32 -73.944534 0.002361 LBFGSLineSearch: 10 02:06:33 -73.944535 0.001535 LBFGSLineSearch: 11 02:06:33 -73.944537 0.001188 LBFGSLineSearch: 12 02:06:34 -73.944537 0.001101 LBFGSLineSearch: 13 02:06:34 -73.944537 0.000923 LBFGSLineSearch: 14 02:06:35 -73.944537 0.000559 LBFGSLineSearch: 15 02:06:36 -73.944538 0.000427 LBFGSLineSearch: 16 02:06:36 -73.944538 0.000444 LBFGSLineSearch: 17 02:06:37 -73.944538 0.000358 LBFGSLineSearch: 18 02:06:37 -73.944538 0.000470 LBFGSLineSearch: 19 02:06:38 -73.944538 0.000097 LBFGSLineSearch: 20 02:06:38 -73.944538 0.000077 LBFGSLineSearch: 21 02:06:39 -73.944538 0.000067 LBFGSLineSearch: 22 02:06:40 -73.944538 0.000003 Minimization converged after 22 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:46 -74.371280 0.030482 LBFGSLineSearch: 1 02:06:47 -74.371748 0.021677 LBFGSLineSearch: 2 02:06:48 -74.371827 0.016193 LBFGSLineSearch: 3 02:06:49 -74.371920 0.016983 LBFGSLineSearch: 4 02:06:50 -74.371951 0.015136 LBFGSLineSearch: 5 02:06:51 -74.371989 0.012455 LBFGSLineSearch: 6 02:06:52 -74.372018 0.008438 LBFGSLineSearch: 7 02:06:52 -74.372033 0.007211 LBFGSLineSearch: 8 02:06:53 -74.372051 0.002939 LBFGSLineSearch: 9 02:06:54 -74.372053 0.002575 LBFGSLineSearch: 10 02:06:56 -74.372054 0.001536 LBFGSLineSearch: 11 02:06:57 -74.372056 0.001191 LBFGSLineSearch: 12 02:06:58 -74.372056 0.001090 LBFGSLineSearch: 13 02:06:59 -74.372056 0.000933 LBFGSLineSearch: 14 02:06:59 -74.372057 0.000607 LBFGSLineSearch: 15 02:07:00 -74.372057 0.000426 LBFGSLineSearch: 16 02:07:00 -74.372057 0.000398 LBFGSLineSearch: 17 02:07:01 -74.372057 0.000524 LBFGSLineSearch: 18 02:07:01 -74.372057 0.000410 LBFGSLineSearch: 19 02:07:02 -74.372057 0.000148 LBFGSLineSearch: 20 02:07:02 -74.372057 0.000093 LBFGSLineSearch: 21 02:07:03 -74.372057 0.000069 LBFGSLineSearch: 22 02:07:04 -74.372057 0.000060 LBFGSLineSearch: 23 02:07:04 -74.372057 0.000064 LBFGSLineSearch: 24 02:07:05 -74.372057 0.000018 LBFGSLineSearch: 25 02:07:06 -74.372057 0.000000 Minimization converged after 25 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:13 -74.800359 0.030593 LBFGSLineSearch: 1 02:07:14 -74.800833 0.021716 LBFGSLineSearch: 2 02:07:14 -74.800913 0.016963 LBFGSLineSearch: 3 02:07:14 -74.801011 0.017524 LBFGSLineSearch: 4 02:07:15 -74.801044 0.015234 LBFGSLineSearch: 5 02:07:15 -74.801081 0.012731 LBFGSLineSearch: 6 02:07:15 -74.801112 0.008673 LBFGSLineSearch: 7 02:07:16 -74.801128 0.007329 LBFGSLineSearch: 8 02:07:16 -74.801146 0.003023 LBFGSLineSearch: 9 02:07:16 -74.801149 0.002795 LBFGSLineSearch: 10 02:07:17 -74.801150 0.001542 LBFGSLineSearch: 11 02:07:17 -74.801152 0.001102 LBFGSLineSearch: 12 02:07:18 -74.801152 0.001003 LBFGSLineSearch: 13 02:07:18 -74.801153 0.001078 LBFGSLineSearch: 14 02:07:18 -74.801153 0.000442 LBFGSLineSearch: 15 02:07:19 -74.801153 0.000423 LBFGSLineSearch: 16 02:07:19 -74.801153 0.000941 LBFGSLineSearch: 17 02:07:19 -74.801153 0.000421 LBFGSLineSearch: 18 02:07:20 -74.801153 0.000133 LBFGSLineSearch: 19 02:07:20 -74.801153 0.000092 LBFGSLineSearch: 20 02:07:21 -74.801153 0.000069 LBFGSLineSearch: 21 02:07:21 -74.801153 0.000060 LBFGSLineSearch: 22 02:07:22 -74.801153 0.000064 LBFGSLineSearch: 23 02:07:23 -74.801153 0.000021 LBFGSLineSearch: 24 02:07:24 -74.801153 0.000000 Minimization converged after 24 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:31 -75.231049 0.030707 LBFGSLineSearch: 1 02:07:32 -75.231530 0.021771 LBFGSLineSearch: 2 02:07:32 -75.231610 0.017684 LBFGSLineSearch: 3 02:07:32 -75.231714 0.018120 LBFGSLineSearch: 4 02:07:33 -75.231747 0.015354 LBFGSLineSearch: 5 02:07:34 -75.231786 0.013017 LBFGSLineSearch: 6 02:07:34 -75.231818 0.008932 LBFGSLineSearch: 7 02:07:34 -75.231834 0.007460 LBFGSLineSearch: 8 02:07:35 -75.231854 0.003133 LBFGSLineSearch: 9 02:07:35 -75.231857 0.002992 LBFGSLineSearch: 10 02:07:35 -75.231858 0.001549 LBFGSLineSearch: 11 02:07:36 -75.231860 0.001103 LBFGSLineSearch: 12 02:07:36 -75.231860 0.001021 LBFGSLineSearch: 13 02:07:36 -75.231861 0.000857 LBFGSLineSearch: 14 02:07:37 -75.231861 0.000418 LBFGSLineSearch: 15 02:07:38 -75.231861 0.000688 LBFGSLineSearch: 16 02:07:38 -75.231861 0.000360 LBFGSLineSearch: 17 02:07:40 -75.231861 0.000091 LBFGSLineSearch: 18 02:07:41 -75.231861 0.000092 LBFGSLineSearch: 19 02:07:43 -75.231861 0.000063 LBFGSLineSearch: 20 02:07:44 -75.231861 0.000065 LBFGSLineSearch: 21 02:07:45 -75.231861 0.000022 LBFGSLineSearch: 22 02:07:46 -75.231861 0.000000 Minimization converged after 22 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:52 -75.663387 0.030823 LBFGSLineSearch: 1 02:07:53 -75.663875 0.021828 LBFGSLineSearch: 2 02:07:53 -75.663957 0.018374 LBFGSLineSearch: 3 02:07:53 -75.664066 0.018743 LBFGSLineSearch: 4 02:07:54 -75.664100 0.015494 LBFGSLineSearch: 5 02:07:54 -75.664140 0.013301 LBFGSLineSearch: 6 02:07:55 -75.664173 0.009210 LBFGSLineSearch: 7 02:07:56 -75.664190 0.007609 LBFGSLineSearch: 8 02:07:57 -75.664211 0.003304 LBFGSLineSearch: 9 02:07:57 -75.664214 0.003114 LBFGSLineSearch: 10 02:07:58 -75.664215 0.001571 LBFGSLineSearch: 11 02:07:58 -75.664218 0.001148 LBFGSLineSearch: 12 02:07:59 -75.664218 0.000976 LBFGSLineSearch: 13 02:08:00 -75.664218 0.000668 LBFGSLineSearch: 14 02:08:01 -75.664219 0.000422 LBFGSLineSearch: 15 02:08:03 -75.664219 0.000516 LBFGSLineSearch: 16 02:08:04 -75.664219 0.000151 LBFGSLineSearch: 17 02:08:05 -75.664219 0.000097 LBFGSLineSearch: 18 02:08:06 -75.664219 0.000103 LBFGSLineSearch: 19 02:08:07 -75.664219 0.000065 LBFGSLineSearch: 20 02:08:08 -75.664219 0.000053 LBFGSLineSearch: 21 02:08:08 -75.664219 0.000000 Minimization converged after 21 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:14 -76.097415 0.030943 LBFGSLineSearch: 1 02:08:15 -76.097910 0.021885 LBFGSLineSearch: 2 02:08:15 -76.097993 0.019039 LBFGSLineSearch: 3 02:08:16 -76.098108 0.019396 LBFGSLineSearch: 4 02:08:16 -76.098144 0.015648 LBFGSLineSearch: 5 02:08:17 -76.098184 0.013577 LBFGSLineSearch: 6 02:08:18 -76.098220 0.009507 LBFGSLineSearch: 7 02:08:18 -76.098237 0.007769 LBFGSLineSearch: 8 02:08:19 -76.098260 0.003459 LBFGSLineSearch: 9 02:08:20 -76.098262 0.003239 LBFGSLineSearch: 10 02:08:20 -76.098264 0.001610 LBFGSLineSearch: 11 02:08:21 -76.098267 0.001230 LBFGSLineSearch: 12 02:08:23 -76.098267 0.001020 LBFGSLineSearch: 13 02:08:24 -76.098267 0.000489 LBFGSLineSearch: 14 02:08:24 -76.098268 0.000375 LBFGSLineSearch: 15 02:08:25 -76.098268 0.000360 LBFGSLineSearch: 16 02:08:25 -76.098268 0.000551 LBFGSLineSearch: 17 02:08:27 -76.098268 0.000189 LBFGSLineSearch: 18 02:08:28 -76.098268 0.000093 LBFGSLineSearch: 19 02:08:29 -76.098268 0.000098 LBFGSLineSearch: 20 02:08:30 -76.098268 0.000065 LBFGSLineSearch: 21 02:08:31 -76.098268 0.000048 LBFGSLineSearch: 22 02:08:31 -76.098268 0.000057 LBFGSLineSearch: 23 02:08:31 -76.098268 0.000033 LBFGSLineSearch: 24 02:08:31 -76.098268 0.000014 LBFGSLineSearch: 25 02:08:32 -76.098268 0.000003 Minimization converged after 25 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:37 -76.533177 0.031065 LBFGSLineSearch: 1 02:08:38 -76.533679 0.021944 LBFGSLineSearch: 2 02:08:38 -76.533763 0.019678 LBFGSLineSearch: 3 02:08:39 -76.533884 0.020051 LBFGSLineSearch: 4 02:08:40 -76.533921 0.015794 LBFGSLineSearch: 5 02:08:41 -76.533962 0.013837 LBFGSLineSearch: 6 02:08:41 -76.534000 0.009809 LBFGSLineSearch: 7 02:08:42 -76.534018 0.007930 LBFGSLineSearch: 8 02:08:42 -76.534042 0.003622 LBFGSLineSearch: 9 02:08:43 -76.534045 0.003377 LBFGSLineSearch: 10 02:08:44 -76.534047 0.001650 LBFGSLineSearch: 11 02:08:45 -76.534050 0.001336 LBFGSLineSearch: 12 02:08:45 -76.534050 0.001160 LBFGSLineSearch: 13 02:08:46 -76.534050 0.000870 LBFGSLineSearch: 14 02:08:47 -76.534051 0.000614 LBFGSLineSearch: 15 02:08:48 -76.534051 0.000527 LBFGSLineSearch: 16 02:08:49 -76.534051 0.000545 LBFGSLineSearch: 17 02:08:49 -76.534051 0.000393 LBFGSLineSearch: 18 02:08:49 -76.534051 0.000102 LBFGSLineSearch: 19 02:08:50 -76.534051 0.000095 LBFGSLineSearch: 20 02:08:50 -76.534051 0.000034 LBFGSLineSearch: 21 02:08:51 -76.534051 0.000054 LBFGSLineSearch: 22 02:08:52 -76.534051 0.000000 Minimization converged after 22 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:58 -76.970717 0.031191 LBFGSLineSearch: 1 02:08:59 -76.971227 0.022004 LBFGSLineSearch: 2 02:08:59 -76.971313 0.020288 LBFGSLineSearch: 3 02:09:00 -76.971440 0.020751 LBFGSLineSearch: 4 02:09:00 -76.971478 0.015918 LBFGSLineSearch: 5 02:09:01 -76.971520 0.014057 LBFGSLineSearch: 6 02:09:02 -76.971560 0.010140 LBFGSLineSearch: 7 02:09:02 -76.971579 0.008096 LBFGSLineSearch: 8 02:09:03 -76.971604 0.003815 LBFGSLineSearch: 9 02:09:03 -76.971607 0.003476 LBFGSLineSearch: 10 02:09:04 -76.971609 0.002961 LBFGSLineSearch: 11 02:09:05 -76.971610 0.002124 LBFGSLineSearch: 12 02:09:05 -76.971611 0.002368 LBFGSLineSearch: 13 02:09:06 -76.971613 0.001274 LBFGSLineSearch: 14 02:09:07 -76.971613 0.001161 LBFGSLineSearch: 15 02:09:07 -76.971613 0.001104 LBFGSLineSearch: 16 02:09:08 -76.971614 0.000983 LBFGSLineSearch: 17 02:09:08 -76.971614 0.000574 LBFGSLineSearch: 18 02:09:09 -76.971614 0.000624 LBFGSLineSearch: 19 02:09:09 -76.971614 0.000383 LBFGSLineSearch: 20 02:09:09 -76.971615 0.000296 LBFGSLineSearch: 21 02:09:10 -76.971615 0.000094 LBFGSLineSearch: 22 02:09:10 -76.971615 0.000107 LBFGSLineSearch: 23 02:09:11 -76.971615 0.000099 LBFGSLineSearch: 24 02:09:11 -76.971615 0.000018 LBFGSLineSearch: 25 02:09:11 -76.971615 0.000001 Minimization converged after 25 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:19 -77.410084 0.031319 LBFGSLineSearch: 1 02:09:19 -77.410602 0.022063 LBFGSLineSearch: 2 02:09:20 -77.410690 0.020881 LBFGSLineSearch: 3 02:09:21 -77.410824 0.021445 LBFGSLineSearch: 4 02:09:22 -77.410863 0.016044 LBFGSLineSearch: 5 02:09:22 -77.410907 0.014289 LBFGSLineSearch: 6 02:09:22 -77.410948 0.010483 LBFGSLineSearch: 7 02:09:23 -77.410969 0.008272 LBFGSLineSearch: 8 02:09:23 -77.410995 0.004041 LBFGSLineSearch: 9 02:09:24 -77.410998 0.003688 LBFGSLineSearch: 10 02:09:24 -77.411001 0.003187 LBFGSLineSearch: 11 02:09:24 -77.411002 0.002288 LBFGSLineSearch: 12 02:09:25 -77.411003 0.002435 LBFGSLineSearch: 13 02:09:26 -77.411005 0.001366 LBFGSLineSearch: 14 02:09:26 -77.411006 0.001231 LBFGSLineSearch: 15 02:09:26 -77.411006 0.001169 LBFGSLineSearch: 16 02:09:27 -77.411006 0.001046 LBFGSLineSearch: 17 02:09:27 -77.411007 0.000682 LBFGSLineSearch: 18 02:09:28 -77.411007 0.000652 LBFGSLineSearch: 19 02:09:28 -77.411007 0.000455 LBFGSLineSearch: 20 02:09:29 -77.411007 0.000400 LBFGSLineSearch: 21 02:09:29 -77.411007 0.000547 LBFGSLineSearch: 22 02:09:30 -77.411008 0.000114 LBFGSLineSearch: 23 02:09:30 -77.411008 0.000112 LBFGSLineSearch: 24 02:09:30 -77.411008 0.000104 LBFGSLineSearch: 25 02:09:30 -77.411008 0.000061 LBFGSLineSearch: 26 02:09:31 -77.411008 0.000040 LBFGSLineSearch: 27 02:09:32 -77.411008 0.000044 LBFGSLineSearch: 28 02:09:32 -77.411008 0.000018 LBFGSLineSearch: 29 02:09:34 -77.411008 0.000000 Minimization converged after 29 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:40 -77.851332 0.031452 LBFGSLineSearch: 1 02:09:41 -77.851858 0.022123 LBFGSLineSearch: 2 02:09:42 -77.851949 0.021456 LBFGSLineSearch: 3 02:09:43 -77.852089 0.022173 LBFGSLineSearch: 4 02:09:44 -77.852130 0.016164 LBFGSLineSearch: 5 02:09:44 -77.852174 0.014525 LBFGSLineSearch: 6 02:09:45 -77.852219 0.010865 LBFGSLineSearch: 7 02:09:46 -77.852240 0.008475 LBFGSLineSearch: 8 02:09:46 -77.852268 0.004296 LBFGSLineSearch: 9 02:09:46 -77.852272 0.003946 LBFGSLineSearch: 10 02:09:47 -77.852275 0.003447 LBFGSLineSearch: 11 02:09:47 -77.852277 0.002480 LBFGSLineSearch: 12 02:09:47 -77.852278 0.002522 LBFGSLineSearch: 13 02:09:47 -77.852280 0.001485 LBFGSLineSearch: 14 02:09:48 -77.852281 0.001326 LBFGSLineSearch: 15 02:09:48 -77.852281 0.001254 LBFGSLineSearch: 16 02:09:49 -77.852281 0.001132 LBFGSLineSearch: 17 02:09:49 -77.852282 0.000816 LBFGSLineSearch: 18 02:09:50 -77.852282 0.000615 LBFGSLineSearch: 19 02:09:50 -77.852283 0.000418 LBFGSLineSearch: 20 02:09:50 -77.852283 0.000427 LBFGSLineSearch: 21 02:09:51 -77.852283 0.000519 LBFGSLineSearch: 22 02:09:51 -77.852283 0.000177 LBFGSLineSearch: 23 02:09:52 -77.852283 0.000127 LBFGSLineSearch: 24 02:09:53 -77.852283 0.000122 LBFGSLineSearch: 25 02:09:53 -77.852283 0.000092 LBFGSLineSearch: 26 02:09:54 -77.852283 0.000065 LBFGSLineSearch: 27 02:09:54 -77.852283 0.000061 LBFGSLineSearch: 28 02:09:54 -77.852283 0.000046 LBFGSLineSearch: 29 02:09:55 -77.852283 0.000016 LBFGSLineSearch: 30 02:09:55 -77.852283 0.000000 Minimization converged after 30 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:02 -78.294519 0.031588 LBFGSLineSearch: 1 02:10:03 -78.295053 0.022184 LBFGSLineSearch: 2 02:10:03 -78.295146 0.022018 LBFGSLineSearch: 3 02:10:04 -78.295293 0.022918 LBFGSLineSearch: 4 02:10:04 -78.295336 0.016293 LBFGSLineSearch: 5 02:10:04 -78.295382 0.014802 LBFGSLineSearch: 6 02:10:05 -78.295429 0.011291 LBFGSLineSearch: 7 02:10:06 -78.295452 0.008710 LBFGSLineSearch: 8 02:10:06 -78.295482 0.004579 LBFGSLineSearch: 9 02:10:06 -78.295487 0.004265 LBFGSLineSearch: 10 02:10:07 -78.295491 0.003332 LBFGSLineSearch: 11 02:10:07 -78.295493 0.002046 LBFGSLineSearch: 12 02:10:08 -78.295497 0.001478 LBFGSLineSearch: 13 02:10:08 -78.295498 0.001364 LBFGSLineSearch: 14 02:10:09 -78.295498 0.001146 LBFGSLineSearch: 15 02:10:09 -78.295499 0.001013 LBFGSLineSearch: 16 02:10:10 -78.295499 0.000581 LBFGSLineSearch: 17 02:10:11 -78.295500 0.000485 LBFGSLineSearch: 18 02:10:12 -78.295500 0.000478 LBFGSLineSearch: 19 02:10:12 -78.295500 0.000153 LBFGSLineSearch: 20 02:10:13 -78.295500 0.000084 LBFGSLineSearch: 21 02:10:13 -78.295500 0.000096 LBFGSLineSearch: 22 02:10:14 -78.295500 0.000009 Minimization converged after 22 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:20 -78.739709 0.031735 LBFGSLineSearch: 1 02:10:21 -78.740251 0.022297 LBFGSLineSearch: 2 02:10:21 -78.740328 0.022431 LBFGSLineSearch: 3 02:10:22 -78.740430 0.016731 LBFGSLineSearch: 4 02:10:22 -78.740531 0.013374 LBFGSLineSearch: 5 02:10:23 -78.740577 0.015795 LBFGSLineSearch: 6 02:10:23 -78.740634 0.013785 LBFGSLineSearch: 7 02:10:24 -78.740658 0.008624 LBFGSLineSearch: 8 02:10:24 -78.740682 0.010447 LBFGSLineSearch: 9 02:10:25 -78.740706 0.006896 LBFGSLineSearch: 10 02:10:26 -78.740713 0.003898 LBFGSLineSearch: 11 02:10:26 -78.740717 0.002250 LBFGSLineSearch: 12 02:10:27 -78.740721 0.002384 LBFGSLineSearch: 13 02:10:28 -78.740722 0.001552 LBFGSLineSearch: 14 02:10:29 -78.740722 0.001684 LBFGSLineSearch: 15 02:10:29 -78.740723 0.001252 LBFGSLineSearch: 16 02:10:30 -78.740723 0.001078 LBFGSLineSearch: 17 02:10:31 -78.740724 0.001187 LBFGSLineSearch: 18 02:10:32 -78.740725 0.000515 LBFGSLineSearch: 19 02:10:33 -78.740725 0.000193 LBFGSLineSearch: 20 02:10:33 -78.740725 0.000173 LBFGSLineSearch: 21 02:10:33 -78.740725 0.000145 LBFGSLineSearch: 22 02:10:34 -78.740725 0.000140 LBFGSLineSearch: 23 02:10:34 -78.740725 0.000102 LBFGSLineSearch: 24 02:10:35 -78.740725 0.000001 Minimization converged after 24 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:41 -79.186979 0.031876 LBFGSLineSearch: 1 02:10:42 -79.187531 0.022306 LBFGSLineSearch: 2 02:10:42 -79.187611 0.022747 LBFGSLineSearch: 3 02:10:43 -79.187716 0.016979 LBFGSLineSearch: 4 02:10:43 -79.187822 0.013923 LBFGSLineSearch: 5 02:10:44 -79.187871 0.016076 LBFGSLineSearch: 6 02:10:44 -79.187932 0.014211 LBFGSLineSearch: 7 02:10:45 -79.187958 0.009199 LBFGSLineSearch: 8 02:10:46 -79.187984 0.011130 LBFGSLineSearch: 9 02:10:46 -79.188012 0.007617 LBFGSLineSearch: 10 02:10:47 -79.188020 0.004358 LBFGSLineSearch: 11 02:10:47 -79.188025 0.002609 LBFGSLineSearch: 12 02:10:49 -79.188029 0.003216 LBFGSLineSearch: 13 02:10:50 -79.188031 0.001671 LBFGSLineSearch: 14 02:10:52 -79.188032 0.001818 LBFGSLineSearch: 15 02:10:53 -79.188032 0.001731 LBFGSLineSearch: 16 02:10:53 -79.188033 0.001170 LBFGSLineSearch: 17 02:10:54 -79.188035 0.000582 LBFGSLineSearch: 18 02:10:55 -79.188035 0.000625 LBFGSLineSearch: 19 02:10:56 -79.188036 0.000210 LBFGSLineSearch: 20 02:10:56 -79.188036 0.000235 LBFGSLineSearch: 21 02:10:57 -79.188036 0.000115 LBFGSLineSearch: 22 02:10:58 -79.188036 0.000073 LBFGSLineSearch: 23 02:10:59 -79.188036 0.000000 Minimization converged after 23 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:05 -79.636418 0.032027 LBFGSLineSearch: 1 02:11:06 -79.636979 0.022368 LBFGSLineSearch: 2 02:11:07 -79.637064 0.023098 LBFGSLineSearch: 3 02:11:07 -79.637171 0.017319 LBFGSLineSearch: 4 02:11:08 -79.637285 0.014555 LBFGSLineSearch: 5 02:11:09 -79.637336 0.016434 LBFGSLineSearch: 6 02:11:09 -79.637402 0.014212 LBFGSLineSearch: 7 02:11:10 -79.637431 0.010186 LBFGSLineSearch: 8 02:11:11 -79.637460 0.012197 LBFGSLineSearch: 9 02:11:12 -79.637492 0.008410 LBFGSLineSearch: 10 02:11:12 -79.637503 0.004975 LBFGSLineSearch: 11 02:11:13 -79.637509 0.003089 LBFGSLineSearch: 12 02:11:14 -79.637512 0.002470 LBFGSLineSearch: 13 02:11:14 -79.637517 0.002005 LBFGSLineSearch: 14 02:11:15 -79.637518 0.001965 LBFGSLineSearch: 15 02:11:16 -79.637519 0.002066 LBFGSLineSearch: 16 02:11:17 -79.637519 0.001934 LBFGSLineSearch: 17 02:11:17 -79.637521 0.001233 LBFGSLineSearch: 18 02:11:18 -79.637523 0.000629 LBFGSLineSearch: 19 02:11:19 -79.637523 0.000504 LBFGSLineSearch: 20 02:11:20 -79.637524 0.000252 LBFGSLineSearch: 21 02:11:21 -79.637524 0.000190 LBFGSLineSearch: 22 02:11:23 -79.637524 0.000122 LBFGSLineSearch: 23 02:11:25 -79.637524 0.000021 LBFGSLineSearch: 24 02:11:26 -79.637524 0.000000 Minimization converged after 24 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:33 -80.088136 0.032187 LBFGSLineSearch: 1 02:11:33 -80.088706 0.022435 LBFGSLineSearch: 2 02:11:34 -80.088796 0.023464 LBFGSLineSearch: 3 02:11:35 -80.088905 0.017690 LBFGSLineSearch: 4 02:11:36 -80.089027 0.015232 LBFGSLineSearch: 5 02:11:36 -80.089082 0.016845 LBFGSLineSearch: 6 02:11:37 -80.089154 0.014650 LBFGSLineSearch: 7 02:11:38 -80.089187 0.011178 LBFGSLineSearch: 8 02:11:39 -80.089219 0.013257 LBFGSLineSearch: 9 02:11:40 -80.089257 0.009437 LBFGSLineSearch: 10 02:11:41 -80.089272 0.005742 LBFGSLineSearch: 11 02:11:41 -80.089280 0.003707 LBFGSLineSearch: 12 02:11:42 -80.089285 0.003049 LBFGSLineSearch: 13 02:11:42 -80.089292 0.002478 LBFGSLineSearch: 14 02:11:43 -80.089293 0.002295 LBFGSLineSearch: 15 02:11:43 -80.089294 0.002399 LBFGSLineSearch: 16 02:11:44 -80.089295 0.002246 LBFGSLineSearch: 17 02:11:45 -80.089297 0.001485 LBFGSLineSearch: 18 02:11:45 -80.089300 0.000717 LBFGSLineSearch: 19 02:11:46 -80.089301 0.000785 LBFGSLineSearch: 20 02:11:47 -80.089301 0.000308 LBFGSLineSearch: 21 02:11:48 -80.089301 0.000230 LBFGSLineSearch: 22 02:11:48 -80.089301 0.000067 LBFGSLineSearch: 23 02:11:48 -80.089301 0.000030 LBFGSLineSearch: 24 02:11:49 -80.089301 0.000002 Minimization converged after 24 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:55 -80.542268 0.032356 LBFGSLineSearch: 1 02:11:56 -80.542848 0.022499 LBFGSLineSearch: 2 02:11:57 -80.542943 0.023846 LBFGSLineSearch: 3 02:11:57 -80.543056 0.018081 LBFGSLineSearch: 4 02:11:57 -80.543186 0.015976 LBFGSLineSearch: 5 02:11:58 -80.543245 0.017414 LBFGSLineSearch: 6 02:11:58 -80.543325 0.015651 LBFGSLineSearch: 7 02:11:59 -80.543363 0.012207 LBFGSLineSearch: 8 02:12:00 -80.543401 0.014355 LBFGSLineSearch: 9 02:12:00 -80.543445 0.010700 LBFGSLineSearch: 10 02:12:01 -80.543467 0.006706 LBFGSLineSearch: 11 02:12:01 -80.543479 0.004532 LBFGSLineSearch: 12 02:12:02 -80.543485 0.004131 LBFGSLineSearch: 13 02:12:03 -80.543495 0.003767 LBFGSLineSearch: 14 02:12:03 -80.543497 0.002724 LBFGSLineSearch: 15 02:12:04 -80.543499 0.002824 LBFGSLineSearch: 16 02:12:04 -80.543500 0.003161 LBFGSLineSearch: 17 02:12:05 -80.543502 0.001801 LBFGSLineSearch: 18 02:12:05 -80.543507 0.000864 LBFGSLineSearch: 19 02:12:06 -80.543508 0.001218 LBFGSLineSearch: 20 02:12:08 -80.543509 0.000375 LBFGSLineSearch: 21 02:12:11 -80.543509 0.000293 LBFGSLineSearch: 22 02:12:14 -80.543509 0.000129 LBFGSLineSearch: 23 02:12:15 -80.543509 0.000104 LBFGSLineSearch: 24 02:12:16 -80.543509 0.000020 LBFGSLineSearch: 25 02:12:16 -80.543509 0.000000 Minimization converged after 25 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:23 -80.998987 0.032534 LBFGSLineSearch: 1 02:12:24 -80.999578 0.022568 LBFGSLineSearch: 2 02:12:24 -80.999679 0.024245 LBFGSLineSearch: 3 02:12:25 -80.999796 0.018530 LBFGSLineSearch: 4 02:12:26 -80.999935 0.016738 LBFGSLineSearch: 5 02:12:26 -80.999999 0.018060 LBFGSLineSearch: 6 02:12:28 -81.000088 0.017793 LBFGSLineSearch: 7 02:12:29 -81.000134 0.013139 LBFGSLineSearch: 8 02:12:30 -81.000177 0.015390 LBFGSLineSearch: 9 02:12:30 -81.000230 0.012083 LBFGSLineSearch: 10 02:12:31 -81.000260 0.007848 LBFGSLineSearch: 11 02:12:32 -81.000276 0.005556 LBFGSLineSearch: 12 02:12:32 -81.000284 0.005656 LBFGSLineSearch: 13 02:12:33 -81.000301 0.003761 LBFGSLineSearch: 14 02:12:34 -81.000304 0.003333 LBFGSLineSearch: 15 02:12:35 -81.000306 0.003336 LBFGSLineSearch: 16 02:12:35 -81.000309 0.002155 LBFGSLineSearch: 17 02:12:36 -81.000317 0.001032 LBFGSLineSearch: 18 02:12:36 -81.000318 0.001117 LBFGSLineSearch: 19 02:12:36 -81.000319 0.000508 LBFGSLineSearch: 20 02:12:37 -81.000319 0.000419 LBFGSLineSearch: 21 02:12:37 -81.000319 0.000273 LBFGSLineSearch: 22 02:12:37 -81.000319 0.000204 LBFGSLineSearch: 23 02:12:37 -81.000319 0.000204 LBFGSLineSearch: 24 02:12:38 -81.000319 0.000166 LBFGSLineSearch: 25 02:12:38 -81.000319 0.000000 Minimization converged after 25 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:45 -81.458496 0.032727 LBFGSLineSearch: 1 02:12:45 -81.459100 0.022641 LBFGSLineSearch: 2 02:12:46 -81.459207 0.024664 LBFGSLineSearch: 3 02:12:46 -81.459327 0.019017 LBFGSLineSearch: 4 02:12:47 -81.459477 0.017585 LBFGSLineSearch: 5 02:12:48 -81.459549 0.018782 LBFGSLineSearch: 6 02:12:48 -81.459648 0.020796 LBFGSLineSearch: 7 02:12:49 -81.459702 0.013971 LBFGSLineSearch: 8 02:12:50 -81.459753 0.016228 LBFGSLineSearch: 9 02:12:50 -81.459815 0.013621 LBFGSLineSearch: 10 02:12:51 -81.459855 0.009109 LBFGSLineSearch: 11 02:12:52 -81.459878 0.006834 LBFGSLineSearch: 12 02:12:52 -81.459888 0.006598 LBFGSLineSearch: 13 02:12:53 -81.459917 0.004298 LBFGSLineSearch: 14 02:12:54 -81.459920 0.003520 LBFGSLineSearch: 15 02:12:55 -81.459925 0.002522 LBFGSLineSearch: 16 02:12:55 -81.459935 0.003300 LBFGSLineSearch: 17 02:12:56 -81.459937 0.001214 LBFGSLineSearch: 18 02:12:56 -81.459937 0.001109 LBFGSLineSearch: 19 02:12:57 -81.459939 0.000494 LBFGSLineSearch: 20 02:12:57 -81.459939 0.000417 LBFGSLineSearch: 21 02:12:57 -81.459940 0.000334 LBFGSLineSearch: 22 02:12:58 -81.459940 0.000227 LBFGSLineSearch: 23 02:12:58 -81.459940 0.000030 LBFGSLineSearch: 24 02:12:58 -81.459940 0.000012 LBFGSLineSearch: 25 02:12:59 -81.459940 0.000000 Minimization converged after 25 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:05 -81.921049 0.032936 LBFGSLineSearch: 1 02:13:05 -81.921665 0.022718 LBFGSLineSearch: 2 02:13:06 -81.921780 0.025104 LBFGSLineSearch: 3 02:13:06 -81.921904 0.019559 LBFGSLineSearch: 4 02:13:07 -81.922065 0.018508 LBFGSLineSearch: 5 02:13:08 -81.922147 0.019559 LBFGSLineSearch: 6 02:13:10 -81.922258 0.025336 LBFGSLineSearch: 7 02:13:11 -81.922326 0.014724 LBFGSLineSearch: 8 02:13:12 -81.922389 0.016942 LBFGSLineSearch: 9 02:13:12 -81.922464 0.016256 LBFGSLineSearch: 10 02:13:14 -81.922521 0.010653 LBFGSLineSearch: 11 02:13:15 -81.922555 0.008748 LBFGSLineSearch: 12 02:13:16 -81.922571 0.006926 LBFGSLineSearch: 13 02:13:17 -81.922608 0.005765 LBFGSLineSearch: 14 02:13:18 -81.922617 0.005125 LBFGSLineSearch: 15 02:13:18 -81.922620 0.004914 LBFGSLineSearch: 16 02:13:19 -81.922624 0.004413 LBFGSLineSearch: 17 02:13:20 -81.922631 0.003590 LBFGSLineSearch: 18 02:13:21 -81.922646 0.001440 LBFGSLineSearch: 19 02:13:23 -81.922646 0.001159 LBFGSLineSearch: 20 02:13:24 -81.922649 0.000604 LBFGSLineSearch: 21 02:13:25 -81.922649 0.000553 LBFGSLineSearch: 22 02:13:26 -81.922649 0.000454 LBFGSLineSearch: 23 02:13:26 -81.922650 0.000203 LBFGSLineSearch: 24 02:13:27 -81.922650 0.000088 LBFGSLineSearch: 25 02:13:27 -81.922650 0.000032 LBFGSLineSearch: 26 02:13:28 -81.922650 0.000000 Minimization converged after 26 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:34 -82.387033 0.033170 LBFGSLineSearch: 1 02:13:35 -82.387663 0.022799 LBFGSLineSearch: 2 02:13:35 -82.387786 0.025566 LBFGSLineSearch: 3 02:13:36 -82.387916 0.020161 LBFGSLineSearch: 4 02:13:36 -82.388090 0.019516 LBFGSLineSearch: 5 02:13:37 -82.388185 0.020381 LBFGSLineSearch: 6 02:13:38 -82.388311 0.032292 LBFGSLineSearch: 7 02:13:39 -82.388404 0.016556 LBFGSLineSearch: 8 02:13:40 -82.388488 0.018471 LBFGSLineSearch: 9 02:13:41 -82.388588 0.020010 LBFGSLineSearch: 10 02:13:41 -82.388680 0.013593 LBFGSLineSearch: 11 02:13:42 -82.388738 0.011909 LBFGSLineSearch: 12 02:13:43 -82.388789 0.014298 LBFGSLineSearch: 13 02:13:44 -82.388848 0.008000 LBFGSLineSearch: 14 02:13:46 -82.388861 0.005286 LBFGSLineSearch: 15 02:13:47 -82.388870 0.004804 LBFGSLineSearch: 16 02:13:48 -82.388893 0.002669 LBFGSLineSearch: 17 02:13:48 -82.388903 0.001990 LBFGSLineSearch: 18 02:13:49 -82.388905 0.001598 LBFGSLineSearch: 19 02:13:50 -82.388906 0.001328 LBFGSLineSearch: 20 02:13:51 -82.388908 0.000834 LBFGSLineSearch: 21 02:13:51 -82.388909 0.000722 LBFGSLineSearch: 22 02:13:52 -82.388910 0.000640 LBFGSLineSearch: 23 02:13:53 -82.388910 0.000370 LBFGSLineSearch: 24 02:13:53 -82.388910 0.000058 LBFGSLineSearch: 25 02:13:54 -82.388910 0.000043 LBFGSLineSearch: 26 02:13:55 -82.388910 0.000022 LBFGSLineSearch: 27 02:13:55 -82.388910 0.000003 Minimization converged after 27 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:02 -82.857200 0.033451 LBFGSLineSearch: 1 02:14:03 -82.857846 0.022890 LBFGSLineSearch: 2 02:14:04 -82.857980 0.026049 LBFGSLineSearch: 3 02:14:04 -82.858116 0.020826 LBFGSLineSearch: 4 02:14:04 -82.858304 0.020587 LBFGSLineSearch: 5 02:14:05 -82.858419 0.021404 LBFGSLineSearch: 6 02:14:06 -82.858564 0.042350 LBFGSLineSearch: 7 02:14:06 -82.858713 0.020812 LBFGSLineSearch: 8 02:14:06 -82.858844 0.022318 LBFGSLineSearch: 9 02:14:07 -82.859003 0.024044 LBFGSLineSearch: 10 02:14:09 -82.859194 0.021823 LBFGSLineSearch: 11 02:14:10 -82.859328 0.016994 LBFGSLineSearch: 12 02:14:11 -82.859379 0.020181 LBFGSLineSearch: 13 02:14:12 -82.859655 0.015686 LBFGSLineSearch: 14 02:14:12 -82.859715 0.011932 LBFGSLineSearch: 15 02:14:13 -82.859736 0.008053 LBFGSLineSearch: 16 02:14:14 -82.859756 0.010228 LBFGSLineSearch: 17 02:14:14 -82.859870 0.004164 LBFGSLineSearch: 18 02:14:15 -82.859875 0.002264 LBFGSLineSearch: 19 02:14:15 -82.859877 0.002338 LBFGSLineSearch: 20 02:14:16 -82.859879 0.002211 LBFGSLineSearch: 21 02:14:16 -82.859885 0.002025 LBFGSLineSearch: 22 02:14:17 -82.859886 0.000784 LBFGSLineSearch: 23 02:14:17 -82.859886 0.000483 LBFGSLineSearch: 24 02:14:18 -82.859886 0.000422 LBFGSLineSearch: 25 02:14:18 -82.859886 0.000350 LBFGSLineSearch: 26 02:14:19 -82.859886 0.000255 LBFGSLineSearch: 27 02:14:19 -82.859886 0.000206 LBFGSLineSearch: 28 02:14:20 -82.859886 0.000148 LBFGSLineSearch: 29 02:14:20 -82.859886 0.000042 LBFGSLineSearch: 30 02:14:20 -82.859886 0.000006 Minimization converged after 30 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:27 -83.334591 0.033912 LBFGSLineSearch: 1 02:14:28 -83.335263 0.023009 LBFGSLineSearch: 2 02:14:28 -83.335412 0.026505 LBFGSLineSearch: 3 02:14:29 -83.335553 0.021531 LBFGSLineSearch: 4 02:14:29 -83.335754 0.021458 LBFGSLineSearch: 5 02:14:30 -83.335914 0.023222 LBFGSLineSearch: 6 02:14:31 -83.336103 0.059617 LBFGSLineSearch: 7 02:14:31 -83.336491 0.033845 LBFGSLineSearch: 8 02:14:32 -83.336866 0.036566 LBFGSLineSearch: 9 02:14:33 -83.337452 0.042757 LBFGSLineSearch: 10 02:14:33 -83.338709 0.132556 LBFGSLineSearch: 11 02:14:34 -83.343825 0.179555 LBFGSLineSearch: 12 02:14:35 -83.346203 0.160433 LBFGSLineSearch: 13 02:14:35 -83.349403 0.161996 LBFGSLineSearch: 14 02:14:36 -83.353992 0.161213 LBFGSLineSearch: 15 02:14:36 -83.361881 0.228562 LBFGSLineSearch: 16 02:14:37 -83.365159 0.202223 LBFGSLineSearch: 17 02:14:38 -83.369916 0.115313 LBFGSLineSearch: 18 02:14:39 -83.373012 0.114142 LBFGSLineSearch: 19 02:14:40 -83.375144 0.055503 LBFGSLineSearch: 20 02:14:40 -83.375564 0.047593 LBFGSLineSearch: 21 02:14:41 -83.375888 0.059065 LBFGSLineSearch: 22 02:14:41 -83.377562 0.067722 LBFGSLineSearch: 23 02:14:42 -83.379023 0.020334 LBFGSLineSearch: 24 02:14:43 -83.379167 0.020687 LBFGSLineSearch: 25 02:14:44 -83.379403 0.024205 LBFGSLineSearch: 26 02:14:46 -83.379730 0.014166 LBFGSLineSearch: 27 02:14:47 -83.379776 0.006830 LBFGSLineSearch: 28 02:14:49 -83.379782 0.006521 LBFGSLineSearch: 29 02:14:50 -83.379788 0.006055 LBFGSLineSearch: 30 02:14:50 -83.379807 0.001308 LBFGSLineSearch: 31 02:14:51 -83.379807 0.000745 LBFGSLineSearch: 32 02:14:53 -83.379807 0.000688 LBFGSLineSearch: 33 02:14:54 -83.379807 0.001360 LBFGSLineSearch: 34 02:14:54 -83.379808 0.000249 LBFGSLineSearch: 35 02:14:55 -83.379808 0.000004 Minimization converged after 35 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:01 -83.880423 0.035759 LBFGSLineSearch: 1 02:15:01 -83.881189 0.021253 LBFGSLineSearch: 2 02:15:02 -83.881383 0.022445 LBFGSLineSearch: 3 02:15:02 -83.881491 0.015746 LBFGSLineSearch: 4 02:15:03 -83.881579 0.020606 LBFGSLineSearch: 5 02:15:03 -83.881656 0.020564 LBFGSLineSearch: 6 02:15:03 -83.881759 0.021974 LBFGSLineSearch: 7 02:15:04 -83.881893 0.020228 LBFGSLineSearch: 8 02:15:04 -83.881958 0.011276 LBFGSLineSearch: 9 02:15:05 -83.882000 0.011428 LBFGSLineSearch: 10 02:15:06 -83.882047 0.013806 LBFGSLineSearch: 11 02:15:06 -83.882114 0.009915 LBFGSLineSearch: 12 02:15:06 -83.882129 0.007838 LBFGSLineSearch: 13 02:15:07 -83.882136 0.007797 LBFGSLineSearch: 14 02:15:08 -83.882148 0.010511 LBFGSLineSearch: 15 02:15:09 -83.882181 0.004046 LBFGSLineSearch: 16 02:15:09 -83.882184 0.003829 LBFGSLineSearch: 17 02:15:10 -83.882188 0.004405 LBFGSLineSearch: 18 02:15:12 -83.882209 0.003566 LBFGSLineSearch: 19 02:15:14 -83.882211 0.003361 LBFGSLineSearch: 20 02:15:16 -83.882227 0.003328 LBFGSLineSearch: 21 02:15:17 -83.882229 0.003404 LBFGSLineSearch: 22 02:15:17 -83.882240 0.002912 LBFGSLineSearch: 23 02:15:17 -83.882242 0.002083 LBFGSLineSearch: 24 02:15:18 -83.882243 0.001696 LBFGSLineSearch: 25 02:15:18 -83.882244 0.001730 LBFGSLineSearch: 26 02:15:19 -83.882251 0.000851 LBFGSLineSearch: 27 02:15:20 -83.915024 0.473678 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 27 steps. Final forces: [[ 3.84089318e-01 2.75662786e-01 -3.33818097e-02] [-3.84089318e-01 2.75662786e-01 3.33818097e-02] [-3.84089318e-01 -2.75662786e-01 3.33818097e-02] [ 3.84089318e-01 -2.75662786e-01 -3.33818097e-02] [ 3.78277814e-17 -2.88658999e-01 5.48522996e-19] [ 1.76833699e-17 2.88658999e-01 -9.82203865e-19] [-3.71463381e-03 1.10760129e-02 -1.65799167e-03] [ 3.71463381e-03 1.10760129e-02 1.65799167e-03] [ 3.71463381e-03 -1.10760129e-02 1.65799167e-03] [-3.71463381e-03 -1.10760129e-02 -1.65799167e-03] [-3.63756860e-03 -1.29176701e-04 8.00904407e-03] [ 3.63756860e-03 -1.29176701e-04 -8.00904407e-03] [ 3.63756860e-03 1.29176701e-04 -8.00904407e-03] [-3.63756860e-03 1.29176701e-04 8.00904407e-03]] Final stress: [ 1.17390042e-01 1.10994950e-01 8.48570179e-02 8.08666513e-19 -3.76475909e-03 6.60172852e-17] Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:26 -84.424421 0.473950 LBFGSLineSearch: 1 02:15:27 -84.466870 0.510305 LBFGSLineSearch: 2 02:15:27 -84.497479 0.481347 LBFGSLineSearch: 3 02:15:28 -84.510900 0.412976 LBFGSLineSearch: 4 02:15:28 -84.536496 0.422147 LBFGSLineSearch: 5 02:15:28 -84.586701 0.378698 LBFGSLineSearch: 6 02:15:29 -84.621203 0.475559 LBFGSLineSearch: 7 02:15:30 -84.638635 0.167115 LBFGSLineSearch: 8 02:15:31 -84.644634 0.180830 LBFGSLineSearch: 9 02:15:32 -84.650809 0.108339 LBFGSLineSearch: 10 02:15:32 -84.653922 0.098937 LBFGSLineSearch: 11 02:15:33 -84.655922 0.071547 LBFGSLineSearch: 12 02:15:33 -84.656571 0.036255 LBFGSLineSearch: 13 02:15:34 -84.656899 0.035484 LBFGSLineSearch: 14 02:15:34 -84.657462 0.021117 LBFGSLineSearch: 15 02:15:35 -84.657581 0.028318 LBFGSLineSearch: 16 02:15:36 -84.657956 0.012058 LBFGSLineSearch: 17 02:15:36 -84.657970 0.010685 LBFGSLineSearch: 18 02:15:37 -84.657995 0.009949 LBFGSLineSearch: 19 02:15:37 -84.658100 0.003775 LBFGSLineSearch: 20 02:15:38 -84.658119 0.002077 LBFGSLineSearch: 21 02:15:40 -84.658122 0.001624 LBFGSLineSearch: 22 02:15:41 -84.658123 0.001404 LBFGSLineSearch: 23 02:15:44 -84.658123 0.001737 LBFGSLineSearch: 24 02:15:46 -84.658127 0.000315 LBFGSLineSearch: 25 02:15:47 -84.658127 0.000316 LBFGSLineSearch: 26 02:15:49 -84.658127 0.000257 LBFGSLineSearch: 27 02:15:51 -84.658127 0.000005 Minimization converged after 27 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:57 -85.182528 0.037458 LBFGSLineSearch: 1 02:15:58 -85.183389 0.021429 LBFGSLineSearch: 2 02:15:58 -85.183658 0.025591 LBFGSLineSearch: 3 02:15:58 -85.183816 0.018048 LBFGSLineSearch: 4 02:15:59 -85.183922 0.018633 LBFGSLineSearch: 5 02:15:59 -85.183969 0.013443 LBFGSLineSearch: 6 02:16:00 -85.184032 0.014394 LBFGSLineSearch: 7 02:16:01 -85.184082 0.014506 LBFGSLineSearch: 8 02:16:01 -85.184106 0.009921 LBFGSLineSearch: 9 02:16:02 -85.184124 0.005775 LBFGSLineSearch: 10 02:16:02 -85.184135 0.009032 LBFGSLineSearch: 11 02:16:03 -85.184147 0.002008 LBFGSLineSearch: 12 02:16:04 -85.184148 0.002072 LBFGSLineSearch: 13 02:16:05 -85.184151 0.003034 LBFGSLineSearch: 14 02:16:07 -85.184154 0.000974 LBFGSLineSearch: 15 02:16:08 -85.184154 0.000668 LBFGSLineSearch: 16 02:16:09 -85.184154 0.000610 LBFGSLineSearch: 17 02:16:10 -85.184154 0.000597 LBFGSLineSearch: 18 02:16:10 -85.184155 0.000190 LBFGSLineSearch: 19 02:16:11 -85.184155 0.000036 LBFGSLineSearch: 20 02:16:11 -85.184155 0.000033 LBFGSLineSearch: 21 02:16:12 -85.184155 0.000009 Minimization converged after 21 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:18 -85.711822 0.037696 LBFGSLineSearch: 1 02:16:19 -85.712700 0.021471 LBFGSLineSearch: 2 02:16:19 -85.712987 0.025974 LBFGSLineSearch: 3 02:16:20 -85.713151 0.018108 LBFGSLineSearch: 4 02:16:20 -85.713260 0.018562 LBFGSLineSearch: 5 02:16:21 -85.713307 0.013601 LBFGSLineSearch: 6 02:16:22 -85.713371 0.015267 LBFGSLineSearch: 7 02:16:23 -85.713423 0.015015 LBFGSLineSearch: 8 02:16:25 -85.713444 0.009575 LBFGSLineSearch: 9 02:16:27 -85.713459 0.005601 LBFGSLineSearch: 10 02:16:27 -85.713469 0.008316 LBFGSLineSearch: 11 02:16:28 -85.713480 0.001981 LBFGSLineSearch: 12 02:16:29 -85.713481 0.001857 LBFGSLineSearch: 13 02:16:29 -85.713483 0.003784 LBFGSLineSearch: 14 02:16:30 -85.713486 0.000980 LBFGSLineSearch: 15 02:16:30 -85.713486 0.000780 LBFGSLineSearch: 16 02:16:31 -85.713486 0.000704 LBFGSLineSearch: 17 02:16:32 -85.713486 0.000500 LBFGSLineSearch: 18 02:16:32 -85.713486 0.000530 LBFGSLineSearch: 19 02:16:33 -85.713486 0.000663 LBFGSLineSearch: 20 02:16:34 -85.713487 0.000058 LBFGSLineSearch: 21 02:16:34 -85.713487 0.000039 LBFGSLineSearch: 22 02:16:35 -85.713487 0.000028 LBFGSLineSearch: 23 02:16:36 -85.713487 0.000014 LBFGSLineSearch: 24 02:16:36 -85.713487 0.000000 Minimization converged after 24 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:43 -86.244498 0.037929 LBFGSLineSearch: 1 02:16:44 -86.245395 0.021332 LBFGSLineSearch: 2 02:16:44 -86.245702 0.026350 LBFGSLineSearch: 3 02:16:45 -86.245872 0.018198 LBFGSLineSearch: 4 02:16:45 -86.245985 0.018506 LBFGSLineSearch: 5 02:16:46 -86.246031 0.013938 LBFGSLineSearch: 6 02:16:47 -86.246096 0.015325 LBFGSLineSearch: 7 02:16:47 -86.246149 0.012420 LBFGSLineSearch: 8 02:16:48 -86.246172 0.007741 LBFGSLineSearch: 9 02:16:49 -86.246183 0.005597 LBFGSLineSearch: 10 02:16:49 -86.246193 0.006688 LBFGSLineSearch: 11 02:16:51 -86.246201 0.002008 LBFGSLineSearch: 12 02:16:52 -86.246203 0.002880 LBFGSLineSearch: 13 02:16:52 -86.246206 0.001678 LBFGSLineSearch: 14 02:16:53 -86.246207 0.000668 LBFGSLineSearch: 15 02:16:53 -86.246207 0.000607 LBFGSLineSearch: 16 02:16:54 -86.246207 0.000473 LBFGSLineSearch: 17 02:16:55 -86.246207 0.000443 LBFGSLineSearch: 18 02:16:55 -86.246207 0.000615 LBFGSLineSearch: 19 02:16:56 -86.246207 0.000067 LBFGSLineSearch: 20 02:16:56 -86.246207 0.000059 LBFGSLineSearch: 21 02:16:56 -86.246207 0.000044 LBFGSLineSearch: 22 02:16:57 -86.246207 0.000027 LBFGSLineSearch: 23 02:16:57 -86.246207 0.000026 LBFGSLineSearch: 24 02:16:59 -86.246207 0.000018 LBFGSLineSearch: 25 02:16:59 -86.246207 0.000000 Minimization converged after 25 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:06 -86.780654 0.038175 LBFGSLineSearch: 1 02:17:07 -86.781571 0.021251 LBFGSLineSearch: 2 02:17:08 -86.781900 0.026800 LBFGSLineSearch: 3 02:17:09 -86.782077 0.018432 LBFGSLineSearch: 4 02:17:09 -86.782195 0.018479 LBFGSLineSearch: 5 02:17:10 -86.782240 0.013703 LBFGSLineSearch: 6 02:17:11 -86.782305 0.014747 LBFGSLineSearch: 7 02:17:12 -86.782359 0.011810 LBFGSLineSearch: 8 02:17:13 -86.782380 0.007386 LBFGSLineSearch: 9 02:17:14 -86.782392 0.005371 LBFGSLineSearch: 10 02:17:14 -86.782400 0.007108 LBFGSLineSearch: 11 02:17:14 -86.782410 0.001982 LBFGSLineSearch: 12 02:17:15 -86.782412 0.002859 LBFGSLineSearch: 13 02:17:15 -86.782414 0.002841 LBFGSLineSearch: 14 02:17:16 -86.782415 0.000481 LBFGSLineSearch: 15 02:17:16 -86.782415 0.000384 LBFGSLineSearch: 16 02:17:17 -86.782415 0.000338 LBFGSLineSearch: 17 02:17:17 -86.782415 0.000409 LBFGSLineSearch: 18 02:17:18 -86.782415 0.000433 LBFGSLineSearch: 19 02:17:18 -86.782415 0.000156 LBFGSLineSearch: 20 02:17:19 -86.782415 0.000119 LBFGSLineSearch: 21 02:17:19 -86.782415 0.000052 LBFGSLineSearch: 22 02:17:20 -86.782415 0.000023 LBFGSLineSearch: 23 02:17:20 -86.782415 0.000025 LBFGSLineSearch: 24 02:17:20 -86.782415 0.000000 Minimization converged after 24 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:27 -87.320403 0.038428 LBFGSLineSearch: 1 02:17:28 -87.321341 0.021157 LBFGSLineSearch: 2 02:17:28 -87.321694 0.027301 LBFGSLineSearch: 3 02:17:29 -87.321880 0.018781 LBFGSLineSearch: 4 02:17:30 -87.322003 0.018484 LBFGSLineSearch: 5 02:17:30 -87.322047 0.013481 LBFGSLineSearch: 6 02:17:31 -87.322114 0.014115 LBFGSLineSearch: 7 02:17:32 -87.322167 0.011459 LBFGSLineSearch: 8 02:17:32 -87.322188 0.007931 LBFGSLineSearch: 9 02:17:33 -87.322201 0.005024 LBFGSLineSearch: 10 02:17:35 -87.322208 0.007032 LBFGSLineSearch: 11 02:17:36 -87.322219 0.001981 LBFGSLineSearch: 12 02:17:36 -87.322220 0.001672 LBFGSLineSearch: 13 02:17:37 -87.322222 0.003042 LBFGSLineSearch: 14 02:17:38 -87.322223 0.001155 LBFGSLineSearch: 15 02:17:38 -87.322224 0.000482 LBFGSLineSearch: 16 02:17:39 -87.322224 0.000343 LBFGSLineSearch: 17 02:17:40 -87.322224 0.000455 LBFGSLineSearch: 18 02:17:41 -87.322224 0.000249 LBFGSLineSearch: 19 02:17:41 -87.322224 0.000128 LBFGSLineSearch: 20 02:17:42 -87.322224 0.000098 LBFGSLineSearch: 21 02:17:42 -87.322224 0.000065 LBFGSLineSearch: 22 02:17:43 -87.322224 0.000024 LBFGSLineSearch: 23 02:17:43 -87.322224 0.000022 LBFGSLineSearch: 24 02:17:43 -87.322224 0.000000 Minimization converged after 24 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:50 -87.863874 0.038689 LBFGSLineSearch: 1 02:17:51 -87.864833 0.021052 LBFGSLineSearch: 2 02:17:51 -87.865213 0.027864 LBFGSLineSearch: 3 02:17:51 -87.865408 0.019204 LBFGSLineSearch: 4 02:17:52 -87.865538 0.018522 LBFGSLineSearch: 5 02:17:53 -87.865582 0.013682 LBFGSLineSearch: 6 02:17:54 -87.865650 0.013475 LBFGSLineSearch: 7 02:17:55 -87.865703 0.010785 LBFGSLineSearch: 8 02:17:55 -87.865726 0.008442 LBFGSLineSearch: 9 02:17:56 -87.865740 0.005005 LBFGSLineSearch: 10 02:17:57 -87.865747 0.006780 LBFGSLineSearch: 11 02:17:58 -87.865758 0.002007 LBFGSLineSearch: 12 02:17:59 -87.865758 0.001990 LBFGSLineSearch: 13 02:17:59 -87.865762 0.001694 LBFGSLineSearch: 14 02:18:00 -87.865762 0.001006 LBFGSLineSearch: 15 02:18:00 -87.865762 0.000272 LBFGSLineSearch: 16 02:18:01 -87.865762 0.000279 LBFGSLineSearch: 17 02:18:01 -87.865762 0.000363 LBFGSLineSearch: 18 02:18:02 -87.865762 0.000232 LBFGSLineSearch: 19 02:18:02 -87.865762 0.000221 LBFGSLineSearch: 20 02:18:03 -87.865762 0.000159 LBFGSLineSearch: 21 02:18:04 -87.865762 0.000022 LBFGSLineSearch: 22 02:18:04 -87.865762 0.000019 LBFGSLineSearch: 23 02:18:04 -87.865762 0.000001 Minimization converged after 23 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:12 -88.411213 0.038961 LBFGSLineSearch: 1 02:18:13 -88.412194 0.020928 LBFGSLineSearch: 2 02:18:13 -88.412603 0.028487 LBFGSLineSearch: 3 02:18:14 -88.412810 0.019706 LBFGSLineSearch: 4 02:18:14 -88.412948 0.018594 LBFGSLineSearch: 5 02:18:15 -88.412992 0.013924 LBFGSLineSearch: 6 02:18:15 -88.413062 0.013302 LBFGSLineSearch: 7 02:18:15 -88.413114 0.012921 LBFGSLineSearch: 8 02:18:16 -88.413140 0.009154 LBFGSLineSearch: 9 02:18:17 -88.413155 0.005236 LBFGSLineSearch: 10 02:18:17 -88.413162 0.006500 LBFGSLineSearch: 11 02:18:18 -88.413173 0.002047 LBFGSLineSearch: 12 02:18:18 -88.413173 0.001857 LBFGSLineSearch: 13 02:18:19 -88.413177 0.000712 LBFGSLineSearch: 14 02:18:20 -88.413177 0.000350 LBFGSLineSearch: 15 02:18:21 -88.413177 0.000310 LBFGSLineSearch: 16 02:18:21 -88.413177 0.000156 LBFGSLineSearch: 17 02:18:22 -88.413177 0.000107 LBFGSLineSearch: 18 02:18:23 -88.413177 0.000137 LBFGSLineSearch: 19 02:18:24 -88.413177 0.000021 LBFGSLineSearch: 20 02:18:25 -88.413177 0.000019 LBFGSLineSearch: 21 02:18:25 -88.413177 0.000002 Minimization converged after 21 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:32 -88.962585 0.039243 LBFGSLineSearch: 1 02:18:33 -88.963590 0.020803 LBFGSLineSearch: 2 02:18:33 -88.964031 0.029197 LBFGSLineSearch: 3 02:18:34 -88.964251 0.020412 LBFGSLineSearch: 4 02:18:35 -88.964399 0.018703 LBFGSLineSearch: 5 02:18:35 -88.964444 0.014209 LBFGSLineSearch: 6 02:18:35 -88.964516 0.013639 LBFGSLineSearch: 7 02:18:36 -88.964568 0.014873 LBFGSLineSearch: 8 02:18:37 -88.964598 0.010030 LBFGSLineSearch: 9 02:18:38 -88.964614 0.005396 LBFGSLineSearch: 10 02:18:39 -88.964621 0.006233 LBFGSLineSearch: 11 02:18:39 -88.964631 0.002101 LBFGSLineSearch: 12 02:18:40 -88.964632 0.001956 LBFGSLineSearch: 13 02:18:41 -88.964633 0.002315 LBFGSLineSearch: 14 02:18:42 -88.964636 0.000440 LBFGSLineSearch: 15 02:18:42 -88.964636 0.000410 LBFGSLineSearch: 16 02:18:43 -88.964636 0.000322 LBFGSLineSearch: 17 02:18:44 -88.964636 0.000279 LBFGSLineSearch: 18 02:18:44 -88.964636 0.000141 LBFGSLineSearch: 19 02:18:45 -88.964636 0.000101 LBFGSLineSearch: 20 02:18:46 -88.964636 0.000055 LBFGSLineSearch: 21 02:18:47 -88.964636 0.000061 LBFGSLineSearch: 22 02:18:47 -88.964636 0.000018 LBFGSLineSearch: 23 02:18:48 -88.964636 0.000014 LBFGSLineSearch: 24 02:18:49 -88.964636 0.000000 Minimization converged after 24 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:55 -89.518179 0.039539 LBFGSLineSearch: 1 02:18:56 -89.519494 0.038595 LBFGSLineSearch: 2 02:18:56 -89.519885 0.031529 LBFGSLineSearch: 3 02:18:57 -89.520072 0.017894 LBFGSLineSearch: 4 02:18:58 -89.520124 0.015803 LBFGSLineSearch: 5 02:18:59 -89.520197 0.013241 LBFGSLineSearch: 6 02:19:01 -89.520253 0.011974 LBFGSLineSearch: 7 02:19:02 -89.520287 0.009870 LBFGSLineSearch: 8 02:19:03 -89.520307 0.004117 LBFGSLineSearch: 9 02:19:04 -89.520324 0.002408 LBFGSLineSearch: 10 02:19:05 -89.520325 0.002151 LBFGSLineSearch: 11 02:19:06 -89.520326 0.001941 LBFGSLineSearch: 12 02:19:06 -89.520329 0.001701 LBFGSLineSearch: 13 02:19:07 -89.520329 0.001218 LBFGSLineSearch: 14 02:19:07 -89.520330 0.000511 LBFGSLineSearch: 15 02:19:08 -89.520330 0.000413 LBFGSLineSearch: 16 02:19:08 -89.520330 0.000542 LBFGSLineSearch: 17 02:19:09 -89.520330 0.000141 LBFGSLineSearch: 18 02:19:09 -89.520330 0.000125 LBFGSLineSearch: 19 02:19:10 -89.520330 0.000094 LBFGSLineSearch: 20 02:19:10 -89.520330 0.000040 LBFGSLineSearch: 21 02:19:11 -89.520330 0.000027 LBFGSLineSearch: 22 02:19:11 -89.520330 0.000031 LBFGSLineSearch: 23 02:19:12 -89.520330 0.000009 Minimization converged after 23 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:18 -90.078211 0.039856 LBFGSLineSearch: 1 02:19:19 -90.079584 0.039325 LBFGSLineSearch: 2 02:19:20 -90.080005 0.032339 LBFGSLineSearch: 3 02:19:21 -90.080206 0.018130 LBFGSLineSearch: 4 02:19:21 -90.080261 0.016317 LBFGSLineSearch: 5 02:19:22 -90.080338 0.013644 LBFGSLineSearch: 6 02:19:22 -90.080395 0.012337 LBFGSLineSearch: 7 02:19:23 -90.080432 0.009933 LBFGSLineSearch: 8 02:19:23 -90.080454 0.004125 LBFGSLineSearch: 9 02:19:24 -90.080469 0.003631 LBFGSLineSearch: 10 02:19:24 -90.080472 0.002262 LBFGSLineSearch: 11 02:19:25 -90.080472 0.002093 LBFGSLineSearch: 12 02:19:25 -90.080475 0.001962 LBFGSLineSearch: 13 02:19:25 -90.080476 0.001976 LBFGSLineSearch: 14 02:19:26 -90.080477 0.001019 LBFGSLineSearch: 15 02:19:27 -90.080477 0.000497 LBFGSLineSearch: 16 02:19:27 -90.080477 0.000549 LBFGSLineSearch: 17 02:19:28 -90.080477 0.000200 LBFGSLineSearch: 18 02:19:29 -90.080477 0.000162 LBFGSLineSearch: 19 02:19:29 -90.080477 0.000141 LBFGSLineSearch: 20 02:19:30 -90.080477 0.000104 LBFGSLineSearch: 21 02:19:30 -90.080477 0.000080 LBFGSLineSearch: 22 02:19:30 -90.080477 0.000015 LBFGSLineSearch: 23 02:19:31 -90.080477 0.000013 LBFGSLineSearch: 24 02:19:32 -90.080477 0.000001 Minimization converged after 24 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:38 -90.642932 0.040176 LBFGSLineSearch: 1 02:19:39 -90.644368 0.040109 LBFGSLineSearch: 2 02:19:40 -90.644826 0.033277 LBFGSLineSearch: 3 02:19:40 -90.645043 0.018414 LBFGSLineSearch: 4 02:19:41 -90.645101 0.016893 LBFGSLineSearch: 5 02:19:41 -90.645184 0.014120 LBFGSLineSearch: 6 02:19:42 -90.645242 0.012687 LBFGSLineSearch: 7 02:19:42 -90.645285 0.010012 LBFGSLineSearch: 8 02:19:43 -90.645307 0.004195 LBFGSLineSearch: 9 02:19:45 -90.645321 0.005203 LBFGSLineSearch: 10 02:19:45 -90.645325 0.002332 LBFGSLineSearch: 11 02:19:46 -90.645326 0.002283 LBFGSLineSearch: 12 02:19:47 -90.645327 0.002213 LBFGSLineSearch: 13 02:19:47 -90.645330 0.002598 LBFGSLineSearch: 14 02:19:48 -90.645331 0.000558 LBFGSLineSearch: 15 02:19:49 -90.645331 0.000327 LBFGSLineSearch: 16 02:19:49 -90.645331 0.000222 LBFGSLineSearch: 17 02:19:51 -90.645331 0.000228 LBFGSLineSearch: 18 02:19:52 -90.645331 0.000141 LBFGSLineSearch: 19 02:19:53 -90.645332 0.000060 LBFGSLineSearch: 20 02:19:54 -90.645332 0.000015 LBFGSLineSearch: 21 02:19:55 -90.645332 0.000002 Minimization converged after 21 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:02 -91.212634 0.040523 LBFGSLineSearch: 1 02:20:02 -91.214141 0.040901 LBFGSLineSearch: 2 02:20:03 -91.214643 0.034355 LBFGSLineSearch: 3 02:20:03 -91.214880 0.018749 LBFGSLineSearch: 4 02:20:04 -91.214942 0.017539 LBFGSLineSearch: 5 02:20:04 -91.215032 0.014665 LBFGSLineSearch: 6 02:20:05 -91.215093 0.013359 LBFGSLineSearch: 7 02:20:05 -91.215140 0.010083 LBFGSLineSearch: 8 02:20:05 -91.215164 0.004342 LBFGSLineSearch: 9 02:20:06 -91.215172 0.004187 LBFGSLineSearch: 10 02:20:06 -91.215182 0.003154 LBFGSLineSearch: 11 02:20:07 -91.215184 0.002560 LBFGSLineSearch: 12 02:20:07 -91.215185 0.002169 LBFGSLineSearch: 13 02:20:09 -91.215186 0.002952 LBFGSLineSearch: 14 02:20:09 -91.215189 0.002144 LBFGSLineSearch: 15 02:20:10 -91.215189 0.000667 LBFGSLineSearch: 16 02:20:11 -91.215189 0.000394 LBFGSLineSearch: 17 02:20:12 -91.215190 0.000285 LBFGSLineSearch: 18 02:20:14 -91.215190 0.000311 LBFGSLineSearch: 19 02:20:15 -91.215190 0.000195 LBFGSLineSearch: 20 02:20:16 -91.215190 0.000194 LBFGSLineSearch: 21 02:20:17 -91.215190 0.000075 LBFGSLineSearch: 22 02:20:18 -91.215190 0.000014 LBFGSLineSearch: 23 02:20:18 -91.215190 0.000002 Minimization converged after 23 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:26 -91.787661 0.040891 LBFGSLineSearch: 1 02:20:27 -91.789247 0.041831 LBFGSLineSearch: 2 02:20:28 -91.789802 0.035648 LBFGSLineSearch: 3 02:20:29 -91.790064 0.019151 LBFGSLineSearch: 4 02:20:30 -91.790132 0.018268 LBFGSLineSearch: 5 02:20:32 -91.790230 0.015314 LBFGSLineSearch: 6 02:20:33 -91.790296 0.014470 LBFGSLineSearch: 7 02:20:33 -91.790349 0.010197 LBFGSLineSearch: 8 02:20:34 -91.790374 0.004583 LBFGSLineSearch: 9 02:20:35 -91.790380 0.005714 LBFGSLineSearch: 10 02:20:36 -91.790395 0.002929 LBFGSLineSearch: 11 02:20:36 -91.790397 0.002227 LBFGSLineSearch: 12 02:20:38 -91.790399 0.002644 LBFGSLineSearch: 13 02:20:39 -91.790402 0.000886 LBFGSLineSearch: 14 02:20:39 -91.790402 0.000833 LBFGSLineSearch: 15 02:20:40 -91.790402 0.000447 LBFGSLineSearch: 16 02:20:41 -91.790402 0.000383 LBFGSLineSearch: 17 02:20:41 -91.790402 0.000671 LBFGSLineSearch: 18 02:20:42 -91.790402 0.000236 LBFGSLineSearch: 19 02:20:43 -91.790402 0.000016 LBFGSLineSearch: 20 02:20:44 -91.790402 0.000015 LBFGSLineSearch: 21 02:20:45 -91.790402 0.000003 Minimization converged after 21 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:51 -92.368427 0.041288 LBFGSLineSearch: 1 02:20:52 -92.370103 0.042799 LBFGSLineSearch: 2 02:20:52 -92.370726 0.037208 LBFGSLineSearch: 3 02:20:53 -92.371020 0.019638 LBFGSLineSearch: 4 02:20:54 -92.371094 0.019001 LBFGSLineSearch: 5 02:20:55 -92.371202 0.017152 LBFGSLineSearch: 6 02:20:56 -92.371277 0.015875 LBFGSLineSearch: 7 02:20:57 -92.371336 0.011555 LBFGSLineSearch: 8 02:20:57 -92.371362 0.004667 LBFGSLineSearch: 9 02:20:58 -92.371368 0.004631 LBFGSLineSearch: 10 02:20:58 -92.371387 0.003164 LBFGSLineSearch: 11 02:20:59 -92.371389 0.002338 LBFGSLineSearch: 12 02:21:00 -92.371390 0.002275 LBFGSLineSearch: 13 02:21:00 -92.371393 0.001147 LBFGSLineSearch: 14 02:21:01 -92.371394 0.000978 LBFGSLineSearch: 15 02:21:01 -92.371395 0.000789 LBFGSLineSearch: 16 02:21:02 -92.371395 0.000546 LBFGSLineSearch: 17 02:21:03 -92.371395 0.000446 LBFGSLineSearch: 18 02:21:03 -92.371395 0.000395 LBFGSLineSearch: 19 02:21:04 -92.371395 0.000276 LBFGSLineSearch: 20 02:21:05 -92.371395 0.000222 LBFGSLineSearch: 21 02:21:05 -92.371395 0.000015 LBFGSLineSearch: 22 02:21:06 -92.371395 0.000019 LBFGSLineSearch: 23 02:21:07 -92.371395 0.000000 Minimization converged after 23 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:14 -92.955445 0.041718 LBFGSLineSearch: 1 02:21:14 -92.957225 0.044546 LBFGSLineSearch: 2 02:21:15 -92.957938 0.039220 LBFGSLineSearch: 3 02:21:15 -92.958275 0.020247 LBFGSLineSearch: 4 02:21:16 -92.958358 0.019883 LBFGSLineSearch: 5 02:21:17 -92.958475 0.023540 LBFGSLineSearch: 6 02:21:17 -92.958569 0.016850 LBFGSLineSearch: 7 02:21:18 -92.958632 0.013351 LBFGSLineSearch: 8 02:21:20 -92.958659 0.006122 LBFGSLineSearch: 9 02:21:21 -92.958669 0.005213 LBFGSLineSearch: 10 02:21:22 -92.958690 0.003311 LBFGSLineSearch: 11 02:21:23 -92.958692 0.003011 LBFGSLineSearch: 12 02:21:24 -92.958694 0.002428 LBFGSLineSearch: 13 02:21:24 -92.958695 0.002914 LBFGSLineSearch: 14 02:21:25 -92.958698 0.001479 LBFGSLineSearch: 15 02:21:26 -92.958699 0.001115 LBFGSLineSearch: 16 02:21:27 -92.958700 0.001065 LBFGSLineSearch: 17 02:21:28 -92.958700 0.000895 LBFGSLineSearch: 18 02:21:28 -92.958700 0.000460 LBFGSLineSearch: 19 02:21:29 -92.958700 0.000507 LBFGSLineSearch: 20 02:21:29 -92.958701 0.000368 LBFGSLineSearch: 21 02:21:30 -92.958701 0.000283 LBFGSLineSearch: 22 02:21:30 -92.958701 0.000372 LBFGSLineSearch: 23 02:21:31 -92.958701 0.000226 LBFGSLineSearch: 24 02:21:31 -92.958701 0.000035 LBFGSLineSearch: 25 02:21:32 -92.958701 0.000017 LBFGSLineSearch: 26 02:21:32 -92.958701 0.000012 LBFGSLineSearch: 27 02:21:32 -92.958701 0.000000 Minimization converged after 27 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:39 -93.549377 0.042191 LBFGSLineSearch: 1 02:21:40 -93.551279 0.047007 LBFGSLineSearch: 2 02:21:40 -93.552130 0.039897 LBFGSLineSearch: 3 02:21:42 -93.552521 0.022415 LBFGSLineSearch: 4 02:21:42 -93.552606 0.025507 LBFGSLineSearch: 5 02:21:43 -93.552716 0.022551 LBFGSLineSearch: 6 02:21:43 -93.552900 0.015945 LBFGSLineSearch: 7 02:21:44 -93.552972 0.011777 LBFGSLineSearch: 8 02:21:45 -93.553004 0.006070 LBFGSLineSearch: 9 02:21:46 -93.553012 0.006101 LBFGSLineSearch: 10 02:21:46 -93.553040 0.004043 LBFGSLineSearch: 11 02:21:47 -93.553044 0.002784 LBFGSLineSearch: 12 02:21:48 -93.553045 0.002321 LBFGSLineSearch: 13 02:21:49 -93.553051 0.001504 LBFGSLineSearch: 14 02:21:49 -93.553052 0.001524 LBFGSLineSearch: 15 02:21:49 -93.553054 0.000736 LBFGSLineSearch: 16 02:21:50 -93.553054 0.000715 LBFGSLineSearch: 17 02:21:51 -93.553054 0.000383 LBFGSLineSearch: 18 02:21:52 -93.553054 0.000564 LBFGSLineSearch: 19 02:21:53 -93.553055 0.000021 LBFGSLineSearch: 20 02:21:53 -93.553055 0.000024 LBFGSLineSearch: 21 02:21:54 -93.553055 0.000000 Minimization converged after 21 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:22:01 -94.151277 0.042730 LBFGSLineSearch: 1 02:22:02 -94.153324 0.047893 LBFGSLineSearch: 2 02:22:02 -94.154315 0.048287 LBFGSLineSearch: 3 02:22:03 -94.154788 0.032443 LBFGSLineSearch: 4 02:22:03 -94.154922 0.022130 LBFGSLineSearch: 5 02:22:04 -94.155061 0.023253 LBFGSLineSearch: 6 02:22:04 -94.155170 0.026861 LBFGSLineSearch: 7 02:22:05 -94.155319 0.025037 LBFGSLineSearch: 8 02:22:05 -94.155454 0.013696 LBFGSLineSearch: 9 02:22:06 -94.155501 0.008974 LBFGSLineSearch: 10 02:22:06 -94.155518 0.007059 LBFGSLineSearch: 11 02:22:07 -94.155532 0.008394 LBFGSLineSearch: 12 02:22:08 -94.155553 0.003121 LBFGSLineSearch: 13 02:22:08 -94.155555 0.002534 LBFGSLineSearch: 14 02:22:09 -94.155558 0.003193 LBFGSLineSearch: 15 02:22:10 -94.155562 0.001693 LBFGSLineSearch: 16 02:22:11 -94.155564 0.001664 LBFGSLineSearch: 17 02:22:11 -94.155566 0.000629 LBFGSLineSearch: 18 02:22:12 -94.155566 0.000665 LBFGSLineSearch: 19 02:22:13 -94.155566 0.000763 LBFGSLineSearch: 20 02:22:13 -94.155567 0.000214 LBFGSLineSearch: 21 02:22:14 -94.155567 0.000232 LBFGSLineSearch: 22 02:22:14 -94.155567 0.000163 LBFGSLineSearch: 23 02:22:15 -94.155567 0.000012 LBFGSLineSearch: 24 02:22:15 -94.155567 0.000006 Minimization converged after 24 steps. Pressure: -26.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:22:22 -94.762635 0.043364 LBFGSLineSearch: 1 02:22:23 -94.764856 0.049266 LBFGSLineSearch: 2 02:22:23 -94.765915 0.057054 LBFGSLineSearch: 3 02:22:24 -94.766735 0.046500 LBFGSLineSearch: 4 02:22:24 -94.766995 0.025286 LBFGSLineSearch: 5 02:22:25 -94.767236 0.043121 LBFGSLineSearch: 6 02:22:26 -94.767578 0.023323 LBFGSLineSearch: 7 02:22:26 -94.767721 0.015790 LBFGSLineSearch: 8 02:22:27 -94.767785 0.013458 LBFGSLineSearch: 9 02:22:28 -94.767829 0.013150 LBFGSLineSearch: 10 02:22:28 -94.767871 0.008401 LBFGSLineSearch: 11 02:22:29 -94.767895 0.009397 LBFGSLineSearch: 12 02:22:30 -94.767925 0.003826 LBFGSLineSearch: 13 02:22:31 -94.767928 0.002506 LBFGSLineSearch: 14 02:22:32 -94.767929 0.002323 LBFGSLineSearch: 15 02:22:32 -94.767933 0.003195 LBFGSLineSearch: 16 02:22:33 -94.767937 0.002348 LBFGSLineSearch: 17 02:22:33 -94.767938 0.001761 LBFGSLineSearch: 18 02:22:34 -94.767939 0.001553 LBFGSLineSearch: 19 02:22:35 -94.767940 0.002713 LBFGSLineSearch: 20 02:22:35 -94.767942 0.000547 LBFGSLineSearch: 21 02:22:37 -94.767942 0.000593 LBFGSLineSearch: 22 02:22:37 -94.767942 0.000482 LBFGSLineSearch: 23 02:22:39 -94.767942 0.000500 LBFGSLineSearch: 24 02:22:40 -94.767942 0.000006 Minimization converged after 24 steps. Pressure: -27.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:22:46 -95.386185 0.044163 LBFGSLineSearch: 1 02:22:48 -95.388626 0.051617 LBFGSLineSearch: 2 02:22:49 -95.389798 0.071289 LBFGSLineSearch: 3 02:22:51 -95.391544 0.061087 LBFGSLineSearch: 4 02:22:52 -95.392082 0.033104 LBFGSLineSearch: 5 02:22:52 -95.392391 0.036793 LBFGSLineSearch: 6 02:22:54 -95.392908 0.083170 LBFGSLineSearch: 7 02:22:54 -95.393819 0.030213 LBFGSLineSearch: 8 02:22:55 -95.394268 0.030298 LBFGSLineSearch: 9 02:22:55 -95.394541 0.028526 LBFGSLineSearch: 10 02:22:56 -95.705108 1.582763 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 10 steps. Final forces: [[ 1.27184073e-01 -4.14608931e-02 6.52849699e-01] [-1.27184073e-01 -4.14608931e-02 -6.52849699e-01] [-1.27184073e-01 4.14608931e-02 -6.52849699e-01] [ 1.27184073e-01 4.14608931e-02 6.52849699e-01] [-6.49040358e-17 1.46383723e+00 -1.05696706e-17] [ 2.86948641e-16 -1.46383723e+00 1.75085645e-17] [-1.07564253e-01 1.82165816e-01 -2.03859927e-02] [ 1.07564253e-01 1.82165816e-01 2.03859927e-02] [ 1.07564253e-01 -1.82165816e-01 2.03859927e-02] [-1.07564253e-01 -1.82165816e-01 -2.03859927e-02] [-1.71993993e-01 -5.60389892e-01 -3.28556426e-01] [ 1.71993993e-01 -5.60389892e-01 3.28556426e-01] [ 1.71993993e-01 5.60389892e-01 3.28556426e-01] [-1.71993993e-01 5.60389892e-01 -3.28556426e-01]] Final stress: [1.49083373e-01 1.32469051e-01 1.82298024e-01 6.32195822e-17 5.95187286e-03 6.47463353e-18] Pressure: -27.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:23:04 -96.434413 1.463837 LBFGSLineSearch: 1 02:23:05 -96.778893 0.830674 LBFGSLineSearch: 2 02:23:05 -96.851542 0.670122 LBFGSLineSearch: 3 02:23:05 -96.955622 0.644516 LBFGSLineSearch: 4 02:23:06 -97.274344 0.802020 LBFGSLineSearch: 5 02:23:06 -97.422730 0.627797 LBFGSLineSearch: 6 02:23:07 -97.500200 0.597017 LBFGSLineSearch: 7 02:23:07 -97.653756 1.270216 LBFGSLineSearch: 8 02:23:09 -113.542436 6.090179 LBFGSLineSearch: 9 02:23:10 -113.548436 6.753141 LBFGSLineSearch: 10 02:23:11 -117.792566 4.637031 Failed to get energy or crystal structure at pressure -27.5 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')