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)? [ { "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "instance-id": 1, "prototype-label": { "source-value": "A3B7_hP20_186_c_b2c" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 6.70624250154065, "source-unit": "angstrom", "si-unit": "m", "si-value": 6.706242501540651e-10 }, "parameter-names": { "source-value": [ "c/a", "z1", "x2", "z2", "x3", "z3", "x4", "z4" ] }, "parameter-values": { "source-value": [ 0.6838522384432741, 0.3975936611161264, 0.8291252219311818, 0.6710046622193224, 0.16126280750791414, 0.5904725253008027, 0.5550846879010728, 0.42088518573216804 ] }, "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_301947847048_000" ] ] }, "coordinates-file": { "source-value": "instance-1.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-1.poscar" }, "meta": { "uuid": "TE_468360230576_003-and-MO_427873955970_002-1753137222-tr", "path": "tr/TE_468360230576_003-and-MO_427873955970_002-1753137222-tr", "type": "tr", "_id": "TE_468360230576_003-and-MO_427873955970_002-1753137222-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "short-id": "TE_468360230576_003", "kimid-prefix": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe", "kimid-typecode": "te", "kimid-number": "468360230576", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe", "type": "te", "kimnum": "468360230576", "version": 3, "shortcode": "TE_468360230576", "kimcode": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "path": "te/EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "approved": true, "_id": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_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 A3B7_hP20_186_c_b2c 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 A3B7_hP20_186_c_b2c at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used:\na (angstrom): 7.381, c/a: 0.60928059, z1: 0.88950387, x2: 0.18622834, z2: 0.68382584, x3: 0.54203935, z3: 0.8963373, x4: 0.12643743, z4: 0.10491075, obtained from OpenKIM Reference Data item RD_301947847048_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": "2025-07-21 22:27:27.908516" }, "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_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "model": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002", "domain": "openkim.org", "test-result-id": "TE_468360230576_003-and-MO_427873955970_002-1753137222-tr", "created_on": "2025-07-21 23:13:34.210383", "dependencies": [] }, "created_on": "2025-07-21 23:13:34.210383", "inserted_on": "2025-07-21 23:21:26.108218", "latest": true } ] NOTE: The configuration you provided has a maximum force component 0.00017360991847514828 eV/angstrom. 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 00:05:36 -99.175410 0.027882 LBFGSLineSearch: 1 00:05:36 -99.175866 0.009011 LBFGSLineSearch: 2 00:05:38 -99.175929 0.005541 LBFGSLineSearch: 3 00:05:39 -99.175939 0.002888 LBFGSLineSearch: 4 00:05:39 -99.175941 0.001457 LBFGSLineSearch: 5 00:05:40 -99.175941 0.001068 LBFGSLineSearch: 6 00:05:40 -99.175941 0.000908 LBFGSLineSearch: 7 00:05:41 -99.175941 0.000807 LBFGSLineSearch: 8 00:05:43 -99.175941 0.000675 LBFGSLineSearch: 9 00:05:47 -99.175941 0.000471 LBFGSLineSearch: 10 00:05:49 -99.175941 0.000184 LBFGSLineSearch: 11 00:05:51 -99.175941 0.000044 LBFGSLineSearch: 12 00:05:54 -99.175941 0.000019 LBFGSLineSearch: 13 00:05:57 -99.175941 0.000003 Minimization converged after 13 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:06:05 -99.107807 0.003406 LBFGSLineSearch: 1 00:06:06 -99.107814 0.001557 LBFGSLineSearch: 2 00:06:07 -99.107815 0.000674 LBFGSLineSearch: 3 00:06:07 -99.107815 0.000424 LBFGSLineSearch: 4 00:06:08 -99.107815 0.000171 LBFGSLineSearch: 5 00:06:08 -99.107815 0.000106 LBFGSLineSearch: 6 00:06:09 -99.107815 0.000122 LBFGSLineSearch: 7 00:06:10 -99.107815 0.000090 LBFGSLineSearch: 8 00:06:11 -99.107815 0.000045 LBFGSLineSearch: 9 00:06:14 -99.107815 0.000041 LBFGSLineSearch: 10 00:06:19 -99.107815 0.000016 LBFGSLineSearch: 11 00:06:25 -99.107815 0.000004 Minimization converged after 11 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:06:34 -99.031355 0.003823 LBFGSLineSearch: 1 00:06:34 -99.031364 0.001771 LBFGSLineSearch: 2 00:06:35 -99.031365 0.000771 LBFGSLineSearch: 3 00:06:35 -99.031365 0.000470 LBFGSLineSearch: 4 00:06:36 -99.031365 0.000192 LBFGSLineSearch: 5 00:06:38 -99.031365 0.000111 LBFGSLineSearch: 6 00:06:38 -99.031365 0.000153 LBFGSLineSearch: 7 00:06:39 -99.031365 0.000107 LBFGSLineSearch: 8 00:06:40 -99.031365 0.000099 LBFGSLineSearch: 9 00:06:40 -99.031365 0.000033 LBFGSLineSearch: 10 00:06:41 -99.031365 0.000017 LBFGSLineSearch: 11 00:06:42 -99.031365 0.000005 Minimization converged after 11 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:06:47 -98.945564 0.004290 LBFGSLineSearch: 1 00:06:49 -98.945575 0.001989 LBFGSLineSearch: 2 00:06:50 -98.945576 0.000868 LBFGSLineSearch: 3 00:06:51 -98.945577 0.000526 LBFGSLineSearch: 4 00:06:52 -98.945577 0.000214 LBFGSLineSearch: 5 00:06:53 -98.945577 0.000122 LBFGSLineSearch: 6 00:06:53 -98.945577 0.000158 LBFGSLineSearch: 7 00:06:54 -98.945577 0.000112 LBFGSLineSearch: 8 00:06:54 -98.945577 0.000086 LBFGSLineSearch: 9 00:06:55 -98.945577 0.000030 LBFGSLineSearch: 10 00:06:56 -98.945577 0.000008 Minimization converged after 10 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:07:03 -98.849296 0.004814 LBFGSLineSearch: 1 00:07:03 -98.849310 0.002237 LBFGSLineSearch: 2 00:07:03 -98.849312 0.000968 LBFGSLineSearch: 3 00:07:04 -98.849312 0.000590 LBFGSLineSearch: 4 00:07:04 -98.849312 0.000240 LBFGSLineSearch: 5 00:07:04 -98.849312 0.000147 LBFGSLineSearch: 6 00:07:04 -98.849312 0.000152 LBFGSLineSearch: 7 00:07:04 -98.849312 0.000136 LBFGSLineSearch: 8 00:07:05 -98.849312 0.000101 LBFGSLineSearch: 9 00:07:05 -98.849312 0.000030 LBFGSLineSearch: 10 00:07:05 -98.849312 0.000008 Minimization converged after 10 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:07:10 -98.741276 0.005402 LBFGSLineSearch: 1 00:07:11 -98.741293 0.002551 LBFGSLineSearch: 2 00:07:12 -98.741296 0.001093 LBFGSLineSearch: 3 00:07:15 -98.741296 0.000677 LBFGSLineSearch: 4 00:07:20 -98.741296 0.000263 LBFGSLineSearch: 5 00:07:20 -98.741296 0.000174 LBFGSLineSearch: 6 00:07:21 -98.741296 0.000157 LBFGSLineSearch: 7 00:07:21 -98.741296 0.000150 LBFGSLineSearch: 8 00:07:21 -98.741296 0.000088 LBFGSLineSearch: 9 00:07:24 -98.741296 0.000019 LBFGSLineSearch: 10 00:07:31 -98.741296 0.000005 Minimization converged after 10 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:07:37 -98.620075 0.006061 LBFGSLineSearch: 1 00:07:38 -98.620096 0.002897 LBFGSLineSearch: 2 00:07:39 -98.620099 0.001225 LBFGSLineSearch: 3 00:07:40 -98.620099 0.000760 LBFGSLineSearch: 4 00:07:41 -98.620100 0.000293 LBFGSLineSearch: 5 00:07:42 -98.620100 0.000203 LBFGSLineSearch: 6 00:07:43 -98.620100 0.000165 LBFGSLineSearch: 7 00:07:43 -98.620100 0.000187 LBFGSLineSearch: 8 00:07:44 -98.620100 0.000116 LBFGSLineSearch: 9 00:07:45 -98.620100 0.000036 LBFGSLineSearch: 10 00:07:46 -98.620100 0.000012 LBFGSLineSearch: 11 00:07:46 -98.620100 0.000005 Minimization converged after 11 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:07:54 -98.484089 0.006802 LBFGSLineSearch: 1 00:07:56 -98.484116 0.003194 LBFGSLineSearch: 2 00:07:58 -98.484120 0.001371 LBFGSLineSearch: 3 00:08:02 -98.484120 0.000838 LBFGSLineSearch: 4 00:08:05 -98.484120 0.000330 LBFGSLineSearch: 5 00:08:11 -98.484120 0.000238 LBFGSLineSearch: 6 00:08:14 -98.484120 0.000177 LBFGSLineSearch: 7 00:08:17 -98.484120 0.000204 LBFGSLineSearch: 8 00:08:18 -98.484120 0.000115 LBFGSLineSearch: 9 00:08:19 -98.484120 0.000052 LBFGSLineSearch: 10 00:08:19 -98.484120 0.000014 LBFGSLineSearch: 11 00:08:19 -98.484120 0.000005 Minimization converged after 11 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:08:26 -98.331524 0.007631 LBFGSLineSearch: 1 00:08:26 -98.331557 0.003520 LBFGSLineSearch: 2 00:08:27 -98.331562 0.001528 LBFGSLineSearch: 3 00:08:27 -98.331563 0.000954 LBFGSLineSearch: 4 00:08:27 -98.331563 0.000364 LBFGSLineSearch: 5 00:08:27 -98.331563 0.000273 LBFGSLineSearch: 6 00:08:28 -98.331563 0.000200 LBFGSLineSearch: 7 00:08:29 -98.331563 0.000220 LBFGSLineSearch: 8 00:08:30 -98.331563 0.000113 LBFGSLineSearch: 9 00:08:31 -98.331563 0.000046 LBFGSLineSearch: 10 00:08:31 -98.331563 0.000017 LBFGSLineSearch: 11 00:08:32 -98.331563 0.000005 Minimization converged after 11 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:08:39 -98.160368 0.008561 LBFGSLineSearch: 1 00:08:39 -98.160410 0.004006 LBFGSLineSearch: 2 00:08:40 -98.160416 0.001716 LBFGSLineSearch: 3 00:08:40 -98.160417 0.001064 LBFGSLineSearch: 4 00:08:41 -98.160417 0.000406 LBFGSLineSearch: 5 00:08:41 -98.160417 0.000303 LBFGSLineSearch: 6 00:08:42 -98.160417 0.000188 LBFGSLineSearch: 7 00:08:45 -98.160417 0.000271 LBFGSLineSearch: 8 00:08:45 -98.160417 0.000167 LBFGSLineSearch: 9 00:08:46 -98.160417 0.000176 LBFGSLineSearch: 10 00:08:46 -98.160417 0.000101 LBFGSLineSearch: 11 00:08:47 -98.160417 0.000026 LBFGSLineSearch: 12 00:08:48 -98.160417 0.000012 LBFGSLineSearch: 13 00:08:48 -98.160417 0.000004 Minimization converged after 13 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:08:56 -97.968367 0.009604 LBFGSLineSearch: 1 00:08:56 -97.968421 0.004460 LBFGSLineSearch: 2 00:08:57 -97.968428 0.001910 LBFGSLineSearch: 3 00:08:57 -97.968429 0.001196 LBFGSLineSearch: 4 00:08:58 -97.968429 0.000451 LBFGSLineSearch: 5 00:08:58 -97.968429 0.000336 LBFGSLineSearch: 6 00:08:58 -97.968429 0.000220 LBFGSLineSearch: 7 00:08:58 -97.968429 0.000289 LBFGSLineSearch: 8 00:08:59 -97.968429 0.000201 LBFGSLineSearch: 9 00:08:59 -97.968429 0.000211 LBFGSLineSearch: 10 00:08:59 -97.968429 0.000059 LBFGSLineSearch: 11 00:08:59 -97.968429 0.000023 LBFGSLineSearch: 12 00:08:59 -97.968429 0.000006 Minimization converged after 12 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:09:06 -97.753000 0.010771 LBFGSLineSearch: 1 00:09:09 -97.753067 0.004989 LBFGSLineSearch: 2 00:09:10 -97.753077 0.002142 LBFGSLineSearch: 3 00:09:11 -97.753078 0.001341 LBFGSLineSearch: 4 00:09:14 -97.753078 0.000497 LBFGSLineSearch: 5 00:09:15 -97.753078 0.000369 LBFGSLineSearch: 6 00:09:15 -97.753078 0.000254 LBFGSLineSearch: 7 00:09:16 -97.753078 0.000305 LBFGSLineSearch: 8 00:09:16 -97.753078 0.000243 LBFGSLineSearch: 9 00:09:16 -97.753078 0.000077 LBFGSLineSearch: 10 00:09:16 -97.753078 0.000032 LBFGSLineSearch: 11 00:09:17 -97.753078 0.000011 LBFGSLineSearch: 12 00:09:17 -97.753078 0.000003 Minimization converged after 12 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:09:24 -97.511442 0.012082 LBFGSLineSearch: 1 00:09:26 -97.511526 0.005586 LBFGSLineSearch: 2 00:09:27 -97.511538 0.002383 LBFGSLineSearch: 3 00:09:29 -97.511539 0.001519 LBFGSLineSearch: 4 00:09:30 -97.511540 0.000549 LBFGSLineSearch: 5 00:09:31 -97.511540 0.000407 LBFGSLineSearch: 6 00:09:33 -97.511540 0.000293 LBFGSLineSearch: 7 00:09:35 -97.511540 0.000324 LBFGSLineSearch: 8 00:09:37 -97.511540 0.000266 LBFGSLineSearch: 9 00:09:38 -97.511540 0.000099 LBFGSLineSearch: 10 00:09:42 -97.511540 0.000025 LBFGSLineSearch: 11 00:09:42 -97.511540 0.000009 Minimization converged after 11 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:09:48 -97.240532 0.013552 LBFGSLineSearch: 1 00:09:49 -97.240637 0.006279 LBFGSLineSearch: 2 00:09:49 -97.240651 0.002679 LBFGSLineSearch: 3 00:09:49 -97.240654 0.001703 LBFGSLineSearch: 4 00:09:50 -97.240654 0.000605 LBFGSLineSearch: 5 00:09:51 -97.240654 0.000447 LBFGSLineSearch: 6 00:09:52 -97.240654 0.000334 LBFGSLineSearch: 7 00:09:53 -97.240654 0.000343 LBFGSLineSearch: 8 00:09:54 -97.240654 0.000302 LBFGSLineSearch: 9 00:09:58 -97.240654 0.000101 LBFGSLineSearch: 10 00:10:04 -97.240654 0.000027 LBFGSLineSearch: 11 00:10:11 -97.240654 0.000008 Minimization converged after 11 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:10:20 -96.936733 0.015196 LBFGSLineSearch: 1 00:10:21 -96.936865 0.007035 LBFGSLineSearch: 2 00:10:21 -96.936883 0.002984 LBFGSLineSearch: 3 00:10:21 -96.936886 0.001910 LBFGSLineSearch: 4 00:10:22 -96.936886 0.000666 LBFGSLineSearch: 5 00:10:22 -96.936886 0.000490 LBFGSLineSearch: 6 00:10:23 -96.936886 0.000377 LBFGSLineSearch: 7 00:10:23 -96.936886 0.000367 LBFGSLineSearch: 8 00:10:24 -96.936886 0.000328 LBFGSLineSearch: 9 00:10:25 -96.936886 0.000119 LBFGSLineSearch: 10 00:10:25 -96.936886 0.000044 LBFGSLineSearch: 11 00:10:27 -96.936886 0.000014 LBFGSLineSearch: 12 00:10:29 -96.936886 0.000004 Minimization converged after 12 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:10:35 -96.596090 0.017042 LBFGSLineSearch: 1 00:10:37 -96.596257 0.007909 LBFGSLineSearch: 2 00:10:38 -96.596279 0.003330 LBFGSLineSearch: 3 00:10:39 -96.596282 0.002149 LBFGSLineSearch: 4 00:10:40 -96.596282 0.000733 LBFGSLineSearch: 5 00:10:41 -96.596283 0.000536 LBFGSLineSearch: 6 00:10:41 -96.596283 0.000422 LBFGSLineSearch: 7 00:10:42 -96.596283 0.000397 LBFGSLineSearch: 8 00:10:43 -96.596283 0.000355 LBFGSLineSearch: 9 00:10:43 -96.596283 0.000161 LBFGSLineSearch: 10 00:10:43 -96.596283 0.000062 LBFGSLineSearch: 11 00:10:44 -96.596283 0.000015 LBFGSLineSearch: 12 00:10:44 -96.596283 0.000008 Minimization converged after 12 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:10:52 -96.214184 0.019106 LBFGSLineSearch: 1 00:10:53 -96.214393 0.008880 LBFGSLineSearch: 2 00:10:54 -96.214419 0.003724 LBFGSLineSearch: 3 00:10:56 -96.214424 0.002400 LBFGSLineSearch: 4 00:10:56 -96.214424 0.000803 LBFGSLineSearch: 5 00:10:57 -96.214424 0.000583 LBFGSLineSearch: 6 00:10:57 -96.214424 0.000469 LBFGSLineSearch: 7 00:10:57 -96.214424 0.000431 LBFGSLineSearch: 8 00:10:57 -96.214424 0.000384 LBFGSLineSearch: 9 00:10:57 -96.214425 0.000165 LBFGSLineSearch: 10 00:10:58 -96.214425 0.000097 LBFGSLineSearch: 11 00:10:58 -96.214425 0.000033 LBFGSLineSearch: 12 00:10:58 -96.214425 0.000010 Minimization converged after 12 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:11:07 -95.786073 0.021417 LBFGSLineSearch: 1 00:11:07 -95.786335 0.009923 LBFGSLineSearch: 2 00:11:08 -95.786368 0.004151 LBFGSLineSearch: 3 00:11:08 -95.786373 0.002695 LBFGSLineSearch: 4 00:11:08 -95.786374 0.000877 LBFGSLineSearch: 5 00:11:09 -95.786374 0.000633 LBFGSLineSearch: 6 00:11:09 -95.786374 0.000519 LBFGSLineSearch: 7 00:11:09 -95.786374 0.000472 LBFGSLineSearch: 8 00:11:09 -95.786374 0.000416 LBFGSLineSearch: 9 00:11:09 -95.786374 0.000206 LBFGSLineSearch: 10 00:11:10 -95.786374 0.000113 LBFGSLineSearch: 11 00:11:10 -95.786374 0.000043 LBFGSLineSearch: 12 00:11:10 -95.786374 0.000013 LBFGSLineSearch: 13 00:11:11 -95.786374 0.000004 Minimization converged after 13 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:11:17 -95.306241 0.024008 LBFGSLineSearch: 1 00:11:17 -95.306570 0.011156 LBFGSLineSearch: 2 00:11:17 -95.306610 0.004611 LBFGSLineSearch: 3 00:11:18 -95.306617 0.003033 LBFGSLineSearch: 4 00:11:18 -95.306618 0.000956 LBFGSLineSearch: 5 00:11:18 -95.306618 0.000684 LBFGSLineSearch: 6 00:11:19 -95.306618 0.000563 LBFGSLineSearch: 7 00:11:19 -95.306618 0.000514 LBFGSLineSearch: 8 00:11:20 -95.306618 0.000453 LBFGSLineSearch: 9 00:11:21 -95.306618 0.000227 LBFGSLineSearch: 10 00:11:21 -95.306618 0.000148 LBFGSLineSearch: 11 00:11:22 -95.306618 0.000054 LBFGSLineSearch: 12 00:11:22 -95.306618 0.000017 LBFGSLineSearch: 13 00:11:22 -95.306618 0.000005 Minimization converged after 13 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:11:29 -94.768531 0.026905 LBFGSLineSearch: 1 00:11:30 -94.768942 0.012507 LBFGSLineSearch: 2 00:11:30 -94.768992 0.005139 LBFGSLineSearch: 3 00:11:31 -94.768999 0.003402 LBFGSLineSearch: 4 00:11:31 -94.769001 0.001036 LBFGSLineSearch: 5 00:11:31 -94.769001 0.000735 LBFGSLineSearch: 6 00:11:32 -94.769001 0.000603 LBFGSLineSearch: 7 00:11:32 -94.769001 0.000553 LBFGSLineSearch: 8 00:11:33 -94.769001 0.000492 LBFGSLineSearch: 9 00:11:34 -94.769001 0.000262 LBFGSLineSearch: 10 00:11:35 -94.769001 0.000163 LBFGSLineSearch: 11 00:11:35 -94.769001 0.000060 LBFGSLineSearch: 12 00:11:36 -94.769001 0.000020 LBFGSLineSearch: 13 00:11:36 -94.769001 0.000006 Minimization converged after 13 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:11:45 -94.166073 0.030147 LBFGSLineSearch: 1 00:11:46 -94.166587 0.014033 LBFGSLineSearch: 2 00:11:48 -94.166647 0.005725 LBFGSLineSearch: 3 00:11:49 -94.166657 0.003816 LBFGSLineSearch: 4 00:11:49 -94.166659 0.001120 LBFGSLineSearch: 5 00:11:50 -94.166659 0.000785 LBFGSLineSearch: 6 00:11:50 -94.166659 0.000642 LBFGSLineSearch: 7 00:11:50 -94.166659 0.000590 LBFGSLineSearch: 8 00:11:51 -94.166659 0.000529 LBFGSLineSearch: 9 00:11:51 -94.166659 0.000297 LBFGSLineSearch: 10 00:11:51 -94.166659 0.000182 LBFGSLineSearch: 11 00:11:52 -94.166659 0.000066 LBFGSLineSearch: 12 00:11:53 -94.166659 0.000022 LBFGSLineSearch: 13 00:11:54 -94.166659 0.000007 Minimization converged after 13 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:12:00 -93.491209 0.033773 LBFGSLineSearch: 1 00:12:02 -93.491852 0.015749 LBFGSLineSearch: 2 00:12:05 -93.491926 0.006372 LBFGSLineSearch: 3 00:12:05 -93.491937 0.004276 LBFGSLineSearch: 4 00:12:05 -93.491939 0.001203 LBFGSLineSearch: 5 00:12:06 -93.491940 0.000832 LBFGSLineSearch: 6 00:12:06 -93.491940 0.000676 LBFGSLineSearch: 7 00:12:06 -93.491940 0.000623 LBFGSLineSearch: 8 00:12:07 -93.491940 0.000565 LBFGSLineSearch: 9 00:12:07 -93.491940 0.000330 LBFGSLineSearch: 10 00:12:08 -93.491940 0.000204 LBFGSLineSearch: 11 00:12:08 -93.491940 0.000047 LBFGSLineSearch: 12 00:12:08 -93.491940 0.000036 LBFGSLineSearch: 13 00:12:08 -93.491940 0.000014 LBFGSLineSearch: 14 00:12:09 -93.491940 0.000001 Minimization converged after 14 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:12:15 -92.735410 0.037827 LBFGSLineSearch: 1 00:12:15 -92.736213 0.017700 LBFGSLineSearch: 2 00:12:15 -92.736302 0.007085 LBFGSLineSearch: 3 00:12:16 -92.736316 0.004790 LBFGSLineSearch: 4 00:12:16 -92.736319 0.001295 LBFGSLineSearch: 5 00:12:16 -92.736319 0.000876 LBFGSLineSearch: 6 00:12:16 -92.736319 0.000705 LBFGSLineSearch: 7 00:12:16 -92.736319 0.000652 LBFGSLineSearch: 8 00:12:16 -92.736319 0.000599 LBFGSLineSearch: 9 00:12:17 -92.736320 0.000361 LBFGSLineSearch: 10 00:12:17 -92.736320 0.000242 LBFGSLineSearch: 11 00:12:17 -92.736320 0.000049 LBFGSLineSearch: 12 00:12:17 -92.736320 0.000035 LBFGSLineSearch: 13 00:12:18 -92.736320 0.000016 LBFGSLineSearch: 14 00:12:18 -92.736320 0.000001 Minimization converged after 14 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:12:24 -91.889181 0.042357 LBFGSLineSearch: 1 00:12:25 -91.890182 0.019870 LBFGSLineSearch: 2 00:12:26 -91.890290 0.007878 LBFGSLineSearch: 3 00:12:27 -91.890308 0.005359 LBFGSLineSearch: 4 00:12:28 -91.890311 0.001449 LBFGSLineSearch: 5 00:12:29 -91.890311 0.000912 LBFGSLineSearch: 6 00:12:30 -91.890311 0.000728 LBFGSLineSearch: 7 00:12:30 -91.890311 0.000676 LBFGSLineSearch: 8 00:12:30 -91.890311 0.000629 LBFGSLineSearch: 9 00:12:30 -91.890311 0.000387 LBFGSLineSearch: 10 00:12:30 -91.890311 0.000268 LBFGSLineSearch: 11 00:12:31 -91.890311 0.000053 LBFGSLineSearch: 12 00:12:31 -91.890311 0.000031 LBFGSLineSearch: 13 00:12:32 -91.890311 0.000018 LBFGSLineSearch: 14 00:12:32 -91.890311 0.000001 Minimization converged after 14 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:12:38 -90.941962 0.047418 LBFGSLineSearch: 1 00:12:39 -90.943210 0.022308 LBFGSLineSearch: 2 00:12:39 -90.943339 0.008755 LBFGSLineSearch: 3 00:12:39 -90.943360 0.005989 LBFGSLineSearch: 4 00:12:40 -90.943364 0.001618 LBFGSLineSearch: 5 00:12:40 -90.943365 0.000938 LBFGSLineSearch: 6 00:12:40 -90.943365 0.000739 LBFGSLineSearch: 7 00:12:40 -90.943365 0.000689 LBFGSLineSearch: 8 00:12:41 -90.943365 0.000651 LBFGSLineSearch: 9 00:12:41 -90.943365 0.000405 LBFGSLineSearch: 10 00:12:42 -90.943365 0.000295 LBFGSLineSearch: 11 00:12:42 -90.943365 0.000058 LBFGSLineSearch: 12 00:12:42 -90.943365 0.000032 LBFGSLineSearch: 13 00:12:43 -90.943365 0.000018 LBFGSLineSearch: 14 00:12:43 -90.943365 0.000001 Minimization converged after 14 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:12:50 -89.882021 0.053067 LBFGSLineSearch: 1 00:12:51 -89.883574 0.025052 LBFGSLineSearch: 2 00:12:51 -89.883728 0.009728 LBFGSLineSearch: 3 00:12:52 -89.883754 0.006683 LBFGSLineSearch: 4 00:12:52 -89.883758 0.001804 LBFGSLineSearch: 5 00:12:52 -89.883759 0.001016 LBFGSLineSearch: 6 00:12:53 -89.883759 0.000736 LBFGSLineSearch: 7 00:12:53 -89.883759 0.000689 LBFGSLineSearch: 8 00:12:54 -89.883759 0.000663 LBFGSLineSearch: 9 00:12:55 -89.883759 0.000413 LBFGSLineSearch: 10 00:12:57 -89.883759 0.000323 LBFGSLineSearch: 11 00:12:59 -89.883759 0.000069 LBFGSLineSearch: 12 00:13:01 -89.883759 0.000034 LBFGSLineSearch: 13 00:13:03 -89.883759 0.000013 LBFGSLineSearch: 14 00:13:04 -89.883759 0.000001 Minimization converged after 14 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:13:11 -88.696333 0.059371 LBFGSLineSearch: 1 00:13:12 -88.698264 0.028141 LBFGSLineSearch: 2 00:13:12 -88.698446 0.010804 LBFGSLineSearch: 3 00:13:13 -88.698477 0.007442 LBFGSLineSearch: 4 00:13:13 -88.698483 0.002007 LBFGSLineSearch: 5 00:13:14 -88.698483 0.001125 LBFGSLineSearch: 6 00:13:14 -88.698484 0.000714 LBFGSLineSearch: 7 00:13:15 -88.698484 0.000673 LBFGSLineSearch: 8 00:13:16 -88.698484 0.000660 LBFGSLineSearch: 9 00:13:16 -88.698484 0.000406 LBFGSLineSearch: 10 00:13:17 -88.698484 0.000351 LBFGSLineSearch: 11 00:13:17 -88.698484 0.000092 LBFGSLineSearch: 12 00:13:19 -88.698484 0.000039 LBFGSLineSearch: 13 00:13:20 -88.698484 0.000007 Minimization converged after 13 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:13:29 -87.370456 0.066400 LBFGSLineSearch: 1 00:13:30 -87.372853 0.031567 LBFGSLineSearch: 2 00:13:30 -87.373067 0.011980 LBFGSLineSearch: 3 00:13:31 -87.373104 0.008264 LBFGSLineSearch: 4 00:13:31 -87.373111 0.002225 LBFGSLineSearch: 5 00:13:32 -87.373112 0.001242 LBFGSLineSearch: 6 00:13:32 -87.373112 0.000667 LBFGSLineSearch: 7 00:13:33 -87.373112 0.000635 LBFGSLineSearch: 8 00:13:34 -87.373112 0.000637 LBFGSLineSearch: 9 00:13:35 -87.373113 0.000423 LBFGSLineSearch: 10 00:13:37 -87.373113 0.000373 LBFGSLineSearch: 11 00:13:40 -87.373113 0.000117 LBFGSLineSearch: 12 00:13:43 -87.373113 0.000052 LBFGSLineSearch: 13 00:13:45 -87.373113 0.000007 Minimization converged after 13 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:13:52 -85.888395 0.074236 LBFGSLineSearch: 1 00:13:52 -85.891365 0.035453 LBFGSLineSearch: 2 00:13:53 -85.891615 0.013299 LBFGSLineSearch: 3 00:13:54 -85.891659 0.009152 LBFGSLineSearch: 4 00:13:56 -85.891668 0.002460 LBFGSLineSearch: 5 00:14:01 -85.891669 0.001366 LBFGSLineSearch: 6 00:14:04 -85.891669 0.000590 LBFGSLineSearch: 7 00:14:05 -85.891669 0.000568 LBFGSLineSearch: 8 00:14:06 -85.891669 0.000579 LBFGSLineSearch: 9 00:14:06 -85.891669 0.000509 LBFGSLineSearch: 10 00:14:07 -85.891669 0.000345 LBFGSLineSearch: 11 00:14:07 -85.891669 0.000091 LBFGSLineSearch: 12 00:14:08 -85.891669 0.000025 LBFGSLineSearch: 13 00:14:09 -85.891669 0.000000 Minimization converged after 13 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:14:15 -84.232452 0.082961 LBFGSLineSearch: 1 00:14:15 -84.236126 0.039970 LBFGSLineSearch: 2 00:14:16 -84.236415 0.014795 LBFGSLineSearch: 3 00:14:16 -84.236468 0.010105 LBFGSLineSearch: 4 00:14:17 -84.236478 0.002709 LBFGSLineSearch: 5 00:14:17 -84.236479 0.001497 LBFGSLineSearch: 6 00:14:17 -84.236480 0.000473 LBFGSLineSearch: 7 00:14:18 -84.236480 0.000465 LBFGSLineSearch: 8 00:14:18 -84.236480 0.000489 LBFGSLineSearch: 9 00:14:18 -84.236480 0.000446 LBFGSLineSearch: 10 00:14:19 -84.236480 0.000327 LBFGSLineSearch: 11 00:14:20 -84.236480 0.000177 LBFGSLineSearch: 12 00:14:22 -84.236480 0.000046 LBFGSLineSearch: 13 00:14:23 -84.236480 0.000003 Minimization converged after 13 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:14:29 -82.383075 0.092670 LBFGSLineSearch: 1 00:14:30 -82.387609 0.044954 LBFGSLineSearch: 2 00:14:30 -82.387941 0.016435 LBFGSLineSearch: 3 00:14:31 -82.388003 0.011099 LBFGSLineSearch: 4 00:14:31 -82.388016 0.002971 LBFGSLineSearch: 5 00:14:31 -82.388017 0.001635 LBFGSLineSearch: 6 00:14:31 -82.388017 0.000493 LBFGSLineSearch: 7 00:14:31 -82.388017 0.000316 LBFGSLineSearch: 8 00:14:31 -82.388017 0.000357 LBFGSLineSearch: 9 00:14:32 -82.388017 0.000282 LBFGSLineSearch: 10 00:14:32 -82.388017 0.000290 LBFGSLineSearch: 11 00:14:32 -82.388017 0.000093 LBFGSLineSearch: 12 00:14:33 -82.388017 0.000014 LBFGSLineSearch: 13 00:14:36 -82.388017 0.000000 Minimization converged after 13 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:14:45 -80.318685 0.103467 LBFGSLineSearch: 1 00:14:45 -80.324269 0.050626 LBFGSLineSearch: 2 00:14:46 -80.324646 0.018283 LBFGSLineSearch: 3 00:14:46 -80.324704 0.011612 LBFGSLineSearch: 4 00:14:47 -80.324734 0.003246 LBFGSLineSearch: 5 00:14:48 -80.324736 0.002135 LBFGSLineSearch: 6 00:14:48 -80.324736 0.000485 LBFGSLineSearch: 7 00:14:48 -80.324736 0.000133 LBFGSLineSearch: 8 00:14:49 -80.324736 0.000145 LBFGSLineSearch: 9 00:14:49 -80.324736 0.000176 LBFGSLineSearch: 10 00:14:49 -80.324736 0.000118 LBFGSLineSearch: 11 00:14:50 -80.324736 0.000051 LBFGSLineSearch: 12 00:14:50 -80.324736 0.000013 LBFGSLineSearch: 13 00:14:50 -80.324736 0.000000 Minimization converged after 13 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:14:57 -78.015505 0.115462 LBFGSLineSearch: 1 00:14:58 -78.022364 0.057042 LBFGSLineSearch: 2 00:15:00 -78.022789 0.020365 LBFGSLineSearch: 3 00:15:02 -78.022859 0.012663 LBFGSLineSearch: 4 00:15:02 -78.022893 0.003552 LBFGSLineSearch: 5 00:15:03 -78.022894 0.002307 LBFGSLineSearch: 6 00:15:04 -78.022895 0.000468 LBFGSLineSearch: 7 00:15:05 -78.022895 0.000162 LBFGSLineSearch: 8 00:15:06 -78.022895 0.000119 LBFGSLineSearch: 9 00:15:09 -78.022895 0.000153 LBFGSLineSearch: 10 00:15:09 -78.022895 0.000138 LBFGSLineSearch: 11 00:15:10 -78.022895 0.000049 LBFGSLineSearch: 12 00:15:11 -78.022895 0.000022 LBFGSLineSearch: 13 00:15:11 -78.022895 0.000001 Minimization converged after 13 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:15:18 -75.447370 0.128776 LBFGSLineSearch: 1 00:15:18 -75.455771 0.064323 LBFGSLineSearch: 2 00:15:19 -75.456247 0.022724 LBFGSLineSearch: 3 00:15:21 -75.456329 0.013800 LBFGSLineSearch: 4 00:15:21 -75.456368 0.003898 LBFGSLineSearch: 5 00:15:22 -75.456370 0.002484 LBFGSLineSearch: 6 00:15:24 -75.456371 0.000586 LBFGSLineSearch: 7 00:15:25 -75.456371 0.000522 LBFGSLineSearch: 8 00:15:25 -75.456371 0.000411 LBFGSLineSearch: 9 00:15:26 -75.456371 0.000801 LBFGSLineSearch: 10 00:15:26 -75.456371 0.000455 LBFGSLineSearch: 11 00:15:27 -75.456371 0.000128 LBFGSLineSearch: 12 00:15:27 -75.456371 0.000097 LBFGSLineSearch: 13 00:15:27 -75.456371 0.000003 Minimization converged after 13 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:15:37 -72.585528 0.143541 LBFGSLineSearch: 1 00:15:40 -72.595787 0.072588 LBFGSLineSearch: 2 00:15:42 -72.596316 0.025414 LBFGSLineSearch: 3 00:15:43 -72.596413 0.015038 LBFGSLineSearch: 4 00:15:44 -72.596457 0.004310 LBFGSLineSearch: 5 00:15:45 -72.596459 0.002666 LBFGSLineSearch: 6 00:15:49 -72.596460 0.001065 LBFGSLineSearch: 7 00:15:50 -72.596460 0.000985 LBFGSLineSearch: 8 00:15:51 -72.596460 0.000703 LBFGSLineSearch: 9 00:15:52 -72.596460 0.000902 LBFGSLineSearch: 10 00:15:52 -72.596460 0.000249 LBFGSLineSearch: 11 00:15:53 -72.596460 0.000253 LBFGSLineSearch: 12 00:15:53 -72.596460 0.000038 LBFGSLineSearch: 13 00:15:53 -72.596460 0.000000 Minimization converged after 13 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:16:00 -69.398433 0.159901 LBFGSLineSearch: 1 00:16:01 -69.410918 0.082101 LBFGSLineSearch: 2 00:16:01 -69.411506 0.028524 LBFGSLineSearch: 3 00:16:02 -69.411620 0.016411 LBFGSLineSearch: 4 00:16:02 -69.411669 0.004839 LBFGSLineSearch: 5 00:16:04 -69.411671 0.002860 LBFGSLineSearch: 6 00:16:05 -69.411672 0.001664 LBFGSLineSearch: 7 00:16:05 -69.411672 0.001389 LBFGSLineSearch: 8 00:16:06 -69.411673 0.002334 LBFGSLineSearch: 9 00:16:06 -69.411673 0.001255 LBFGSLineSearch: 10 00:16:07 -69.411673 0.000208 LBFGSLineSearch: 11 00:16:07 -69.411673 0.000209 LBFGSLineSearch: 12 00:16:10 -69.411673 0.000011 LBFGSLineSearch: 13 00:16:13 -69.411673 0.000000 Minimization converged after 13 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:16:21 -65.851529 0.178007 LBFGSLineSearch: 1 00:16:21 -65.866667 0.092930 LBFGSLineSearch: 2 00:16:22 -65.867321 0.032127 LBFGSLineSearch: 3 00:16:22 -65.867455 0.017925 LBFGSLineSearch: 4 00:16:23 -65.867509 0.005540 LBFGSLineSearch: 5 00:16:24 -65.867513 0.003064 LBFGSLineSearch: 6 00:16:25 -65.867514 0.002416 LBFGSLineSearch: 7 00:16:27 -65.867514 0.001950 LBFGSLineSearch: 8 00:16:30 -65.867516 0.002095 LBFGSLineSearch: 9 00:16:33 -65.867516 0.001211 LBFGSLineSearch: 10 00:16:36 -65.867516 0.000324 LBFGSLineSearch: 11 00:16:38 -65.867516 0.000131 LBFGSLineSearch: 12 00:16:39 -65.867516 0.000005 Minimization converged after 12 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:16:46 -61.907014 0.198030 LBFGSLineSearch: 1 00:16:46 -61.925293 0.105326 LBFGSLineSearch: 2 00:16:47 -61.926032 0.036350 LBFGSLineSearch: 3 00:16:47 -61.926188 0.019577 LBFGSLineSearch: 4 00:16:48 -61.926248 0.006462 LBFGSLineSearch: 5 00:16:49 -61.926252 0.003281 LBFGSLineSearch: 6 00:16:50 -61.926254 0.003359 LBFGSLineSearch: 7 00:16:51 -61.926255 0.002764 LBFGSLineSearch: 8 00:16:52 -61.926258 0.002557 LBFGSLineSearch: 9 00:16:52 -61.926258 0.001164 LBFGSLineSearch: 10 00:16:52 -61.926258 0.000260 LBFGSLineSearch: 11 00:16:53 -61.926258 0.000138 LBFGSLineSearch: 12 00:16:55 -61.926258 0.000003 Minimization converged after 12 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:17:02 -57.523605 0.220136 LBFGSLineSearch: 1 00:17:03 -57.545574 0.119584 LBFGSLineSearch: 2 00:17:05 -57.546432 0.041320 LBFGSLineSearch: 3 00:17:06 -57.546613 0.021356 LBFGSLineSearch: 4 00:17:06 -57.546681 0.007595 LBFGSLineSearch: 5 00:17:07 -57.546686 0.004236 LBFGSLineSearch: 6 00:17:07 -57.546688 0.004505 LBFGSLineSearch: 7 00:17:07 -57.546689 0.003881 LBFGSLineSearch: 8 00:17:08 -57.546695 0.002438 LBFGSLineSearch: 9 00:17:08 -57.546696 0.001128 LBFGSLineSearch: 10 00:17:08 -57.546696 0.000306 LBFGSLineSearch: 11 00:17:08 -57.546696 0.000108 LBFGSLineSearch: 12 00:17:09 -57.546696 0.000003 Minimization converged after 12 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:17:16 -52.656286 0.244524 LBFGSLineSearch: 1 00:17:16 -52.682572 0.133424 LBFGSLineSearch: 2 00:17:17 -52.683595 0.047233 LBFGSLineSearch: 3 00:17:17 -52.683803 0.023430 LBFGSLineSearch: 4 00:17:18 -52.683881 0.008901 LBFGSLineSearch: 5 00:17:19 -52.683888 0.005705 LBFGSLineSearch: 6 00:17:19 -52.683890 0.005919 LBFGSLineSearch: 7 00:17:19 -52.683893 0.005234 LBFGSLineSearch: 8 00:17:20 -52.683902 0.002213 LBFGSLineSearch: 9 00:17:21 -52.683903 0.001079 LBFGSLineSearch: 10 00:17:22 -52.683904 0.000311 LBFGSLineSearch: 11 00:17:22 -52.683904 0.000092 LBFGSLineSearch: 12 00:17:23 -52.683904 0.000002 Minimization converged after 12 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:17:31 -47.256049 0.271395 LBFGSLineSearch: 1 00:17:32 -47.287397 0.147214 LBFGSLineSearch: 2 00:17:34 -47.288612 0.054319 LBFGSLineSearch: 3 00:17:35 -47.288851 0.026038 LBFGSLineSearch: 4 00:17:37 -47.288940 0.010426 LBFGSLineSearch: 5 00:17:38 -47.288949 0.007506 LBFGSLineSearch: 6 00:17:39 -47.288953 0.007660 LBFGSLineSearch: 7 00:17:40 -47.288957 0.006777 LBFGSLineSearch: 8 00:17:40 -47.288972 0.002986 LBFGSLineSearch: 9 00:17:41 -47.288975 0.000928 LBFGSLineSearch: 10 00:17:41 -47.288975 0.000236 LBFGSLineSearch: 11 00:17:41 -47.288975 0.000047 LBFGSLineSearch: 12 00:17:41 -47.288975 0.000002 Minimization converged after 12 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:17:48 -41.269629 0.300969 LBFGSLineSearch: 1 00:17:49 -41.306881 0.162496 LBFGSLineSearch: 2 00:17:49 -41.308322 0.062903 LBFGSLineSearch: 3 00:17:50 -41.308596 0.029387 LBFGSLineSearch: 4 00:17:50 -41.308699 0.012169 LBFGSLineSearch: 5 00:17:50 -41.308712 0.009665 LBFGSLineSearch: 6 00:17:50 -41.308717 0.009757 LBFGSLineSearch: 7 00:17:51 -41.308724 0.008736 LBFGSLineSearch: 8 00:17:51 -41.308748 0.003789 LBFGSLineSearch: 9 00:17:51 -41.308752 0.000644 LBFGSLineSearch: 10 00:17:51 -41.308753 0.000107 LBFGSLineSearch: 11 00:17:52 -41.308753 0.000031 LBFGSLineSearch: 12 00:17:52 -41.308753 0.000002 Minimization converged after 12 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:17:59 -34.639214 0.333478 LBFGSLineSearch: 1 00:18:00 -34.683324 0.179509 LBFGSLineSearch: 2 00:18:00 -34.685030 0.073384 LBFGSLineSearch: 3 00:18:02 -34.685345 0.034949 LBFGSLineSearch: 4 00:18:02 -34.685467 0.014187 LBFGSLineSearch: 5 00:18:03 -34.685486 0.012244 LBFGSLineSearch: 6 00:18:03 -34.685492 0.012282 LBFGSLineSearch: 7 00:18:04 -34.685504 0.011484 LBFGSLineSearch: 8 00:18:04 -34.685543 0.004531 LBFGSLineSearch: 9 00:18:04 -34.685548 0.000722 LBFGSLineSearch: 10 00:18:05 -34.685548 0.000261 LBFGSLineSearch: 11 00:18:05 -34.685548 0.000144 LBFGSLineSearch: 12 00:18:05 -34.685548 0.000002 Minimization converged after 12 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:18:12 -27.302163 0.369171 LBFGSLineSearch: 1 00:18:13 -27.354210 0.198562 LBFGSLineSearch: 2 00:18:13 -27.356226 0.086322 LBFGSLineSearch: 3 00:18:14 -27.356589 0.042223 LBFGSLineSearch: 4 00:18:14 -27.356736 0.016604 LBFGSLineSearch: 5 00:18:14 -27.356764 0.015336 LBFGSLineSearch: 6 00:18:15 -27.356777 0.015324 LBFGSLineSearch: 7 00:18:21 -27.356840 0.012336 LBFGSLineSearch: 8 00:18:25 -27.356856 0.005355 LBFGSLineSearch: 9 00:18:25 -27.356860 0.000648 LBFGSLineSearch: 10 00:18:27 -27.356860 0.000268 LBFGSLineSearch: 11 00:18:28 -27.356860 0.000004 Minimization converged after 11 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:18:37 -19.190722 0.408307 LBFGSLineSearch: 1 00:18:37 -19.251919 0.220013 LBFGSLineSearch: 2 00:18:38 -19.254299 0.102443 LBFGSLineSearch: 3 00:18:38 -19.254716 0.051809 LBFGSLineSearch: 4 00:18:39 -19.254902 0.019628 LBFGSLineSearch: 5 00:18:39 -19.254942 0.019055 LBFGSLineSearch: 6 00:18:39 -19.254962 0.018964 LBFGSLineSearch: 7 00:18:40 -19.255065 0.014396 LBFGSLineSearch: 8 00:18:40 -19.255085 0.005576 LBFGSLineSearch: 9 00:18:40 -19.255088 0.001132 LBFGSLineSearch: 10 00:18:40 -19.255089 0.000267 LBFGSLineSearch: 11 00:18:41 -19.255089 0.000036 LBFGSLineSearch: 12 00:18:41 -19.255089 0.000000 Minimization converged after 12 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:18:48 -10.231733 0.451168 LBFGSLineSearch: 1 00:18:48 -10.303437 0.244229 LBFGSLineSearch: 2 00:18:49 -10.306242 0.122720 LBFGSLineSearch: 3 00:18:51 -10.306722 0.064564 LBFGSLineSearch: 4 00:18:53 -10.306969 0.023598 LBFGSLineSearch: 5 00:18:53 -10.307027 0.023594 LBFGSLineSearch: 6 00:18:54 -10.307058 0.023382 LBFGSLineSearch: 7 00:18:55 -10.307217 0.017627 LBFGSLineSearch: 8 00:18:56 -10.307245 0.006332 LBFGSLineSearch: 9 00:18:58 -10.307250 0.001820 LBFGSLineSearch: 10 00:18:59 -10.307250 0.000579 LBFGSLineSearch: 11 00:19:00 -10.307250 0.000086 LBFGSLineSearch: 12 00:19:02 -10.307250 0.000002 Minimization converged after 12 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:19:14 -0.346365 0.498044 LBFGSLineSearch: 1 00:19:15 -0.430091 0.271753 LBFGSLineSearch: 2 00:19:15 -0.433390 0.148424 LBFGSLineSearch: 3 00:19:16 -0.433939 0.081663 LBFGSLineSearch: 4 00:19:16 -0.434283 0.028996 LBFGSLineSearch: 5 00:19:17 -0.434369 0.029166 LBFGSLineSearch: 6 00:19:18 -0.434417 0.028721 LBFGSLineSearch: 7 00:19:19 -0.434639 0.025183 LBFGSLineSearch: 8 00:19:19 -0.434695 0.009663 LBFGSLineSearch: 9 00:19:20 -0.434707 0.002772 LBFGSLineSearch: 10 00:19:20 -0.434708 0.000831 LBFGSLineSearch: 11 00:19:21 -0.434708 0.000113 LBFGSLineSearch: 12 00:19:23 -0.434708 0.000005 Minimization converged after 12 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:19:36 10.550168 0.549244 LBFGSLineSearch: 1 00:19:38 10.452749 0.303184 LBFGSLineSearch: 2 00:19:38 10.448883 0.181359 LBFGSLineSearch: 3 00:19:39 10.448094 0.077907 LBFGSLineSearch: 4 00:19:39 10.447757 0.036210 LBFGSLineSearch: 5 00:19:40 10.447630 0.036087 LBFGSLineSearch: 6 00:19:40 10.447558 0.035216 LBFGSLineSearch: 7 00:19:44 10.447200 0.029562 LBFGSLineSearch: 8 00:19:45 10.447133 0.010575 LBFGSLineSearch: 9 00:19:46 10.447119 0.003979 LBFGSLineSearch: 10 00:19:47 10.447117 0.002034 LBFGSLineSearch: 11 00:19:47 10.447117 0.000217 LBFGSLineSearch: 12 00:19:51 10.447117 0.000009 Minimization converged after 12 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:19:59 22.548880 0.605088 LBFGSLineSearch: 1 00:19:59 22.435914 0.339277 LBFGSLineSearch: 2 00:19:59 22.431413 0.224063 LBFGSLineSearch: 3 00:20:02 22.430380 0.092474 LBFGSLineSearch: 4 00:20:04 22.429957 0.046739 LBFGSLineSearch: 5 00:20:10 22.429761 0.044282 LBFGSLineSearch: 6 00:20:12 22.429649 0.043026 LBFGSLineSearch: 7 00:20:13 22.429173 0.040390 LBFGSLineSearch: 8 00:20:14 22.429034 0.018504 LBFGSLineSearch: 9 00:20:15 22.428990 0.005424 LBFGSLineSearch: 10 00:20:16 22.428986 0.001422 LBFGSLineSearch: 11 00:20:17 22.428986 0.000150 LBFGSLineSearch: 12 00:20:17 22.428986 0.000004 Minimization converged after 12 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:20:28 35.747202 0.665911 LBFGSLineSearch: 1 00:20:30 35.616647 0.380690 LBFGSLineSearch: 2 00:20:30 35.611468 0.279879 LBFGSLineSearch: 3 00:20:30 35.610069 0.110900 LBFGSLineSearch: 4 00:20:31 35.609380 0.053876 LBFGSLineSearch: 5 00:20:31 35.609130 0.054499 LBFGSLineSearch: 6 00:20:32 35.608309 0.041416 LBFGSLineSearch: 7 00:20:32 35.608139 0.021092 LBFGSLineSearch: 8 00:20:32 35.608065 0.012061 LBFGSLineSearch: 9 00:20:32 35.608055 0.003479 LBFGSLineSearch: 10 00:20:33 35.608054 0.000373 LBFGSLineSearch: 11 00:20:33 35.608054 0.000066 LBFGSLineSearch: 12 00:20:33 35.608054 0.000001 Minimization converged after 12 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:20:41 50.249162 0.732055 LBFGSLineSearch: 1 00:20:42 50.098779 0.428425 LBFGSLineSearch: 2 00:20:42 50.091270 0.162927 LBFGSLineSearch: 3 00:20:43 50.090561 0.071991 LBFGSLineSearch: 4 00:20:43 50.089908 0.067971 LBFGSLineSearch: 5 00:20:44 50.089674 0.066303 LBFGSLineSearch: 6 00:20:44 50.089328 0.050860 LBFGSLineSearch: 7 00:20:44 50.088201 0.040493 LBFGSLineSearch: 8 00:20:45 50.088083 0.018532 LBFGSLineSearch: 9 00:20:45 50.088041 0.006097 LBFGSLineSearch: 10 00:20:45 50.088037 0.000659 LBFGSLineSearch: 11 00:20:46 50.088037 0.000033 LBFGSLineSearch: 12 00:20:46 50.088037 0.000005 Minimization converged after 12 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:20:54 66.165515 0.803874 LBFGSLineSearch: 1 00:20:55 65.992860 0.483017 LBFGSLineSearch: 2 00:20:55 65.983802 0.192641 LBFGSLineSearch: 3 00:20:55 65.982918 0.082922 LBFGSLineSearch: 4 00:20:56 65.982114 0.082475 LBFGSLineSearch: 5 00:20:56 65.981767 0.079956 LBFGSLineSearch: 6 00:20:56 65.981250 0.061286 LBFGSLineSearch: 7 00:20:56 65.979621 0.057218 LBFGSLineSearch: 8 00:20:56 65.979436 0.024379 LBFGSLineSearch: 9 00:20:57 65.979362 0.006126 LBFGSLineSearch: 10 00:20:57 65.979358 0.000659 LBFGSLineSearch: 11 00:20:59 65.979358 0.000017 LBFGSLineSearch: 12 00:21:00 65.979358 0.000005 Minimization converged after 12 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:21:08 83.613854 0.881725 LBFGSLineSearch: 1 00:21:09 83.416252 0.544383 LBFGSLineSearch: 2 00:21:10 83.405389 0.228196 LBFGSLineSearch: 3 00:21:11 83.404270 0.099361 LBFGSLineSearch: 4 00:21:11 83.403259 0.099305 LBFGSLineSearch: 5 00:21:12 83.402758 0.095791 LBFGSLineSearch: 6 00:21:13 83.402000 0.074016 LBFGSLineSearch: 7 00:21:15 83.399683 0.077568 LBFGSLineSearch: 8 00:21:18 83.399380 0.031712 LBFGSLineSearch: 9 00:21:18 83.399259 0.006800 LBFGSLineSearch: 10 00:21:18 83.399253 0.000680 LBFGSLineSearch: 11 00:21:19 83.399253 0.000018 LBFGSLineSearch: 12 00:21:20 83.399253 0.000004 Minimization converged after 12 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:21:27 102.718696 0.965972 LBFGSLineSearch: 1 00:21:27 102.493238 0.611348 LBFGSLineSearch: 2 00:21:28 102.480349 0.269757 LBFGSLineSearch: 3 00:21:28 102.478926 0.117674 LBFGSLineSearch: 4 00:21:28 102.477627 0.118397 LBFGSLineSearch: 5 00:21:29 102.476924 0.113839 LBFGSLineSearch: 6 00:21:30 102.475838 0.088059 LBFGSLineSearch: 7 00:21:32 102.472619 0.101659 LBFGSLineSearch: 8 00:21:33 102.472124 0.041112 LBFGSLineSearch: 9 00:21:35 102.471926 0.008304 LBFGSLineSearch: 10 00:21:36 102.471917 0.000714 LBFGSLineSearch: 11 00:21:37 102.471917 0.000055 LBFGSLineSearch: 12 00:21:38 102.471917 0.000002 Minimization converged after 12 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:21:45 123.611731 1.056991 LBFGSLineSearch: 1 00:21:47 123.355259 0.680719 LBFGSLineSearch: 2 00:21:50 123.340214 0.316749 LBFGSLineSearch: 3 00:21:51 123.338421 0.137246 LBFGSLineSearch: 4 00:21:51 123.336708 0.139223 LBFGSLineSearch: 5 00:21:52 123.335763 0.134048 LBFGSLineSearch: 6 00:21:53 123.334262 0.101598 LBFGSLineSearch: 7 00:21:53 123.330010 0.145175 LBFGSLineSearch: 8 00:21:53 123.329206 0.049965 LBFGSLineSearch: 9 00:21:53 123.328942 0.011272 LBFGSLineSearch: 10 00:21:53 123.328930 0.000884 LBFGSLineSearch: 11 00:21:54 123.328930 0.000130 LBFGSLineSearch: 12 00:21:54 123.328930 0.000002 Minimization converged after 12 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:22:01 146.432981 1.155204 LBFGSLineSearch: 1 00:22:04 146.142204 0.746284 LBFGSLineSearch: 2 00:22:07 146.125012 0.364586 LBFGSLineSearch: 3 00:22:09 146.122839 0.156296 LBFGSLineSearch: 4 00:22:10 146.120493 0.159305 LBFGSLineSearch: 5 00:22:11 146.119282 0.153254 LBFGSLineSearch: 6 00:22:12 146.117378 0.114477 LBFGSLineSearch: 7 00:22:12 146.112288 0.204240 LBFGSLineSearch: 8 00:22:14 146.110976 0.057425 LBFGSLineSearch: 9 00:22:15 146.110649 0.015545 LBFGSLineSearch: 10 00:22:16 146.110629 0.001830 LBFGSLineSearch: 11 00:22:16 146.110628 0.000611 LBFGSLineSearch: 12 00:22:16 146.110628 0.000011 LBFGSLineSearch: 13 00:22:17 146.110628 0.000000 Minimization converged after 13 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:22:23 171.334188 1.261178 LBFGSLineSearch: 1 00:22:23 171.005651 0.798076 LBFGSLineSearch: 2 00:22:24 170.986896 0.371857 LBFGSLineSearch: 3 00:22:24 170.984748 0.183344 LBFGSLineSearch: 4 00:22:24 170.981310 0.140901 LBFGSLineSearch: 5 00:22:24 170.980324 0.138248 LBFGSLineSearch: 6 00:22:25 170.979142 0.096296 LBFGSLineSearch: 7 00:22:26 170.977468 0.179358 LBFGSLineSearch: 8 00:22:27 170.976793 0.051019 LBFGSLineSearch: 9 00:22:27 170.976655 0.006394 LBFGSLineSearch: 10 00:22:27 170.976651 0.001537 LBFGSLineSearch: 11 00:22:28 170.976651 0.000585 LBFGSLineSearch: 12 00:22:29 170.976651 0.000005 Minimization converged after 12 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:22:35 198.502251 1.376281 LBFGSLineSearch: 1 00:22:35 198.207087 0.700655 LBFGSLineSearch: 2 00:22:36 198.124684 0.875685 LBFGSLineSearch: 3 00:22:36 198.111636 0.494523 LBFGSLineSearch: 4 00:22:36 198.105355 0.145293 LBFGSLineSearch: 5 00:22:36 198.102594 0.115605 LBFGSLineSearch: 6 00:22:37 198.101538 0.107696 LBFGSLineSearch: 7 00:22:37 198.100868 0.082284 LBFGSLineSearch: 8 00:22:37 198.100112 0.070165 LBFGSLineSearch: 9 00:22:37 198.099733 0.010768 LBFGSLineSearch: 10 00:22:37 198.099726 0.002608 LBFGSLineSearch: 11 00:22:37 198.099726 0.000172 LBFGSLineSearch: 12 00:22:37 198.099726 0.000019 LBFGSLineSearch: 13 00:22:38 198.099726 0.000001 Minimization converged after 13 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:22:44 228.106653 1.500346 LBFGSLineSearch: 1 00:22:45 227.763471 0.723165 LBFGSLineSearch: 2 00:22:46 227.681479 0.911344 LBFGSLineSearch: 3 00:22:48 227.663912 0.544336 LBFGSLineSearch: 4 00:22:50 227.657058 0.220648 LBFGSLineSearch: 5 00:22:50 227.639120 0.621875 LBFGSLineSearch: 6 00:22:51 227.636222 0.514945 LBFGSLineSearch: 7 00:22:51 227.631469 0.676568 LBFGSLineSearch: 8 00:22:51 227.628476 0.105530 LBFGSLineSearch: 9 00:22:51 227.627774 0.065448 LBFGSLineSearch: 10 00:22:52 227.627528 0.056511 LBFGSLineSearch: 11 00:22:52 227.627179 0.014411 LBFGSLineSearch: 12 00:22:53 227.627175 0.000819 LBFGSLineSearch: 13 00:22:55 227.627175 0.000027 LBFGSLineSearch: 14 00:22:56 227.627175 0.000001 Minimization converged after 14 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:23:01 260.293365 1.633310 LBFGSLineSearch: 1 00:23:02 259.896213 0.738681 LBFGSLineSearch: 2 00:23:02 259.869016 1.821660 LBFGSLineSearch: 3 00:23:02 259.831686 0.905843 LBFGSLineSearch: 4 00:23:03 259.808790 0.169766 LBFGSLineSearch: 5 00:23:03 259.808082 0.121247 LBFGSLineSearch: 6 00:23:03 259.807520 0.119437 LBFGSLineSearch: 7 00:23:03 259.806717 0.114731 LBFGSLineSearch: 8 00:23:04 259.806095 0.064805 LBFGSLineSearch: 9 00:23:04 259.805775 0.014799 LBFGSLineSearch: 10 00:23:04 259.805767 0.002885 LBFGSLineSearch: 11 00:23:04 259.805767 0.000091 LBFGSLineSearch: 12 00:23:05 259.805767 0.000001 Minimization converged after 12 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:23:12 295.399354 1.779680 LBFGSLineSearch: 1 00:23:12 294.940604 0.740277 LBFGSLineSearch: 2 00:23:12 294.917953 1.727425 LBFGSLineSearch: 3 00:23:13 294.885136 1.031254 LBFGSLineSearch: 4 00:23:13 294.857504 0.160779 LBFGSLineSearch: 5 00:23:15 294.856895 0.124291 LBFGSLineSearch: 6 00:23:15 294.856392 0.111714 LBFGSLineSearch: 7 00:23:16 294.855888 0.101176 LBFGSLineSearch: 8 00:23:16 294.855160 0.052145 LBFGSLineSearch: 9 00:23:17 294.854888 0.015875 LBFGSLineSearch: 10 00:23:17 294.854880 0.002650 LBFGSLineSearch: 11 00:23:18 294.854880 0.000056 LBFGSLineSearch: 12 00:23:18 294.854880 0.000002 Minimization converged after 12 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:23:25 333.609299 1.937721 LBFGSLineSearch: 1 00:23:25 333.081827 0.820822 LBFGSLineSearch: 2 00:23:26 333.063151 1.609893 LBFGSLineSearch: 3 00:23:27 333.035147 1.151968 LBFGSLineSearch: 4 00:23:29 333.005197 0.166682 LBFGSLineSearch: 5 00:23:29 333.004682 0.123886 LBFGSLineSearch: 6 00:23:29 333.004374 0.140979 LBFGSLineSearch: 7 00:23:30 333.003891 0.095544 LBFGSLineSearch: 8 00:23:30 333.003348 0.051561 LBFGSLineSearch: 9 00:23:30 333.003106 0.018937 LBFGSLineSearch: 10 00:23:30 333.003097 0.001321 LBFGSLineSearch: 11 00:23:31 333.003097 0.000129 LBFGSLineSearch: 12 00:23:31 333.003097 0.000003 Minimization converged after 12 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:23:39 375.170902 2.108390 LBFGSLineSearch: 1 00:23:39 374.567696 1.012372 LBFGSLineSearch: 2 00:23:39 374.552336 1.475049 LBFGSLineSearch: 3 00:23:39 374.529712 1.201006 LBFGSLineSearch: 4 00:23:40 374.502365 0.418410 LBFGSLineSearch: 5 00:23:40 374.500757 0.093949 LBFGSLineSearch: 6 00:23:40 374.500564 0.105441 LBFGSLineSearch: 7 00:23:40 374.499991 0.146341 LBFGSLineSearch: 8 00:23:41 374.499587 0.071672 LBFGSLineSearch: 9 00:23:41 374.499506 0.011630 LBFGSLineSearch: 10 00:23:42 374.499504 0.003968 LBFGSLineSearch: 11 00:23:42 374.499504 0.000388 LBFGSLineSearch: 12 00:23:42 374.499504 0.000004 Minimization converged after 12 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:23:49 420.356296 2.292842 LBFGSLineSearch: 1 00:23:49 419.670654 1.216612 LBFGSLineSearch: 2 00:23:49 419.657979 1.332318 LBFGSLineSearch: 3 00:23:50 419.640765 1.142642 LBFGSLineSearch: 4 00:23:50 419.619759 0.665767 LBFGSLineSearch: 5 00:23:51 419.616611 0.166292 LBFGSLineSearch: 6 00:23:54 419.616047 0.100699 LBFGSLineSearch: 7 00:23:55 419.615832 0.073189 LBFGSLineSearch: 8 00:23:57 419.615545 0.082068 LBFGSLineSearch: 9 00:23:57 419.615193 0.051087 LBFGSLineSearch: 10 00:23:57 419.615170 0.001501 LBFGSLineSearch: 11 00:23:57 419.615170 0.000118 LBFGSLineSearch: 12 00:23:57 419.615170 0.000002 Minimization converged after 12 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:24:05 469.460243 2.492254 LBFGSLineSearch: 1 00:24:05 468.686157 1.433398 LBFGSLineSearch: 2 00:24:06 468.675530 1.198885 LBFGSLineSearch: 3 00:24:07 468.663106 1.019208 LBFGSLineSearch: 4 00:24:10 468.649636 0.734634 LBFGSLineSearch: 5 00:24:11 468.645924 0.212085 LBFGSLineSearch: 6 00:24:11 468.644940 0.100059 LBFGSLineSearch: 7 00:24:11 468.644750 0.070828 LBFGSLineSearch: 8 00:24:12 468.644585 0.059283 LBFGSLineSearch: 9 00:24:13 468.644229 0.058048 LBFGSLineSearch: 10 00:24:13 468.644210 0.001776 LBFGSLineSearch: 11 00:24:14 468.644209 0.000011 LBFGSLineSearch: 12 00:24:14 468.644209 0.000000 Minimization converged after 12 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:24:22 522.802136 2.707896 LBFGSLineSearch: 1 00:24:23 521.934990 1.662270 LBFGSLineSearch: 2 00:24:24 521.925772 1.216529 LBFGSLineSearch: 3 00:24:24 521.916884 0.824848 LBFGSLineSearch: 4 00:24:26 521.909865 0.585915 LBFGSLineSearch: 5 00:24:27 521.907356 0.305933 LBFGSLineSearch: 6 00:24:28 521.906233 0.097736 LBFGSLineSearch: 7 00:24:28 521.906025 0.064625 LBFGSLineSearch: 8 00:24:28 521.905931 0.052170 LBFGSLineSearch: 9 00:24:29 521.905651 0.030985 LBFGSLineSearch: 10 00:24:29 521.905631 0.002284 LBFGSLineSearch: 11 00:24:29 521.905630 0.000140 LBFGSLineSearch: 12 00:24:29 521.905630 0.000001 Minimization converged after 12 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:24:36 580.728738 2.941156 LBFGSLineSearch: 1 00:24:37 579.766753 1.896722 LBFGSLineSearch: 2 00:24:41 579.758332 1.396654 LBFGSLineSearch: 3 00:24:44 579.751389 0.590193 LBFGSLineSearch: 4 00:24:45 579.748467 0.416514 LBFGSLineSearch: 5 00:24:46 579.747329 0.327978 LBFGSLineSearch: 6 00:24:46 579.746804 0.095296 LBFGSLineSearch: 7 00:24:47 579.746629 0.060622 LBFGSLineSearch: 8 00:24:47 579.746549 0.048630 LBFGSLineSearch: 9 00:24:48 579.746383 0.048678 LBFGSLineSearch: 10 00:24:49 579.746356 0.008875 LBFGSLineSearch: 11 00:24:50 579.746356 0.000038 LBFGSLineSearch: 12 00:24:51 579.746356 0.000001 Minimization converged after 12 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:24:57 643.618334 3.193599 LBFGSLineSearch: 1 00:24:57 642.562040 2.083441 LBFGSLineSearch: 2 00:24:57 642.553764 1.508234 LBFGSLineSearch: 3 00:24:58 642.546818 0.374340 LBFGSLineSearch: 4 00:24:58 642.545617 0.236522 LBFGSLineSearch: 5 00:24:58 642.544637 0.226201 LBFGSLineSearch: 6 00:24:59 642.544388 0.191253 LBFGSLineSearch: 7 00:25:00 642.544175 0.052440 LBFGSLineSearch: 8 00:25:00 642.544124 0.048791 LBFGSLineSearch: 9 00:25:01 642.544070 0.027944 LBFGSLineSearch: 10 00:25:01 642.544024 0.019082 LBFGSLineSearch: 11 00:25:01 642.544015 0.004157 LBFGSLineSearch: 12 00:25:02 642.544015 0.000559 LBFGSLineSearch: 13 00:25:02 642.544015 0.000041 LBFGSLineSearch: 14 00:25:03 642.544015 0.000001 Minimization converged after 14 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:25:11 711.882069 3.466903 LBFGSLineSearch: 1 00:25:11 710.725133 2.158127 LBFGSLineSearch: 2 00:25:12 710.717004 1.506079 LBFGSLineSearch: 3 00:25:12 710.708914 0.317686 LBFGSLineSearch: 4 00:25:12 710.708064 0.154810 LBFGSLineSearch: 5 00:25:12 710.707697 0.105625 LBFGSLineSearch: 6 00:25:12 710.707407 0.105751 LBFGSLineSearch: 7 00:25:13 710.707173 0.099640 LBFGSLineSearch: 8 00:25:13 710.706892 0.080640 LBFGSLineSearch: 9 00:25:13 710.706725 0.015400 LBFGSLineSearch: 10 00:25:14 710.706718 0.007033 LBFGSLineSearch: 11 00:25:14 710.706717 0.001262 LBFGSLineSearch: 12 00:25:14 710.706717 0.000011 LBFGSLineSearch: 13 00:25:14 710.706717 0.000000 Minimization converged after 13 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:25:22 785.956767 3.762503 LBFGSLineSearch: 1 00:25:22 784.690810 2.217141 LBFGSLineSearch: 2 00:25:23 784.682859 1.477645 LBFGSLineSearch: 3 00:25:23 784.674629 0.338600 LBFGSLineSearch: 4 00:25:24 784.673380 0.239887 LBFGSLineSearch: 5 00:25:25 784.672517 0.127162 LBFGSLineSearch: 6 00:25:26 784.671939 0.126640 LBFGSLineSearch: 7 00:25:28 784.671638 0.108952 LBFGSLineSearch: 8 00:25:30 784.671071 0.068481 LBFGSLineSearch: 9 00:25:34 784.670888 0.016826 LBFGSLineSearch: 10 00:25:37 784.670884 0.000217 LBFGSLineSearch: 11 00:25:38 784.670884 0.000001 Minimization converged after 11 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:25:45 866.316960 4.082303 LBFGSLineSearch: 1 00:25:45 864.932496 2.262536 LBFGSLineSearch: 2 00:25:46 864.924775 1.432002 LBFGSLineSearch: 3 00:25:47 864.917230 0.331582 LBFGSLineSearch: 4 00:25:48 864.915884 0.271065 LBFGSLineSearch: 5 00:25:50 864.914988 0.152142 LBFGSLineSearch: 6 00:25:52 864.914426 0.114756 LBFGSLineSearch: 7 00:25:54 864.914120 0.097069 LBFGSLineSearch: 8 00:25:56 864.913766 0.084145 LBFGSLineSearch: 9 00:25:57 864.913577 0.024304 LBFGSLineSearch: 10 00:25:58 864.913565 0.001895 LBFGSLineSearch: 11 00:25:59 864.913565 0.000016 LBFGSLineSearch: 12 00:25:59 864.913565 0.000000 Minimization converged after 12 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:26:07 953.481247 4.428384 LBFGSLineSearch: 1 00:26:08 951.967620 2.303731 LBFGSLineSearch: 2 00:26:08 951.960082 1.373807 LBFGSLineSearch: 3 00:26:08 951.953076 0.330893 LBFGSLineSearch: 4 00:26:09 951.951391 0.298533 LBFGSLineSearch: 5 00:26:09 951.950513 0.176363 LBFGSLineSearch: 6 00:26:09 951.949991 0.102097 LBFGSLineSearch: 7 00:26:09 951.949551 0.078209 LBFGSLineSearch: 8 00:26:09 951.949271 0.014854 LBFGSLineSearch: 9 00:26:10 951.949267 0.005485 LBFGSLineSearch: 10 00:26:10 951.949267 0.000049 LBFGSLineSearch: 11 00:26:10 951.949267 0.000001 Minimization converged after 11 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:26:16 1048.004034 4.802738 LBFGSLineSearch: 1 00:26:19 1046.349126 2.348326 LBFGSLineSearch: 2 00:26:19 1046.341668 1.337549 LBFGSLineSearch: 3 00:26:19 1046.335014 0.338055 LBFGSLineSearch: 4 00:26:20 1046.332678 0.299482 LBFGSLineSearch: 5 00:26:22 1046.331936 0.194519 LBFGSLineSearch: 6 00:26:23 1046.331471 0.090004 LBFGSLineSearch: 7 00:26:23 1046.331230 0.092921 LBFGSLineSearch: 8 00:26:23 1046.331037 0.064715 LBFGSLineSearch: 9 00:26:23 1046.330873 0.032569 LBFGSLineSearch: 10 00:26:24 1046.330841 0.000659 LBFGSLineSearch: 11 00:26:24 1046.330841 0.000003 Minimization converged after 11 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:26:30 1150.479557 5.207435 LBFGSLineSearch: 1 00:26:30 1148.669639 2.403370 LBFGSLineSearch: 2 00:26:30 1148.662125 1.341113 LBFGSLineSearch: 3 00:26:30 1148.655610 0.356158 LBFGSLineSearch: 4 00:26:31 1148.652337 0.296192 LBFGSLineSearch: 5 00:26:31 1148.651764 0.210066 LBFGSLineSearch: 6 00:26:32 1148.651393 0.104372 LBFGSLineSearch: 7 00:26:32 1148.651244 0.092240 LBFGSLineSearch: 8 00:26:32 1148.651041 0.136847 LBFGSLineSearch: 9 00:26:33 1148.650861 0.048767 LBFGSLineSearch: 10 00:26:34 1148.650818 0.004549 LBFGSLineSearch: 11 00:26:35 1148.650817 0.000629 LBFGSLineSearch: 12 00:26:35 1148.650817 0.000188 LBFGSLineSearch: 13 00:26:36 1148.650817 0.000002 Minimization converged after 13 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:26:43 1261.543076 5.644613 LBFGSLineSearch: 1 00:26:44 1259.562791 2.481772 LBFGSLineSearch: 2 00:26:46 1259.555064 1.375523 LBFGSLineSearch: 3 00:26:48 1259.548452 0.437673 LBFGSLineSearch: 4 00:26:49 1259.544144 0.330085 LBFGSLineSearch: 5 00:26:49 1259.543370 0.215944 LBFGSLineSearch: 6 00:26:51 1259.543309 0.139167 LBFGSLineSearch: 7 00:26:52 1259.543194 0.085378 LBFGSLineSearch: 8 00:26:52 1259.542967 0.152486 LBFGSLineSearch: 9 00:26:54 1259.542802 0.016176 LBFGSLineSearch: 10 00:26:55 1259.542786 0.002721 LBFGSLineSearch: 11 00:26:58 1259.542786 0.000005 Minimization converged after 11 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:27:06 1381.872527 6.116487 LBFGSLineSearch: 1 00:27:07 1379.704702 2.595249 LBFGSLineSearch: 2 00:27:07 1379.696495 1.488014 LBFGSLineSearch: 3 00:27:08 1379.689532 0.564356 LBFGSLineSearch: 4 00:27:08 1379.684186 0.378149 LBFGSLineSearch: 5 00:27:09 1379.683634 0.307802 LBFGSLineSearch: 6 00:27:09 1379.683238 0.257469 LBFGSLineSearch: 7 00:27:10 1379.683117 0.141495 LBFGSLineSearch: 8 00:27:10 1379.682895 0.155784 LBFGSLineSearch: 9 00:27:10 1379.682762 0.028084 LBFGSLineSearch: 10 00:27:11 1379.682745 0.005689 LBFGSLineSearch: 11 00:27:11 1379.682744 0.000009 Minimization converged after 11 steps. Pressure: 3250.9973544308687 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:27:18 1512.189342 6.625330 LBFGSLineSearch: 1 00:27:19 1509.814715 2.752336 LBFGSLineSearch: 2 00:27:20 1509.805682 1.675612 LBFGSLineSearch: 3 00:27:21 1509.798072 0.742765 LBFGSLineSearch: 4 00:27:21 1509.791573 0.474219 LBFGSLineSearch: 5 00:27:23 1509.790888 0.400333 LBFGSLineSearch: 6 00:27:23 1509.790293 0.335797 LBFGSLineSearch: 7 00:27:24 1509.790178 0.214216 LBFGSLineSearch: 8 00:27:27 1509.789969 0.167466 LBFGSLineSearch: 9 00:27:32 1509.789890 0.057356 LBFGSLineSearch: 10 00:27:38 1509.789850 0.010475 LBFGSLineSearch: 11 00:27:42 1509.789848 0.004972 LBFGSLineSearch: 12 00:27:43 1509.789847 0.000425 LBFGSLineSearch: 13 00:27:47 1509.789847 0.000003 Minimization converged after 13 steps. Pressure: 3649.1211495028265 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:27:59 1653.258649 7.173442 LBFGSLineSearch: 1 00:28:02 1650.655606 2.962598 LBFGSLineSearch: 2 00:28:03 1650.645308 1.944762 LBFGSLineSearch: 3 00:28:05 1650.636707 0.974018 LBFGSLineSearch: 4 00:28:07 1650.628746 0.598972 LBFGSLineSearch: 5 00:28:09 1650.627742 0.472811 LBFGSLineSearch: 6 00:28:10 1650.626994 0.429447 LBFGSLineSearch: 7 00:28:11 1650.626884 0.300523 LBFGSLineSearch: 8 00:28:11 1650.626690 0.188666 LBFGSLineSearch: 9 00:28:12 1650.626625 0.043905 LBFGSLineSearch: 10 00:28:13 1650.626602 0.011783 LBFGSLineSearch: 11 00:28:16 1650.626597 0.009531 LBFGSLineSearch: 12 00:28:18 1650.626596 0.001554 LBFGSLineSearch: 13 00:28:19 1650.626596 0.000013 LBFGSLineSearch: 14 00:28:20 1650.626596 0.000000 Minimization converged after 14 steps. Pressure: 4095.9999999999973 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:28:27 1805.888737 7.763107 LBFGSLineSearch: 1 00:28:28 1803.033034 3.237251 LBFGSLineSearch: 2 00:28:28 1803.020907 2.310138 LBFGSLineSearch: 3 00:28:28 1803.010877 1.314289 LBFGSLineSearch: 4 00:28:28 1803.000935 0.697779 LBFGSLineSearch: 5 00:28:28 1802.999510 0.538145 LBFGSLineSearch: 6 00:28:28 1802.998597 0.513260 LBFGSLineSearch: 7 00:28:29 1802.998492 0.381712 LBFGSLineSearch: 8 00:28:29 1802.998310 0.199125 LBFGSLineSearch: 9 00:28:29 1802.998258 0.025567 LBFGSLineSearch: 10 00:28:29 1802.998248 0.011793 LBFGSLineSearch: 11 00:28:29 1802.998243 0.008203 LBFGSLineSearch: 12 00:28:30 1802.998243 0.001478 LBFGSLineSearch: 13 00:28:30 1802.998243 0.000009 Minimization converged after 13 steps. Pressure: 4597.60454987519 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:28:37 1970.929525 8.396568 LBFGSLineSearch: 1 00:28:38 1967.793988 3.589605 LBFGSLineSearch: 2 00:28:39 1967.779306 2.794534 LBFGSLineSearch: 3 00:28:39 1967.767224 1.837971 LBFGSLineSearch: 4 00:28:40 1967.754525 1.038495 LBFGSLineSearch: 5 00:28:41 1967.752568 0.590982 LBFGSLineSearch: 6 00:28:41 1967.751468 0.550429 LBFGSLineSearch: 7 00:28:42 1967.751369 0.425776 LBFGSLineSearch: 8 00:28:42 1967.751194 0.172961 LBFGSLineSearch: 9 00:28:42 1967.751160 0.011002 LBFGSLineSearch: 10 00:28:42 1967.751156 0.016921 LBFGSLineSearch: 11 00:28:42 1967.751156 0.002470 LBFGSLineSearch: 12 00:28:43 1967.751156 0.000000 Minimization converged after 12 steps. Pressure: 5160.636620369401 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:28:51 2149.269644 9.075924 LBFGSLineSearch: 1 00:28:52 2145.823814 4.034877 LBFGSLineSearch: 2 00:28:52 2145.805660 3.408886 LBFGSLineSearch: 3 00:28:52 2145.790695 2.571740 LBFGSLineSearch: 4 00:28:52 2145.774072 1.486037 LBFGSLineSearch: 5 00:28:53 2145.771415 0.653347 LBFGSLineSearch: 6 00:28:53 2145.770073 0.549627 LBFGSLineSearch: 7 00:28:54 2145.769970 0.431451 LBFGSLineSearch: 8 00:28:54 2145.769778 0.142652 LBFGSLineSearch: 9 00:28:54 2145.769753 0.000792 LBFGSLineSearch: 10 00:28:54 2145.769753 0.000785 LBFGSLineSearch: 11 00:28:55 2145.769753 0.000019 LBFGSLineSearch: 12 00:28:55 2145.769753 0.000000 Minimization converged after 12 steps. Pressure: 5792.618751480189 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:29:02 2341.831521 9.803088 LBFGSLineSearch: 1 00:29:02 2338.828230 4.544132 LBFGSLineSearch: 2 00:29:05 2338.774332 5.976167 LBFGSLineSearch: 3 00:29:05 2338.682290 11.570450 LBFGSLineSearch: 4 00:29:06 2338.414516 6.644878 LBFGSLineSearch: 5 00:29:06 2338.320321 4.689921 LBFGSLineSearch: 6 00:29:07 2338.043259 3.152244 LBFGSLineSearch: 7 00:29:07 2337.981858 1.606074 LBFGSLineSearch: 8 00:29:07 2337.971857 0.682741 LBFGSLineSearch: 9 00:29:07 2337.971278 0.021601 LBFGSLineSearch: 10 00:29:08 2337.971274 0.015634 LBFGSLineSearch: 11 00:29:08 2337.971274 0.005215 LBFGSLineSearch: 12 00:29:08 2337.971274 0.000014 LBFGSLineSearch: 13 00:29:08 2337.971274 0.000013 LBFGSLineSearch: 14 00:29:09 2337.971274 0.000013 LBFGSLineSearch: 15 00:29:09 2337.971274 0.000000 Minimization converged after 15 steps. Pressure: 6501.994708861737 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:29:15 2549.563460 10.579609 LBFGSLineSearch: 1 00:29:16 2546.141523 4.559893 LBFGSLineSearch: 2 00:29:16 2546.086370 6.371177 LBFGSLineSearch: 3 00:29:16 2546.003443 11.981593 LBFGSLineSearch: 4 00:29:16 2545.789117 6.902626 LBFGSLineSearch: 5 00:29:16 2545.711215 4.746792 LBFGSLineSearch: 6 00:29:17 2545.411913 4.191777 LBFGSLineSearch: 7 00:29:17 2545.313399 1.960755 LBFGSLineSearch: 8 00:29:17 2545.298096 0.784367 LBFGSLineSearch: 9 00:29:17 2545.297520 0.024838 LBFGSLineSearch: 10 00:29:17 2545.297507 0.015411 LBFGSLineSearch: 11 00:29:17 2545.297506 0.002307 LBFGSLineSearch: 12 00:29:17 2545.297506 0.000020 LBFGSLineSearch: 13 00:29:18 2545.297506 0.000020 LBFGSLineSearch: 14 00:29:18 2545.297506 0.000000 Minimization converged after 14 steps. Pressure: 7298.242299005653 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:29:23 2773.427409 11.406495 LBFGSLineSearch: 1 00:29:23 2769.538105 4.542540 Failed to get energy or crystal structure at pressure 7298.242299005653 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:29:25 -99.732839 0.000181 LBFGSLineSearch: 1 00:29:26 -99.732839 0.000026 LBFGSLineSearch: 2 00:29:28 -99.732839 0.000020 LBFGSLineSearch: 3 00:29:30 -99.732839 0.000006 Minimization converged after 3 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:29:37 -100.290269 0.027873 LBFGSLineSearch: 1 00:29:37 -100.290724 0.012841 LBFGSLineSearch: 2 00:29:38 -100.290792 0.005677 LBFGSLineSearch: 3 00:29:39 -100.290803 0.003455 LBFGSLineSearch: 4 00:29:39 -100.290804 0.001491 LBFGSLineSearch: 5 00:29:39 -100.290804 0.001131 LBFGSLineSearch: 6 00:29:40 -100.290805 0.000950 LBFGSLineSearch: 7 00:29:40 -100.290805 0.000843 LBFGSLineSearch: 8 00:29:40 -100.290805 0.000689 LBFGSLineSearch: 9 00:29:40 -100.290805 0.000472 LBFGSLineSearch: 10 00:29:41 -100.290805 0.000207 LBFGSLineSearch: 11 00:29:41 -100.290805 0.000103 LBFGSLineSearch: 12 00:29:41 -100.290805 0.000033 LBFGSLineSearch: 13 00:29:41 -100.290805 0.000011 LBFGSLineSearch: 14 00:29:41 -100.290805 0.000004 Minimization converged after 14 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:29:47 -100.849308 0.027926 LBFGSLineSearch: 1 00:29:48 -100.849766 0.012837 LBFGSLineSearch: 2 00:29:49 -100.849837 0.005739 LBFGSLineSearch: 3 00:29:50 -100.849848 0.003456 LBFGSLineSearch: 4 00:29:50 -100.849849 0.001544 LBFGSLineSearch: 5 00:29:50 -100.849849 0.001182 LBFGSLineSearch: 6 00:29:51 -100.849850 0.000996 LBFGSLineSearch: 7 00:29:51 -100.849850 0.000879 LBFGSLineSearch: 8 00:29:52 -100.849850 0.000732 LBFGSLineSearch: 9 00:29:52 -100.849850 0.000484 LBFGSLineSearch: 10 00:29:53 -100.849850 0.000223 LBFGSLineSearch: 11 00:29:53 -100.849850 0.000098 LBFGSLineSearch: 12 00:29:54 -100.849850 0.000035 LBFGSLineSearch: 13 00:29:55 -100.849850 0.000012 LBFGSLineSearch: 14 00:29:55 -100.849850 0.000005 Minimization converged after 14 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:30:01 -101.409439 0.027980 LBFGSLineSearch: 1 00:30:01 -101.409900 0.012855 LBFGSLineSearch: 2 00:30:01 -101.409973 0.005804 LBFGSLineSearch: 3 00:30:01 -101.409984 0.003446 LBFGSLineSearch: 4 00:30:02 -101.409986 0.001603 LBFGSLineSearch: 5 00:30:02 -101.409986 0.001236 LBFGSLineSearch: 6 00:30:02 -101.409986 0.001042 LBFGSLineSearch: 7 00:30:02 -101.409986 0.000915 LBFGSLineSearch: 8 00:30:03 -101.409986 0.000782 LBFGSLineSearch: 9 00:30:05 -101.409986 0.000499 LBFGSLineSearch: 10 00:30:06 -101.409987 0.000238 LBFGSLineSearch: 11 00:30:07 -101.409987 0.000098 LBFGSLineSearch: 12 00:30:07 -101.409987 0.000036 LBFGSLineSearch: 13 00:30:08 -101.409987 0.000013 LBFGSLineSearch: 14 00:30:08 -101.409987 0.000005 Minimization converged after 14 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:30:14 -101.970673 0.028035 LBFGSLineSearch: 1 00:30:16 -101.971137 0.012875 LBFGSLineSearch: 2 00:30:17 -101.971213 0.005872 LBFGSLineSearch: 3 00:30:17 -101.971224 0.003435 LBFGSLineSearch: 4 00:30:18 -101.971226 0.001666 LBFGSLineSearch: 5 00:30:19 -101.971226 0.001293 LBFGSLineSearch: 6 00:30:19 -101.971226 0.001089 LBFGSLineSearch: 7 00:30:19 -101.971226 0.000952 LBFGSLineSearch: 8 00:30:20 -101.971226 0.000836 LBFGSLineSearch: 9 00:30:20 -101.971227 0.000515 LBFGSLineSearch: 10 00:30:20 -101.971227 0.000254 LBFGSLineSearch: 11 00:30:23 -101.971227 0.000098 LBFGSLineSearch: 12 00:30:28 -101.971227 0.000038 LBFGSLineSearch: 13 00:30:29 -101.971227 0.000014 LBFGSLineSearch: 14 00:30:30 -101.971227 0.000005 Minimization converged after 14 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:30:37 -102.533023 0.028090 LBFGSLineSearch: 1 00:30:38 -102.533491 0.012897 LBFGSLineSearch: 2 00:30:38 -102.533569 0.005944 LBFGSLineSearch: 3 00:30:39 -102.533580 0.003423 LBFGSLineSearch: 4 00:30:39 -102.533582 0.001732 LBFGSLineSearch: 5 00:30:40 -102.533582 0.001353 LBFGSLineSearch: 6 00:30:41 -102.533582 0.001140 LBFGSLineSearch: 7 00:30:41 -102.533583 0.000990 LBFGSLineSearch: 8 00:30:42 -102.533583 0.000893 LBFGSLineSearch: 9 00:30:42 -102.533583 0.000532 LBFGSLineSearch: 10 00:30:43 -102.533583 0.000271 LBFGSLineSearch: 11 00:30:44 -102.533583 0.000099 LBFGSLineSearch: 12 00:30:45 -102.533583 0.000040 LBFGSLineSearch: 13 00:30:47 -102.533583 0.000015 LBFGSLineSearch: 14 00:30:48 -102.533583 0.000005 Minimization converged after 14 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:30:54 -103.096502 0.028146 LBFGSLineSearch: 1 00:30:54 -103.096974 0.012920 LBFGSLineSearch: 2 00:30:54 -103.097054 0.006018 LBFGSLineSearch: 3 00:30:55 -103.097066 0.003411 LBFGSLineSearch: 4 00:30:55 -103.097068 0.001801 LBFGSLineSearch: 5 00:30:55 -103.097068 0.001417 LBFGSLineSearch: 6 00:30:55 -103.097068 0.001002 LBFGSLineSearch: 7 00:30:56 -103.097068 0.001104 LBFGSLineSearch: 8 00:30:56 -103.097069 0.000705 LBFGSLineSearch: 9 00:30:57 -103.097069 0.000283 LBFGSLineSearch: 10 00:30:57 -103.097069 0.000075 LBFGSLineSearch: 11 00:30:58 -103.097069 0.000022 LBFGSLineSearch: 12 00:30:58 -103.097069 0.000008 Minimization converged after 12 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:04 -103.661124 0.028204 LBFGSLineSearch: 1 00:31:04 -103.661599 0.012963 LBFGSLineSearch: 2 00:31:05 -103.661682 0.006100 LBFGSLineSearch: 3 00:31:06 -103.661694 0.003419 LBFGSLineSearch: 4 00:31:07 -103.661696 0.001870 LBFGSLineSearch: 5 00:31:08 -103.661697 0.001482 LBFGSLineSearch: 6 00:31:08 -103.661697 0.001049 LBFGSLineSearch: 7 00:31:09 -103.661697 0.001147 LBFGSLineSearch: 8 00:31:09 -103.661698 0.000766 LBFGSLineSearch: 9 00:31:09 -103.661698 0.000320 LBFGSLineSearch: 10 00:31:10 -103.661698 0.000077 LBFGSLineSearch: 11 00:31:11 -103.661698 0.000024 LBFGSLineSearch: 12 00:31:11 -103.661698 0.000008 Minimization converged after 12 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:17 -104.226902 0.028261 LBFGSLineSearch: 1 00:31:21 -104.227381 0.012998 LBFGSLineSearch: 2 00:31:22 -104.227467 0.006186 LBFGSLineSearch: 3 00:31:23 -104.227479 0.003403 LBFGSLineSearch: 4 00:31:23 -104.227481 0.001947 LBFGSLineSearch: 5 00:31:24 -104.227482 0.001552 LBFGSLineSearch: 6 00:31:24 -104.227482 0.001089 LBFGSLineSearch: 7 00:31:24 -104.227482 0.001191 LBFGSLineSearch: 8 00:31:25 -104.227483 0.000779 LBFGSLineSearch: 9 00:31:25 -104.227483 0.000330 LBFGSLineSearch: 10 00:31:25 -104.227483 0.000078 LBFGSLineSearch: 11 00:31:26 -104.227483 0.000024 LBFGSLineSearch: 12 00:31:26 -104.227483 0.000009 Minimization converged after 12 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:31 -104.793851 0.028319 LBFGSLineSearch: 1 00:31:33 -104.794333 0.013030 LBFGSLineSearch: 2 00:31:34 -104.794422 0.006276 LBFGSLineSearch: 3 00:31:35 -104.794435 0.003386 LBFGSLineSearch: 4 00:31:36 -104.794437 0.002030 LBFGSLineSearch: 5 00:31:37 -104.794437 0.001627 LBFGSLineSearch: 6 00:31:38 -104.794437 0.001130 LBFGSLineSearch: 7 00:31:38 -104.794438 0.001236 LBFGSLineSearch: 8 00:31:39 -104.794438 0.000789 LBFGSLineSearch: 9 00:31:40 -104.794438 0.000339 LBFGSLineSearch: 10 00:31:40 -104.794438 0.000081 LBFGSLineSearch: 11 00:31:41 -104.794438 0.000023 LBFGSLineSearch: 12 00:31:41 -104.794438 0.000010 Minimization converged after 12 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:48 -105.361984 0.028378 LBFGSLineSearch: 1 00:31:49 -105.362470 0.013063 LBFGSLineSearch: 2 00:31:50 -105.362562 0.006370 LBFGSLineSearch: 3 00:31:52 -105.362575 0.003368 LBFGSLineSearch: 4 00:31:52 -105.362577 0.002117 LBFGSLineSearch: 5 00:31:52 -105.362578 0.001705 LBFGSLineSearch: 6 00:31:52 -105.362578 0.001172 LBFGSLineSearch: 7 00:31:52 -105.362578 0.001280 LBFGSLineSearch: 8 00:31:53 -105.362579 0.000793 LBFGSLineSearch: 9 00:31:53 -105.362579 0.000345 LBFGSLineSearch: 10 00:31:53 -105.362579 0.000085 LBFGSLineSearch: 11 00:31:53 -105.362579 0.000025 LBFGSLineSearch: 12 00:31:54 -105.362579 0.000010 Minimization converged after 12 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:02 -105.931317 0.028438 LBFGSLineSearch: 1 00:32:02 -105.931807 0.013099 LBFGSLineSearch: 2 00:32:03 -105.931902 0.006469 LBFGSLineSearch: 3 00:32:05 -105.931916 0.003418 LBFGSLineSearch: 4 00:32:06 -105.931918 0.002210 LBFGSLineSearch: 5 00:32:06 -105.931918 0.001789 LBFGSLineSearch: 6 00:32:07 -105.931918 0.001214 LBFGSLineSearch: 7 00:32:07 -105.931919 0.001325 LBFGSLineSearch: 8 00:32:08 -105.931920 0.000792 LBFGSLineSearch: 9 00:32:08 -105.931920 0.000350 LBFGSLineSearch: 10 00:32:08 -105.931920 0.000091 LBFGSLineSearch: 11 00:32:09 -105.931920 0.000029 LBFGSLineSearch: 12 00:32:09 -105.931920 0.000010 Minimization converged after 12 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:15 -106.501866 0.028498 LBFGSLineSearch: 1 00:32:16 -106.502359 0.013138 LBFGSLineSearch: 2 00:32:16 -106.502457 0.006572 LBFGSLineSearch: 3 00:32:17 -106.502472 0.003544 LBFGSLineSearch: 4 00:32:18 -106.502474 0.002309 LBFGSLineSearch: 5 00:32:18 -106.502474 0.001879 LBFGSLineSearch: 6 00:32:19 -106.502474 0.001259 LBFGSLineSearch: 7 00:32:19 -106.502475 0.001370 LBFGSLineSearch: 8 00:32:19 -106.502476 0.000787 LBFGSLineSearch: 9 00:32:20 -106.502476 0.000355 LBFGSLineSearch: 10 00:32:20 -106.502476 0.000100 LBFGSLineSearch: 11 00:32:21 -106.502476 0.000035 LBFGSLineSearch: 12 00:32:21 -106.502476 0.000009 Minimization converged after 12 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:28 -107.073645 0.028559 LBFGSLineSearch: 1 00:32:28 -107.074142 0.013182 LBFGSLineSearch: 2 00:32:30 -107.074244 0.006682 LBFGSLineSearch: 3 00:32:34 -107.074259 0.003677 LBFGSLineSearch: 4 00:32:35 -107.074261 0.002415 LBFGSLineSearch: 5 00:32:36 -107.074261 0.001974 LBFGSLineSearch: 6 00:32:37 -107.074262 0.001304 LBFGSLineSearch: 7 00:32:37 -107.074262 0.001415 LBFGSLineSearch: 8 00:32:38 -107.074263 0.000779 LBFGSLineSearch: 9 00:32:39 -107.074263 0.000360 LBFGSLineSearch: 10 00:32:39 -107.074263 0.000110 LBFGSLineSearch: 11 00:32:40 -107.074263 0.000044 LBFGSLineSearch: 12 00:32:41 -107.074263 0.000009 Minimization converged after 12 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:49 -107.646672 0.028621 LBFGSLineSearch: 1 00:32:50 -107.647173 0.013231 LBFGSLineSearch: 2 00:32:50 -107.647278 0.006798 LBFGSLineSearch: 3 00:32:51 -107.647294 0.003819 LBFGSLineSearch: 4 00:32:51 -107.647296 0.002528 LBFGSLineSearch: 5 00:32:52 -107.647296 0.002075 LBFGSLineSearch: 6 00:32:53 -107.647297 0.001352 LBFGSLineSearch: 7 00:32:55 -107.647297 0.001459 LBFGSLineSearch: 8 00:32:55 -107.647299 0.000767 LBFGSLineSearch: 9 00:32:55 -107.647299 0.000366 LBFGSLineSearch: 10 00:32:56 -107.647299 0.000123 LBFGSLineSearch: 11 00:32:56 -107.647299 0.000054 LBFGSLineSearch: 12 00:32:56 -107.647299 0.000008 Minimization converged after 12 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:04 -108.220964 0.028683 LBFGSLineSearch: 1 00:33:05 -108.221469 0.013284 LBFGSLineSearch: 2 00:33:05 -108.221577 0.006921 LBFGSLineSearch: 3 00:33:06 -108.221593 0.003972 LBFGSLineSearch: 4 00:33:06 -108.221596 0.002650 LBFGSLineSearch: 5 00:33:08 -108.221596 0.002185 LBFGSLineSearch: 6 00:33:09 -108.221597 0.001403 LBFGSLineSearch: 7 00:33:09 -108.221597 0.001503 LBFGSLineSearch: 8 00:33:10 -108.221599 0.000753 LBFGSLineSearch: 9 00:33:11 -108.221599 0.000184 LBFGSLineSearch: 10 00:33:12 -108.221599 0.000174 LBFGSLineSearch: 11 00:33:14 -108.221599 0.000016 LBFGSLineSearch: 12 00:33:14 -108.221599 0.000000 Minimization converged after 12 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:22 -108.796537 0.028747 LBFGSLineSearch: 1 00:33:22 -108.797047 0.013322 LBFGSLineSearch: 2 00:33:23 -108.797159 0.007037 LBFGSLineSearch: 3 00:33:23 -108.797176 0.004134 LBFGSLineSearch: 4 00:33:25 -108.797178 0.002780 LBFGSLineSearch: 5 00:33:26 -108.797179 0.002301 LBFGSLineSearch: 6 00:33:26 -108.797179 0.001455 LBFGSLineSearch: 7 00:33:27 -108.797180 0.001547 LBFGSLineSearch: 8 00:33:31 -108.797182 0.000729 LBFGSLineSearch: 9 00:33:32 -108.797182 0.000214 LBFGSLineSearch: 10 00:33:32 -108.797182 0.000203 LBFGSLineSearch: 11 00:33:32 -108.797182 0.000023 LBFGSLineSearch: 12 00:33:33 -108.797182 0.000000 Minimization converged after 12 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:41 -109.373412 0.028811 LBFGSLineSearch: 1 00:33:42 -109.373925 0.013386 LBFGSLineSearch: 2 00:33:43 -109.374041 0.007178 LBFGSLineSearch: 3 00:33:44 -109.374059 0.004308 LBFGSLineSearch: 4 00:33:44 -109.374061 0.002921 LBFGSLineSearch: 5 00:33:45 -109.374062 0.002426 LBFGSLineSearch: 6 00:33:45 -109.374062 0.001513 LBFGSLineSearch: 7 00:33:46 -109.374063 0.001592 LBFGSLineSearch: 8 00:33:46 -109.374065 0.000717 LBFGSLineSearch: 9 00:33:47 -109.374065 0.000239 LBFGSLineSearch: 10 00:33:47 -109.374065 0.000347 LBFGSLineSearch: 11 00:33:48 -109.374065 0.000038 LBFGSLineSearch: 12 00:33:49 -109.374065 0.000010 Minimization converged after 12 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:55 -109.951606 0.028877 LBFGSLineSearch: 1 00:33:56 -109.952123 0.013466 LBFGSLineSearch: 2 00:33:57 -109.952243 0.007349 LBFGSLineSearch: 3 00:33:58 -109.952262 0.004496 LBFGSLineSearch: 4 00:33:59 -109.952264 0.003074 LBFGSLineSearch: 5 00:33:59 -109.952265 0.002562 LBFGSLineSearch: 6 00:33:59 -109.952265 0.001614 LBFGSLineSearch: 7 00:34:00 -109.952266 0.001640 LBFGSLineSearch: 8 00:34:00 -109.952268 0.000749 LBFGSLineSearch: 9 00:34:00 -109.952269 0.000436 LBFGSLineSearch: 10 00:34:00 -109.952269 0.000224 LBFGSLineSearch: 11 00:34:01 -109.952269 0.000131 LBFGSLineSearch: 12 00:34:01 -109.952269 0.000029 LBFGSLineSearch: 13 00:34:01 -109.952269 0.000001 Minimization converged after 13 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:08 -110.531139 0.028944 LBFGSLineSearch: 1 00:34:08 -110.531661 0.013535 LBFGSLineSearch: 2 00:34:09 -110.531785 0.007495 LBFGSLineSearch: 3 00:34:11 -110.531804 0.004696 LBFGSLineSearch: 4 00:34:11 -110.531807 0.003237 LBFGSLineSearch: 5 00:34:12 -110.531807 0.002707 LBFGSLineSearch: 6 00:34:12 -110.531808 0.001724 LBFGSLineSearch: 7 00:34:12 -110.531809 0.001706 LBFGSLineSearch: 8 00:34:13 -110.531811 0.000814 LBFGSLineSearch: 9 00:34:13 -110.531812 0.000456 LBFGSLineSearch: 10 00:34:13 -110.531812 0.000243 LBFGSLineSearch: 11 00:34:14 -110.531812 0.000139 LBFGSLineSearch: 12 00:34:14 -110.531812 0.000030 LBFGSLineSearch: 13 00:34:14 -110.531812 0.000002 Minimization converged after 13 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:20 -111.112032 0.029011 LBFGSLineSearch: 1 00:34:20 -111.112558 0.013622 LBFGSLineSearch: 2 00:34:20 -111.112687 0.007673 LBFGSLineSearch: 3 00:34:21 -111.112707 0.004913 LBFGSLineSearch: 4 00:34:21 -111.112710 0.003416 LBFGSLineSearch: 5 00:34:21 -111.112710 0.002865 LBFGSLineSearch: 6 00:34:22 -111.112711 0.001844 LBFGSLineSearch: 7 00:34:23 -111.112713 0.001789 LBFGSLineSearch: 8 00:34:24 -111.112715 0.000967 LBFGSLineSearch: 9 00:34:26 -111.112715 0.000519 LBFGSLineSearch: 10 00:34:27 -111.112716 0.000308 LBFGSLineSearch: 11 00:34:28 -111.112716 0.000187 LBFGSLineSearch: 12 00:34:30 -111.112716 0.000042 LBFGSLineSearch: 13 00:34:30 -111.112716 0.000000 Minimization converged after 13 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:39 -111.694306 0.029080 LBFGSLineSearch: 1 00:34:39 -111.694837 0.013713 LBFGSLineSearch: 2 00:34:39 -111.694970 0.007858 LBFGSLineSearch: 3 00:34:40 -111.694991 0.005153 LBFGSLineSearch: 4 00:34:41 -111.694995 0.003613 LBFGSLineSearch: 5 00:34:43 -111.694995 0.003038 LBFGSLineSearch: 6 00:34:44 -111.694996 0.001978 LBFGSLineSearch: 7 00:34:45 -111.694998 0.001864 LBFGSLineSearch: 8 00:34:50 -111.695000 0.001159 LBFGSLineSearch: 9 00:34:54 -111.695001 0.000615 LBFGSLineSearch: 10 00:34:59 -111.695001 0.000377 LBFGSLineSearch: 11 00:34:59 -111.695001 0.000253 LBFGSLineSearch: 12 00:35:00 -111.695001 0.000071 LBFGSLineSearch: 13 00:35:01 -111.695001 0.000023 LBFGSLineSearch: 14 00:35:01 -111.695001 0.000001 Minimization converged after 14 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:08 -112.277985 0.029149 LBFGSLineSearch: 1 00:35:08 -112.278521 0.013816 LBFGSLineSearch: 2 00:35:08 -112.278659 0.008061 LBFGSLineSearch: 3 00:35:09 -112.278681 0.005414 LBFGSLineSearch: 4 00:35:09 -112.278684 0.003829 LBFGSLineSearch: 5 00:35:09 -112.278685 0.003228 LBFGSLineSearch: 6 00:35:10 -112.278686 0.002126 LBFGSLineSearch: 7 00:35:13 -112.278688 0.001933 LBFGSLineSearch: 8 00:35:16 -112.278691 0.001396 LBFGSLineSearch: 9 00:35:16 -112.278692 0.000762 LBFGSLineSearch: 10 00:35:17 -112.278692 0.000421 LBFGSLineSearch: 11 00:35:17 -112.278692 0.000210 LBFGSLineSearch: 12 00:35:18 -112.278692 0.000034 LBFGSLineSearch: 13 00:35:19 -112.278692 0.000007 Minimization converged after 13 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:27 -112.863093 0.029220 LBFGSLineSearch: 1 00:35:28 -112.863633 0.013921 LBFGSLineSearch: 2 00:35:28 -112.863776 0.008271 LBFGSLineSearch: 3 00:35:29 -112.863799 0.005701 LBFGSLineSearch: 4 00:35:32 -112.863803 0.004070 LBFGSLineSearch: 5 00:35:33 -112.863804 0.003438 LBFGSLineSearch: 6 00:35:34 -112.863805 0.002290 LBFGSLineSearch: 7 00:35:35 -112.863807 0.002004 LBFGSLineSearch: 8 00:35:35 -112.863810 0.001653 LBFGSLineSearch: 9 00:35:36 -112.863811 0.000934 LBFGSLineSearch: 10 00:35:36 -112.863812 0.000544 LBFGSLineSearch: 11 00:35:37 -112.863812 0.000383 LBFGSLineSearch: 12 00:35:37 -112.863812 0.000216 LBFGSLineSearch: 13 00:35:38 -112.863812 0.000041 LBFGSLineSearch: 14 00:35:39 -112.863812 0.000024 LBFGSLineSearch: 15 00:35:40 -112.863812 0.000001 Minimization converged after 15 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:48 -113.449654 0.029292 LBFGSLineSearch: 1 00:35:49 -113.450199 0.014050 LBFGSLineSearch: 2 00:35:49 -113.450347 0.008526 LBFGSLineSearch: 3 00:35:49 -113.450372 0.006020 LBFGSLineSearch: 4 00:35:50 -113.450376 0.004337 LBFGSLineSearch: 5 00:35:50 -113.450377 0.003671 LBFGSLineSearch: 6 00:35:50 -113.450378 0.002474 LBFGSLineSearch: 7 00:35:51 -113.450381 0.002139 LBFGSLineSearch: 8 00:35:51 -113.450385 0.001982 LBFGSLineSearch: 9 00:35:52 -113.450386 0.001191 LBFGSLineSearch: 10 00:35:52 -113.450386 0.000632 LBFGSLineSearch: 11 00:35:53 -113.450386 0.000435 LBFGSLineSearch: 12 00:35:53 -113.450386 0.000286 LBFGSLineSearch: 13 00:35:53 -113.450386 0.000085 LBFGSLineSearch: 14 00:35:53 -113.450386 0.000006 Minimization converged after 14 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:02 -114.037697 0.029366 LBFGSLineSearch: 1 00:36:02 -114.038246 0.014169 LBFGSLineSearch: 2 00:36:02 -114.038401 0.008794 LBFGSLineSearch: 3 00:36:03 -114.038427 0.006373 LBFGSLineSearch: 4 00:36:03 -114.038431 0.004635 LBFGSLineSearch: 5 00:36:03 -114.038432 0.003930 LBFGSLineSearch: 6 00:36:03 -114.038434 0.002680 LBFGSLineSearch: 7 00:36:04 -114.038437 0.002307 LBFGSLineSearch: 8 00:36:04 -114.038441 0.002323 LBFGSLineSearch: 9 00:36:04 -114.038443 0.001450 LBFGSLineSearch: 10 00:36:05 -114.038443 0.000714 LBFGSLineSearch: 11 00:36:05 -114.038443 0.000481 LBFGSLineSearch: 12 00:36:06 -114.038443 0.000323 LBFGSLineSearch: 13 00:36:06 -114.038443 0.000109 LBFGSLineSearch: 14 00:36:06 -114.038443 0.000009 Minimization converged after 14 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:15 -114.627251 0.029441 LBFGSLineSearch: 1 00:36:15 -114.627805 0.014313 LBFGSLineSearch: 2 00:36:16 -114.627966 0.009090 LBFGSLineSearch: 3 00:36:16 -114.627993 0.006772 LBFGSLineSearch: 4 00:36:17 -114.627998 0.004974 LBFGSLineSearch: 5 00:36:18 -114.627999 0.004222 LBFGSLineSearch: 6 00:36:19 -114.628001 0.002912 LBFGSLineSearch: 7 00:36:19 -114.628005 0.002518 LBFGSLineSearch: 8 00:36:20 -114.628010 0.002674 LBFGSLineSearch: 9 00:36:20 -114.628012 0.001721 LBFGSLineSearch: 10 00:36:21 -114.628012 0.000815 LBFGSLineSearch: 11 00:36:22 -114.628013 0.000522 LBFGSLineSearch: 12 00:36:22 -114.628013 0.000363 LBFGSLineSearch: 13 00:36:22 -114.628013 0.000136 LBFGSLineSearch: 14 00:36:22 -114.628013 0.000014 LBFGSLineSearch: 15 00:36:23 -114.628013 0.000001 Minimization converged after 15 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:30 -115.218349 0.029517 LBFGSLineSearch: 1 00:36:32 -115.218907 0.014547 LBFGSLineSearch: 2 00:36:34 -115.219074 0.009428 LBFGSLineSearch: 3 00:36:36 -115.219104 0.007233 LBFGSLineSearch: 4 00:36:37 -115.219109 0.005367 LBFGSLineSearch: 5 00:36:38 -115.219111 0.004557 LBFGSLineSearch: 6 00:36:39 -115.219113 0.003173 LBFGSLineSearch: 7 00:36:39 -115.219118 0.002775 LBFGSLineSearch: 8 00:36:39 -115.219123 0.003025 LBFGSLineSearch: 9 00:36:39 -115.219126 0.002024 LBFGSLineSearch: 10 00:36:40 -115.219126 0.000973 LBFGSLineSearch: 11 00:36:40 -115.219126 0.000603 LBFGSLineSearch: 12 00:36:40 -115.219127 0.000425 LBFGSLineSearch: 13 00:36:40 -115.219127 0.000180 LBFGSLineSearch: 14 00:36:42 -115.219127 0.000024 LBFGSLineSearch: 15 00:36:42 -115.219127 0.000001 Minimization converged after 15 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:50 -115.811025 0.029595 LBFGSLineSearch: 1 00:36:51 -115.811588 0.014755 LBFGSLineSearch: 2 00:36:52 -115.811762 0.009798 LBFGSLineSearch: 3 00:36:53 -115.811794 0.007752 LBFGSLineSearch: 4 00:36:53 -115.811800 0.005813 LBFGSLineSearch: 5 00:36:54 -115.811802 0.004937 LBFGSLineSearch: 6 00:36:55 -115.811804 0.003471 LBFGSLineSearch: 7 00:36:55 -115.811810 0.003093 LBFGSLineSearch: 8 00:36:56 -115.811816 0.003371 LBFGSLineSearch: 9 00:36:56 -115.811820 0.002582 LBFGSLineSearch: 10 00:36:57 -115.811821 0.000943 LBFGSLineSearch: 11 00:36:58 -115.811821 0.000750 LBFGSLineSearch: 12 00:36:58 -115.811821 0.000549 LBFGSLineSearch: 13 00:36:59 -115.811821 0.000217 LBFGSLineSearch: 14 00:36:59 -115.811821 0.000031 LBFGSLineSearch: 15 00:36:59 -115.811821 0.000005 Minimization converged after 15 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:07 -116.405319 0.029677 LBFGSLineSearch: 1 00:37:08 -116.405888 0.015007 LBFGSLineSearch: 2 00:37:09 -116.406067 0.009374 LBFGSLineSearch: 3 00:37:09 -116.406098 0.006906 LBFGSLineSearch: 4 00:37:10 -116.406104 0.004896 LBFGSLineSearch: 5 00:37:10 -116.406104 0.004048 LBFGSLineSearch: 6 00:37:10 -116.406106 0.002465 LBFGSLineSearch: 7 00:37:11 -116.406109 0.002189 LBFGSLineSearch: 8 00:37:11 -116.406112 0.002455 LBFGSLineSearch: 9 00:37:11 -116.406114 0.000953 LBFGSLineSearch: 10 00:37:12 -116.406114 0.000209 LBFGSLineSearch: 11 00:37:13 -116.406114 0.000208 LBFGSLineSearch: 12 00:37:15 -116.406114 0.000090 LBFGSLineSearch: 13 00:37:16 -116.406114 0.000002 Minimization converged after 13 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:24 -117.001205 0.029755 LBFGSLineSearch: 1 00:37:25 -117.001780 0.014951 LBFGSLineSearch: 2 00:37:26 -117.001966 0.009398 LBFGSLineSearch: 3 00:37:26 -117.001998 0.006877 LBFGSLineSearch: 4 00:37:26 -117.002003 0.004880 LBFGSLineSearch: 5 00:37:26 -117.002004 0.004057 LBFGSLineSearch: 6 00:37:27 -117.002005 0.002515 LBFGSLineSearch: 7 00:37:27 -117.002009 0.002215 LBFGSLineSearch: 8 00:37:27 -117.002011 0.002403 LBFGSLineSearch: 9 00:37:28 -117.002013 0.000891 LBFGSLineSearch: 10 00:37:28 -117.002013 0.000187 LBFGSLineSearch: 11 00:37:28 -117.002013 0.000158 LBFGSLineSearch: 12 00:37:28 -117.002013 0.000033 LBFGSLineSearch: 13 00:37:28 -117.002013 0.000000 Minimization converged after 13 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:37 -117.598725 0.029836 LBFGSLineSearch: 1 00:37:39 -117.599305 0.014997 LBFGSLineSearch: 2 00:37:42 -117.599498 0.009568 LBFGSLineSearch: 3 00:37:44 -117.599531 0.007027 LBFGSLineSearch: 4 00:37:46 -117.599537 0.004984 LBFGSLineSearch: 5 00:37:47 -117.599537 0.004143 LBFGSLineSearch: 6 00:37:49 -117.599539 0.002573 LBFGSLineSearch: 7 00:37:49 -117.599543 0.002223 LBFGSLineSearch: 8 00:37:50 -117.599545 0.002515 LBFGSLineSearch: 9 00:37:52 -117.599547 0.000927 LBFGSLineSearch: 10 00:37:52 -117.599547 0.000182 LBFGSLineSearch: 11 00:37:53 -117.599547 0.000155 LBFGSLineSearch: 12 00:37:53 -117.599547 0.000033 LBFGSLineSearch: 13 00:37:53 -117.599547 0.000000 Minimization converged after 13 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:00 -118.197908 0.029918 LBFGSLineSearch: 1 00:38:03 -118.198493 0.014998 LBFGSLineSearch: 2 00:38:05 -118.198693 0.009742 LBFGSLineSearch: 3 00:38:06 -118.198728 0.007183 LBFGSLineSearch: 4 00:38:07 -118.198734 0.005091 LBFGSLineSearch: 5 00:38:07 -118.198735 0.004233 LBFGSLineSearch: 6 00:38:08 -118.198736 0.002632 LBFGSLineSearch: 7 00:38:09 -118.198741 0.002229 LBFGSLineSearch: 8 00:38:09 -118.198743 0.002611 LBFGSLineSearch: 9 00:38:10 -118.198745 0.000963 LBFGSLineSearch: 10 00:38:10 -118.198745 0.000176 LBFGSLineSearch: 11 00:38:11 -118.198745 0.000151 LBFGSLineSearch: 12 00:38:11 -118.198745 0.000033 LBFGSLineSearch: 13 00:38:11 -118.198745 0.000000 Minimization converged after 13 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:19 -118.798785 0.030002 LBFGSLineSearch: 1 00:38:19 -118.799375 0.015000 LBFGSLineSearch: 2 00:38:20 -118.799583 0.009923 LBFGSLineSearch: 3 00:38:20 -118.799619 0.007348 LBFGSLineSearch: 4 00:38:20 -118.799625 0.005205 LBFGSLineSearch: 5 00:38:21 -118.799626 0.004327 LBFGSLineSearch: 6 00:38:22 -118.799628 0.002694 LBFGSLineSearch: 7 00:38:22 -118.799633 0.002233 LBFGSLineSearch: 8 00:38:23 -118.799635 0.002696 LBFGSLineSearch: 9 00:38:23 -118.799637 0.000998 LBFGSLineSearch: 10 00:38:23 -118.799637 0.000169 LBFGSLineSearch: 11 00:38:25 -118.799637 0.000145 LBFGSLineSearch: 12 00:38:25 -118.799637 0.000032 LBFGSLineSearch: 13 00:38:25 -118.799637 0.000000 Minimization converged after 13 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:32 -119.401387 0.030087 LBFGSLineSearch: 1 00:38:32 -119.402147 0.027982 LBFGSLineSearch: 2 00:38:33 -119.402198 0.010141 LBFGSLineSearch: 3 00:38:33 -119.402235 0.011564 LBFGSLineSearch: 4 00:38:33 -119.402242 0.005207 LBFGSLineSearch: 5 00:38:34 -119.402244 0.004505 LBFGSLineSearch: 6 00:38:36 -119.402246 0.004781 LBFGSLineSearch: 7 00:38:37 -119.402251 0.003241 LBFGSLineSearch: 8 00:38:39 -119.402254 0.001878 LBFGSLineSearch: 9 00:38:41 -119.402255 0.000817 LBFGSLineSearch: 10 00:38:41 -119.402255 0.000228 LBFGSLineSearch: 11 00:38:42 -119.402255 0.000117 LBFGSLineSearch: 12 00:38:43 -119.402255 0.000128 LBFGSLineSearch: 13 00:38:43 -119.402255 0.000036 LBFGSLineSearch: 14 00:38:44 -119.402255 0.000000 Minimization converged after 14 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:50 -120.005747 0.030175 LBFGSLineSearch: 1 00:38:51 -120.006520 0.028287 LBFGSLineSearch: 2 00:38:51 -120.006573 0.010338 LBFGSLineSearch: 3 00:38:51 -120.006602 0.007724 LBFGSLineSearch: 4 00:38:52 -120.006618 0.005330 LBFGSLineSearch: 5 00:38:53 -120.006620 0.004825 LBFGSLineSearch: 6 00:38:55 -120.006621 0.003708 LBFGSLineSearch: 7 00:38:55 -120.006627 0.003613 LBFGSLineSearch: 8 00:38:56 -120.006631 0.002669 LBFGSLineSearch: 9 00:38:56 -120.006632 0.001207 LBFGSLineSearch: 10 00:38:56 -120.006632 0.000565 LBFGSLineSearch: 11 00:38:56 -120.006632 0.000108 LBFGSLineSearch: 12 00:38:56 -120.006632 0.000117 LBFGSLineSearch: 13 00:38:57 -120.006632 0.000024 LBFGSLineSearch: 14 00:38:57 -120.006632 0.000000 Minimization converged after 14 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:05 -120.611900 0.030263 LBFGSLineSearch: 1 00:39:06 -120.612686 0.028603 LBFGSLineSearch: 2 00:39:06 -120.612740 0.010543 LBFGSLineSearch: 3 00:39:07 -120.612771 0.007903 LBFGSLineSearch: 4 00:39:08 -120.612788 0.005461 LBFGSLineSearch: 5 00:39:08 -120.612790 0.004941 LBFGSLineSearch: 6 00:39:09 -120.612791 0.003813 LBFGSLineSearch: 7 00:39:10 -120.612797 0.003716 LBFGSLineSearch: 8 00:39:12 -120.612801 0.002689 LBFGSLineSearch: 9 00:39:12 -120.612803 0.001308 LBFGSLineSearch: 10 00:39:13 -120.612803 0.000594 LBFGSLineSearch: 11 00:39:14 -120.612803 0.000100 LBFGSLineSearch: 12 00:39:16 -120.612803 0.000104 LBFGSLineSearch: 13 00:39:18 -120.612803 0.000021 LBFGSLineSearch: 14 00:39:18 -120.612803 0.000000 Minimization converged after 14 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:27 -121.219882 0.030354 LBFGSLineSearch: 1 00:39:27 -121.220681 0.028932 LBFGSLineSearch: 2 00:39:27 -121.220737 0.010757 LBFGSLineSearch: 3 00:39:28 -121.220770 0.008092 LBFGSLineSearch: 4 00:39:28 -121.220787 0.005600 LBFGSLineSearch: 5 00:39:28 -121.220789 0.005064 LBFGSLineSearch: 6 00:39:29 -121.220791 0.003924 LBFGSLineSearch: 7 00:39:29 -121.220797 0.003824 LBFGSLineSearch: 8 00:39:29 -121.220801 0.002694 LBFGSLineSearch: 9 00:39:30 -121.220803 0.001413 LBFGSLineSearch: 10 00:39:35 -121.220803 0.000132 LBFGSLineSearch: 11 00:39:37 -121.220803 0.000095 LBFGSLineSearch: 12 00:39:38 -121.220803 0.000015 LBFGSLineSearch: 13 00:39:39 -121.220803 0.000000 Minimization converged after 13 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:51 -121.829730 0.030446 LBFGSLineSearch: 1 00:39:51 -121.830543 0.029272 LBFGSLineSearch: 2 00:39:51 -121.830601 0.010981 LBFGSLineSearch: 3 00:39:51 -121.830635 0.008290 LBFGSLineSearch: 4 00:39:52 -121.830654 0.005745 LBFGSLineSearch: 5 00:39:52 -121.830656 0.005192 LBFGSLineSearch: 6 00:39:53 -121.830657 0.004041 LBFGSLineSearch: 7 00:39:53 -121.830665 0.003936 LBFGSLineSearch: 8 00:39:54 -121.830668 0.002685 LBFGSLineSearch: 9 00:39:55 -121.830670 0.001520 LBFGSLineSearch: 10 00:39:55 -121.830670 0.000119 LBFGSLineSearch: 11 00:39:56 -121.830670 0.000076 LBFGSLineSearch: 12 00:39:57 -121.830670 0.000017 LBFGSLineSearch: 13 00:39:58 -121.830670 0.000000 Minimization converged after 13 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:05 -122.441485 0.030541 LBFGSLineSearch: 1 00:40:05 -122.442312 0.029627 LBFGSLineSearch: 2 00:40:06 -122.442371 0.011214 LBFGSLineSearch: 3 00:40:06 -122.442408 0.008498 LBFGSLineSearch: 4 00:40:07 -122.442427 0.005899 LBFGSLineSearch: 5 00:40:09 -122.442429 0.005329 LBFGSLineSearch: 6 00:40:09 -122.442431 0.004165 LBFGSLineSearch: 7 00:40:10 -122.442439 0.004053 LBFGSLineSearch: 8 00:40:10 -122.442443 0.002662 LBFGSLineSearch: 9 00:40:11 -122.442444 0.001626 LBFGSLineSearch: 10 00:40:11 -122.442445 0.000104 LBFGSLineSearch: 11 00:40:12 -122.442445 0.000056 LBFGSLineSearch: 12 00:40:12 -122.442445 0.000018 LBFGSLineSearch: 13 00:40:13 -122.442445 0.000000 Minimization converged after 13 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:21 -123.055186 0.030637 LBFGSLineSearch: 1 00:40:22 -123.056029 0.029997 LBFGSLineSearch: 2 00:40:22 -123.056090 0.011457 LBFGSLineSearch: 3 00:40:23 -123.056129 0.008718 LBFGSLineSearch: 4 00:40:23 -123.056149 0.006060 LBFGSLineSearch: 5 00:40:24 -123.056151 0.005472 LBFGSLineSearch: 6 00:40:24 -123.056153 0.004294 LBFGSLineSearch: 7 00:40:25 -123.056162 0.004172 LBFGSLineSearch: 8 00:40:25 -123.056165 0.002622 LBFGSLineSearch: 9 00:40:25 -123.056167 0.001730 LBFGSLineSearch: 10 00:40:25 -123.056168 0.000094 LBFGSLineSearch: 11 00:40:25 -123.056168 0.000035 LBFGSLineSearch: 12 00:40:26 -123.056168 0.000017 LBFGSLineSearch: 13 00:40:26 -123.056168 0.000000 Minimization converged after 13 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:34 -123.670879 0.030736 LBFGSLineSearch: 1 00:40:35 -123.671738 0.030384 LBFGSLineSearch: 2 00:40:36 -123.671801 0.011711 LBFGSLineSearch: 3 00:40:36 -123.671841 0.008950 LBFGSLineSearch: 4 00:40:37 -123.671863 0.006231 LBFGSLineSearch: 5 00:40:37 -123.671866 0.005625 LBFGSLineSearch: 6 00:40:38 -123.671867 0.004433 LBFGSLineSearch: 7 00:40:40 -123.671877 0.004294 LBFGSLineSearch: 8 00:40:42 -123.671881 0.002568 LBFGSLineSearch: 9 00:40:43 -123.671882 0.001831 LBFGSLineSearch: 10 00:40:45 -123.671883 0.000111 LBFGSLineSearch: 11 00:40:47 -123.671883 0.000016 LBFGSLineSearch: 12 00:40:48 -123.671883 0.000010 LBFGSLineSearch: 13 00:40:50 -123.671883 0.000000 Minimization converged after 13 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:01 -124.288609 0.030836 LBFGSLineSearch: 1 00:41:02 -124.289484 0.030786 LBFGSLineSearch: 2 00:41:03 -124.289550 0.011977 LBFGSLineSearch: 3 00:41:04 -124.289592 0.009196 LBFGSLineSearch: 4 00:41:04 -124.289615 0.006412 LBFGSLineSearch: 5 00:41:05 -124.289618 0.005786 LBFGSLineSearch: 6 00:41:06 -124.289620 0.004578 LBFGSLineSearch: 7 00:41:08 -124.289630 0.004418 LBFGSLineSearch: 8 00:41:08 -124.289634 0.002499 LBFGSLineSearch: 9 00:41:08 -124.289636 0.001924 LBFGSLineSearch: 10 00:41:09 -124.289636 0.000126 LBFGSLineSearch: 11 00:41:09 -124.289636 0.000007 Minimization converged after 11 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:17 -124.908425 0.030940 LBFGSLineSearch: 1 00:41:18 -124.909316 0.031483 LBFGSLineSearch: 2 00:41:19 -124.909385 0.012253 LBFGSLineSearch: 3 00:41:19 -124.909429 0.009483 LBFGSLineSearch: 4 00:41:20 -124.909454 0.006609 LBFGSLineSearch: 5 00:41:21 -124.909457 0.005961 LBFGSLineSearch: 6 00:41:21 -124.909459 0.004739 LBFGSLineSearch: 7 00:41:22 -124.909470 0.004542 LBFGSLineSearch: 8 00:41:22 -124.909475 0.002411 LBFGSLineSearch: 9 00:41:23 -124.909476 0.002015 LBFGSLineSearch: 10 00:41:23 -124.909477 0.000139 LBFGSLineSearch: 11 00:41:23 -124.909477 0.000009 Minimization converged after 11 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:32 -125.530378 0.031046 LBFGSLineSearch: 1 00:41:33 -125.531287 0.031974 LBFGSLineSearch: 2 00:41:33 -125.531358 0.012547 LBFGSLineSearch: 3 00:41:33 -125.531405 0.009780 LBFGSLineSearch: 4 00:41:33 -125.531431 0.006814 LBFGSLineSearch: 5 00:41:34 -125.531435 0.006145 LBFGSLineSearch: 6 00:41:34 -125.531436 0.004904 LBFGSLineSearch: 7 00:41:35 -125.531449 0.004661 LBFGSLineSearch: 8 00:41:35 -125.531453 0.002310 LBFGSLineSearch: 9 00:41:35 -125.531455 0.002108 LBFGSLineSearch: 10 00:41:36 -125.531456 0.000152 LBFGSLineSearch: 11 00:41:36 -125.531456 0.000028 LBFGSLineSearch: 12 00:41:37 -125.531456 0.000016 LBFGSLineSearch: 13 00:41:37 -125.531456 0.000000 Minimization converged after 13 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:44 -126.154521 0.031153 LBFGSLineSearch: 1 00:41:45 -126.155450 0.032110 LBFGSLineSearch: 2 00:41:46 -126.155523 0.012857 LBFGSLineSearch: 3 00:41:47 -126.155574 0.010043 LBFGSLineSearch: 4 00:41:47 -126.155601 0.007025 LBFGSLineSearch: 5 00:41:49 -126.155605 0.006335 LBFGSLineSearch: 6 00:41:51 -126.155607 0.005074 LBFGSLineSearch: 7 00:41:53 -126.155620 0.004785 LBFGSLineSearch: 8 00:41:55 -126.155625 0.002200 LBFGSLineSearch: 9 00:41:59 -126.155627 0.002146 LBFGSLineSearch: 10 00:41:59 -126.155627 0.000149 LBFGSLineSearch: 11 00:42:01 -126.155627 0.000036 LBFGSLineSearch: 12 00:42:03 -126.155627 0.000019 LBFGSLineSearch: 13 00:42:06 -126.155627 0.000000 Minimization converged after 13 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:13 -126.780914 0.031264 LBFGSLineSearch: 1 00:42:14 -126.781862 0.032595 LBFGSLineSearch: 2 00:42:18 -126.781938 0.013181 LBFGSLineSearch: 3 00:42:21 -126.781992 0.010372 LBFGSLineSearch: 4 00:42:25 -126.782021 0.007257 LBFGSLineSearch: 5 00:42:26 -126.782025 0.006544 LBFGSLineSearch: 6 00:42:29 -126.782027 0.005262 LBFGSLineSearch: 7 00:42:34 -126.782042 0.004900 LBFGSLineSearch: 8 00:42:38 -126.782047 0.002071 LBFGSLineSearch: 9 00:42:38 -126.782049 0.002197 LBFGSLineSearch: 10 00:42:43 -126.782049 0.000142 LBFGSLineSearch: 11 00:42:44 -126.782049 0.000044 LBFGSLineSearch: 12 00:42:49 -126.782049 0.000020 LBFGSLineSearch: 13 00:42:51 -126.782049 0.000000 Minimization converged after 13 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:59 -127.409617 0.031378 LBFGSLineSearch: 1 00:43:02 -127.410586 0.033105 LBFGSLineSearch: 2 00:43:04 -127.410665 0.013522 LBFGSLineSearch: 3 00:43:06 -127.410722 0.010721 LBFGSLineSearch: 4 00:43:06 -127.410753 0.007505 LBFGSLineSearch: 5 00:43:07 -127.410758 0.006766 LBFGSLineSearch: 6 00:43:08 -127.410760 0.005462 LBFGSLineSearch: 7 00:43:08 -127.410776 0.005009 LBFGSLineSearch: 8 00:43:08 -127.410782 0.001930 LBFGSLineSearch: 9 00:43:09 -127.410783 0.002240 LBFGSLineSearch: 10 00:43:09 -127.410784 0.000122 LBFGSLineSearch: 11 00:43:10 -127.410784 0.000047 LBFGSLineSearch: 12 00:43:10 -127.410784 0.000023 LBFGSLineSearch: 13 00:43:13 -127.410784 0.000000 Minimization converged after 13 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:21 -128.040696 0.031496 LBFGSLineSearch: 1 00:43:22 -128.041687 0.033642 LBFGSLineSearch: 2 00:43:24 -128.041768 0.013882 LBFGSLineSearch: 3 00:43:26 -128.041830 0.011095 LBFGSLineSearch: 4 00:43:28 -128.041863 0.007771 LBFGSLineSearch: 5 00:43:31 -128.041868 0.007007 LBFGSLineSearch: 6 00:43:33 -128.041871 0.005677 LBFGSLineSearch: 7 00:43:34 -128.041888 0.005109 LBFGSLineSearch: 8 00:43:35 -128.041894 0.002172 LBFGSLineSearch: 9 00:43:35 -128.041896 0.002283 LBFGSLineSearch: 10 00:43:35 -128.041897 0.000088 LBFGSLineSearch: 11 00:43:36 -128.041897 0.000046 LBFGSLineSearch: 12 00:43:36 -128.041897 0.000025 LBFGSLineSearch: 13 00:43:36 -128.041897 0.000000 Minimization converged after 13 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:47 -128.674221 0.031616 LBFGSLineSearch: 1 00:43:52 -128.675234 0.034210 LBFGSLineSearch: 2 00:43:54 -128.675320 0.014263 LBFGSLineSearch: 3 00:43:55 -128.675386 0.011497 LBFGSLineSearch: 4 00:43:55 -128.675422 0.008057 LBFGSLineSearch: 5 00:43:56 -128.675427 0.007266 LBFGSLineSearch: 6 00:43:57 -128.675430 0.005909 LBFGSLineSearch: 7 00:43:57 -128.675448 0.005197 LBFGSLineSearch: 8 00:43:58 -128.675456 0.002468 LBFGSLineSearch: 9 00:43:59 -128.675457 0.002334 LBFGSLineSearch: 10 00:43:59 -128.675458 0.000062 LBFGSLineSearch: 11 00:43:59 -128.675458 0.000049 LBFGSLineSearch: 12 00:44:00 -128.675458 0.000014 LBFGSLineSearch: 13 00:44:00 -128.675458 0.000000 Minimization converged after 13 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:08 -129.310268 0.031741 LBFGSLineSearch: 1 00:44:09 -129.311305 0.034809 LBFGSLineSearch: 2 00:44:09 -129.311394 0.014665 LBFGSLineSearch: 3 00:44:10 -129.311465 0.011927 LBFGSLineSearch: 4 00:44:10 -129.311504 0.008366 LBFGSLineSearch: 5 00:44:11 -129.311510 0.007545 LBFGSLineSearch: 6 00:44:11 -129.311512 0.006158 LBFGSLineSearch: 7 00:44:12 -129.311532 0.005273 LBFGSLineSearch: 8 00:44:13 -129.311541 0.002804 LBFGSLineSearch: 9 00:44:15 -129.311542 0.002406 LBFGSLineSearch: 10 00:44:19 -129.311543 0.000051 LBFGSLineSearch: 11 00:44:20 -129.311543 0.000033 LBFGSLineSearch: 12 00:44:21 -129.311543 0.000017 LBFGSLineSearch: 13 00:44:22 -129.311543 0.000000 Minimization converged after 13 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:29 -129.948917 0.031869 LBFGSLineSearch: 1 00:44:29 -129.949979 0.035445 LBFGSLineSearch: 2 00:44:29 -129.950073 0.015092 LBFGSLineSearch: 3 00:44:29 -129.950149 0.012392 LBFGSLineSearch: 4 00:44:30 -129.950191 0.008792 LBFGSLineSearch: 5 00:44:30 -129.950198 0.007849 LBFGSLineSearch: 6 00:44:30 -129.950201 0.006428 LBFGSLineSearch: 7 00:44:31 -129.950222 0.005333 LBFGSLineSearch: 8 00:44:31 -129.950232 0.003174 LBFGSLineSearch: 9 00:44:31 -129.950233 0.002510 LBFGSLineSearch: 10 00:44:32 -129.950234 0.000082 LBFGSLineSearch: 11 00:44:33 -129.950234 0.000018 LBFGSLineSearch: 12 00:44:35 -129.950234 0.000006 Minimization converged after 12 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:42 -130.590257 0.032002 LBFGSLineSearch: 1 00:44:43 -130.591346 0.036050 LBFGSLineSearch: 2 00:44:43 -130.591444 0.015521 LBFGSLineSearch: 3 00:44:44 -130.591527 0.012901 LBFGSLineSearch: 4 00:44:44 -130.591572 0.009293 LBFGSLineSearch: 5 00:44:44 -130.591580 0.008176 LBFGSLineSearch: 6 00:44:44 -130.591583 0.006720 LBFGSLineSearch: 7 00:44:46 -130.591605 0.005352 LBFGSLineSearch: 8 00:44:49 -130.591617 0.003590 LBFGSLineSearch: 9 00:44:52 -130.591619 0.002667 LBFGSLineSearch: 10 00:44:53 -130.591620 0.000114 LBFGSLineSearch: 11 00:44:55 -130.591620 0.000029 LBFGSLineSearch: 12 00:44:59 -130.591620 0.000012 LBFGSLineSearch: 13 00:45:00 -130.591620 0.000001 Minimization converged after 13 steps. Pressure: -26.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:09 -131.234384 0.032138 LBFGSLineSearch: 1 00:45:10 -131.235501 0.036407 LBFGSLineSearch: 2 00:45:11 -131.235604 0.016030 LBFGSLineSearch: 3 00:45:12 -131.235693 0.013479 LBFGSLineSearch: 4 00:45:12 -131.235743 0.009709 LBFGSLineSearch: 5 00:45:15 -131.235751 0.008588 LBFGSLineSearch: 6 00:45:17 -131.235755 0.006959 LBFGSLineSearch: 7 00:45:18 -131.235779 0.005409 LBFGSLineSearch: 8 00:45:19 -131.235792 0.004002 LBFGSLineSearch: 9 00:45:21 -131.235794 0.002845 LBFGSLineSearch: 10 00:45:22 -131.235796 0.000184 LBFGSLineSearch: 11 00:45:25 -131.235796 0.000041 LBFGSLineSearch: 12 00:45:28 -131.235796 0.000029 LBFGSLineSearch: 13 00:45:31 -131.235796 0.000001 Minimization converged after 13 steps. Pressure: -27.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:39 -131.881401 0.032280 LBFGSLineSearch: 1 00:45:42 -131.882548 0.036498 LBFGSLineSearch: 2 00:45:44 -131.882657 0.016542 LBFGSLineSearch: 3 00:45:44 -131.882753 0.014114 LBFGSLineSearch: 4 00:45:45 -131.882808 0.010327 LBFGSLineSearch: 5 00:45:45 -131.882818 0.009062 LBFGSLineSearch: 6 00:45:46 -131.882822 0.007201 LBFGSLineSearch: 7 00:45:47 -131.882848 0.005400 LBFGSLineSearch: 8 00:45:47 -131.882862 0.004456 LBFGSLineSearch: 9 00:45:48 -131.882865 0.003086 LBFGSLineSearch: 10 00:45:49 -131.882867 0.000250 LBFGSLineSearch: 11 00:45:49 -131.882867 0.000052 LBFGSLineSearch: 12 00:45:51 -131.882867 0.000043 LBFGSLineSearch: 13 00:45:52 -131.882867 0.000000 Minimization converged after 13 steps. Pressure: -27.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:59 -132.531424 0.032428 LBFGSLineSearch: 1 00:46:00 -132.532601 0.036575 LBFGSLineSearch: 2 00:46:00 -132.532718 0.017090 LBFGSLineSearch: 3 00:46:01 -132.532822 0.014787 LBFGSLineSearch: 4 00:46:01 -132.532883 0.011082 LBFGSLineSearch: 5 00:46:02 -132.532895 0.009592 LBFGSLineSearch: 6 00:46:04 -132.532899 0.007499 LBFGSLineSearch: 7 00:46:05 -132.532926 0.005538 LBFGSLineSearch: 8 00:46:05 -132.532943 0.004939 LBFGSLineSearch: 9 00:46:06 -132.532948 0.003381 LBFGSLineSearch: 10 00:46:06 -132.532950 0.000318 LBFGSLineSearch: 11 00:46:06 -132.532950 0.000046 LBFGSLineSearch: 12 00:46:07 -132.532950 0.000039 LBFGSLineSearch: 13 00:46:07 -132.532950 0.000000 Minimization converged after 13 steps. Pressure: -28.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:12 -133.184580 0.032581 LBFGSLineSearch: 1 00:46:13 -133.185789 0.036675 LBFGSLineSearch: 2 00:46:14 -133.185915 0.017679 LBFGSLineSearch: 3 00:46:15 -133.186027 0.015510 LBFGSLineSearch: 4 00:46:15 -133.186096 0.011900 LBFGSLineSearch: 5 00:46:16 -133.186110 0.010190 LBFGSLineSearch: 6 00:46:17 -133.186115 0.007861 LBFGSLineSearch: 7 00:46:18 -133.186143 0.005958 LBFGSLineSearch: 8 00:46:19 -133.186163 0.005442 LBFGSLineSearch: 9 00:46:22 -133.186169 0.003725 LBFGSLineSearch: 10 00:46:25 -133.186172 0.000465 LBFGSLineSearch: 11 00:46:26 -133.186172 0.000070 LBFGSLineSearch: 12 00:46:28 -133.186172 0.000017 LBFGSLineSearch: 13 00:46:29 -133.186172 0.000003 Minimization converged after 13 steps. Pressure: -28.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:37 -133.841010 0.032742 LBFGSLineSearch: 1 00:46:37 -133.842253 0.036777 LBFGSLineSearch: 2 00:46:38 -133.842389 0.018310 LBFGSLineSearch: 3 00:46:38 -133.842510 0.016290 LBFGSLineSearch: 4 00:46:39 -133.842589 0.012784 LBFGSLineSearch: 5 00:46:39 -133.842606 0.010867 LBFGSLineSearch: 6 00:46:40 -133.842612 0.008298 LBFGSLineSearch: 7 00:46:40 -133.842642 0.006343 LBFGSLineSearch: 8 00:46:40 -133.842664 0.005965 LBFGSLineSearch: 9 00:46:41 -133.842672 0.004173 LBFGSLineSearch: 10 00:46:41 -133.842676 0.000659 LBFGSLineSearch: 11 00:46:41 -133.842676 0.000221 LBFGSLineSearch: 12 00:46:41 -133.842676 0.000025 LBFGSLineSearch: 13 00:46:42 -133.842676 0.000018 LBFGSLineSearch: 14 00:46:42 -133.842676 0.000000 Minimization converged after 14 steps. Pressure: -29.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:50 -134.500874 0.032910 LBFGSLineSearch: 1 00:46:51 -134.502151 0.036936 LBFGSLineSearch: 2 00:46:52 -134.502301 0.019002 LBFGSLineSearch: 3 00:46:53 -134.502466 0.022068 LBFGSLineSearch: 4 00:46:53 -134.502543 0.010420 LBFGSLineSearch: 5 00:46:53 -134.502560 0.008102 LBFGSLineSearch: 6 00:46:54 -134.502596 0.005854 LBFGSLineSearch: 7 00:46:54 -134.502608 0.004614 LBFGSLineSearch: 8 00:46:54 -134.502617 0.004516 LBFGSLineSearch: 9 00:46:55 -134.502624 0.001782 LBFGSLineSearch: 10 00:46:55 -134.502624 0.000133 LBFGSLineSearch: 11 00:46:55 -134.502624 0.000116 LBFGSLineSearch: 12 00:46:56 -134.502624 0.000004 Minimization converged after 12 steps. Pressure: -29.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:02 -135.164352 0.033087 LBFGSLineSearch: 1 00:47:03 -135.165667 0.037030 LBFGSLineSearch: 2 00:47:03 -135.165832 0.019738 LBFGSLineSearch: 3 00:47:03 -135.166013 0.021858 LBFGSLineSearch: 4 00:47:04 -135.166104 0.011045 LBFGSLineSearch: 5 00:47:06 -135.166124 0.008795 LBFGSLineSearch: 6 00:47:07 -135.166163 0.006659 LBFGSLineSearch: 7 00:47:07 -135.166176 0.005002 LBFGSLineSearch: 8 00:47:08 -135.166187 0.005377 LBFGSLineSearch: 9 00:47:08 -135.166198 0.002479 LBFGSLineSearch: 10 00:47:09 -135.166198 0.000272 LBFGSLineSearch: 11 00:47:09 -135.166198 0.000206 LBFGSLineSearch: 12 00:47:10 -135.166198 0.000012 LBFGSLineSearch: 13 00:47:10 -135.166198 0.000000 Minimization converged after 13 steps. Pressure: -30.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:17 -135.831654 0.033273 LBFGSLineSearch: 1 00:47:18 -135.833007 0.037249 LBFGSLineSearch: 2 00:47:19 -135.833192 0.020560 LBFGSLineSearch: 3 00:47:19 -135.833392 0.021719 LBFGSLineSearch: 4 00:47:19 -135.833501 0.011770 LBFGSLineSearch: 5 00:47:19 -135.833523 0.009561 LBFGSLineSearch: 6 00:47:20 -135.833567 0.007502 LBFGSLineSearch: 7 00:47:20 -135.833581 0.006104 LBFGSLineSearch: 8 00:47:20 -135.833595 0.006268 LBFGSLineSearch: 9 00:47:20 -135.833611 0.003406 LBFGSLineSearch: 10 00:47:20 -135.833611 0.000451 LBFGSLineSearch: 11 00:47:20 -135.833612 0.000376 LBFGSLineSearch: 12 00:47:21 -135.833612 0.000078 LBFGSLineSearch: 13 00:47:21 -135.833612 0.000000 Minimization converged after 13 steps. Pressure: -30.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:29 -136.503023 0.033471 LBFGSLineSearch: 1 00:47:31 -136.504418 0.037431 LBFGSLineSearch: 2 00:47:31 -136.504626 0.021453 LBFGSLineSearch: 3 00:47:31 -136.504848 0.021576 LBFGSLineSearch: 4 00:47:31 -136.504980 0.012614 LBFGSLineSearch: 5 00:47:32 -136.505007 0.010478 LBFGSLineSearch: 6 00:47:32 -136.505055 0.008468 LBFGSLineSearch: 7 00:47:33 -136.505070 0.007370 LBFGSLineSearch: 8 00:47:33 -136.505088 0.007168 LBFGSLineSearch: 9 00:47:33 -136.505111 0.004670 LBFGSLineSearch: 10 00:47:34 -136.505112 0.000693 LBFGSLineSearch: 11 00:47:34 -136.505112 0.000571 LBFGSLineSearch: 12 00:47:34 -136.505112 0.000134 LBFGSLineSearch: 13 00:47:35 -136.505112 0.000000 Minimization converged after 13 steps. Pressure: -31.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:46 -137.178751 0.033682 LBFGSLineSearch: 1 00:47:47 -137.180190 0.037640 LBFGSLineSearch: 2 00:47:47 -137.180425 0.022429 LBFGSLineSearch: 3 00:47:48 -137.180675 0.022884 LBFGSLineSearch: 4 00:47:49 -137.180837 0.013618 LBFGSLineSearch: 5 00:47:49 -137.180863 0.012515 LBFGSLineSearch: 6 00:47:50 -137.180893 0.012783 LBFGSLineSearch: 7 00:47:51 -137.180943 0.008686 LBFGSLineSearch: 8 00:47:54 -137.180991 0.008059 LBFGSLineSearch: 9 00:47:55 -137.180998 0.002080 LBFGSLineSearch: 10 00:47:56 -137.180998 0.001349 LBFGSLineSearch: 11 00:47:57 -137.180999 0.000644 LBFGSLineSearch: 12 00:48:00 -137.180999 0.000001 Minimization converged after 12 steps. Pressure: -31.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:08 -137.859194 0.033910 LBFGSLineSearch: 1 00:48:10 -137.860680 0.037839 LBFGSLineSearch: 2 00:48:11 -137.860948 0.023498 LBFGSLineSearch: 3 00:48:12 -137.861232 0.024791 LBFGSLineSearch: 4 00:48:13 -137.861434 0.014837 LBFGSLineSearch: 5 00:48:14 -137.861467 0.013796 LBFGSLineSearch: 6 00:48:16 -137.861504 0.013671 LBFGSLineSearch: 7 00:48:19 -137.861561 0.010466 LBFGSLineSearch: 8 00:48:21 -137.861624 0.010498 LBFGSLineSearch: 9 00:48:23 -137.861636 0.003008 LBFGSLineSearch: 10 00:48:27 -137.861637 0.002019 LBFGSLineSearch: 11 00:48:34 -137.861638 0.001018 LBFGSLineSearch: 12 00:48:42 -137.861639 0.000002 Minimization converged after 12 steps. Pressure: -32.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:53 -138.544801 0.034158 LBFGSLineSearch: 1 00:49:00 -138.546339 0.038071 LBFGSLineSearch: 2 00:49:04 -138.546648 0.025074 LBFGSLineSearch: 3 00:49:10 -138.546976 0.027020 LBFGSLineSearch: 4 00:49:18 -138.547235 0.016361 LBFGSLineSearch: 5 00:49:25 -138.547279 0.015439 LBFGSLineSearch: 6 00:49:28 -138.547315 0.014198 LBFGSLineSearch: 7 00:49:34 -138.547363 0.013393 LBFGSLineSearch: 8 00:49:42 -138.547412 0.011635 LBFGSLineSearch: 9 00:49:50 -138.547476 0.005774 LBFGSLineSearch: 10 00:49:54 -138.547494 0.008272 LBFGSLineSearch: 11 00:49:58 -138.547499 0.004183 LBFGSLineSearch: 12 00:50:02 -138.547501 0.002378 LBFGSLineSearch: 13 00:50:08 -138.547503 0.000013 LBFGSLineSearch: 14 00:50:12 -138.547503 0.000000 Minimization converged after 14 steps. Pressure: -32.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:19 -139.236174 0.034434 LBFGSLineSearch: 1 00:50:24 -139.237769 0.038391 LBFGSLineSearch: 2 00:50:25 -139.238131 0.027210 LBFGSLineSearch: 3 00:50:29 -139.238519 0.029734 LBFGSLineSearch: 4 00:50:34 -139.238861 0.018358 LBFGSLineSearch: 5 00:50:36 -139.238924 0.017686 LBFGSLineSearch: 6 00:50:37 -139.238974 0.016470 LBFGSLineSearch: 7 00:50:38 -139.239034 0.014579 LBFGSLineSearch: 8 00:50:39 -139.239094 0.014458 LBFGSLineSearch: 9 00:50:41 -139.239182 0.007932 LBFGSLineSearch: 10 00:50:42 -139.239214 0.011727 LBFGSLineSearch: 11 00:50:43 -139.239224 0.006703 LBFGSLineSearch: 12 00:50:47 -139.239229 0.003690 LBFGSLineSearch: 13 00:50:51 -139.239234 0.000037 LBFGSLineSearch: 14 00:50:54 -139.239234 0.000002 Minimization converged after 14 steps. Pressure: -33.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:03 -139.934179 0.034749 LBFGSLineSearch: 1 00:51:04 -139.935839 0.038680 LBFGSLineSearch: 2 00:51:04 -139.936268 0.029986 LBFGSLineSearch: 3 00:51:05 -139.936742 0.034055 LBFGSLineSearch: 4 00:51:06 -139.937222 0.021162 LBFGSLineSearch: 5 00:51:07 -139.937320 0.021073 LBFGSLineSearch: 6 00:51:07 -139.937397 0.019909 LBFGSLineSearch: 7 00:51:08 -139.937480 0.018451 LBFGSLineSearch: 8 00:51:08 -139.937562 0.018610 LBFGSLineSearch: 9 00:51:09 -139.937726 0.021490 LBFGSLineSearch: 10 00:51:09 -139.937762 0.009068 LBFGSLineSearch: 11 00:51:10 -139.937775 0.005473 LBFGSLineSearch: 12 00:51:10 -139.937793 0.000965 LBFGSLineSearch: 13 00:51:11 -139.937794 0.000029 LBFGSLineSearch: 14 00:51:11 -139.937794 0.000002 Minimization converged after 14 steps. Pressure: -33.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:18 -140.640235 0.035123 LBFGSLineSearch: 1 00:51:19 -140.641972 0.039128 LBFGSLineSearch: 2 00:51:20 -140.642495 0.033836 LBFGSLineSearch: 3 00:51:21 -140.643104 0.041056 LBFGSLineSearch: 4 00:51:24 -140.643847 0.025675 LBFGSLineSearch: 5 00:51:27 -140.644073 0.028500 LBFGSLineSearch: 6 00:51:28 -140.644271 0.023961 LBFGSLineSearch: 7 00:51:29 -140.644382 0.028376 LBFGSLineSearch: 8 00:51:30 -140.644583 0.023479 LBFGSLineSearch: 9 00:51:31 -140.644721 0.026495 LBFGSLineSearch: 10 00:51:31 -140.644811 0.028650 LBFGSLineSearch: 11 00:51:32 -140.644864 0.008908 LBFGSLineSearch: 12 00:51:32 -140.644912 0.002947 LBFGSLineSearch: 13 00:51:32 -140.644920 0.000365 LBFGSLineSearch: 14 00:51:33 -140.644920 0.000048 LBFGSLineSearch: 15 00:51:34 -140.644920 0.000001 Minimization converged after 15 steps. Pressure: -34.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:40 -141.357377 0.035623 LBFGSLineSearch: 1 00:51:41 -141.359215 0.039662 LBFGSLineSearch: 2 00:51:42 -141.359887 0.039956 LBFGSLineSearch: 3 00:51:43 -141.360758 0.054014 LBFGSLineSearch: 4 00:51:46 -141.362216 0.035666 LBFGSLineSearch: 5 00:51:48 -141.362661 0.044090 LBFGSLineSearch: 6 00:51:49 -141.363061 0.046139 LBFGSLineSearch: 7 00:51:51 -141.363360 0.046961 LBFGSLineSearch: 8 00:51:53 -141.363605 0.047844 LBFGSLineSearch: 9 00:51:57 -141.363923 0.048272 LBFGSLineSearch: 10 00:51:58 -141.364825 0.039543 LBFGSLineSearch: 11 00:51:59 -141.365769 0.072651 LBFGSLineSearch: 12 00:52:00 -142.172635 1.570366 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 12 steps. Final forces: [[ 2.24330345e-17 -1.69172019e-01 6.22778773e-01] [ 1.46507266e-01 8.45860095e-02 6.22778773e-01] [-1.46507266e-01 8.45860095e-02 6.22778773e-01] [-2.24330345e-17 1.69172019e-01 6.22778773e-01] [-1.46507266e-01 -8.45860095e-02 6.22778773e-01] [ 1.46507266e-01 -8.45860095e-02 6.22778773e-01] [-1.82601500e-39 -4.49673832e-22 -9.23196473e-02] [-1.82601500e-39 -4.49673832e-22 -9.23196473e-02] [-1.66734728e-17 -4.95787601e-01 -3.11029266e-01] [ 4.29364657e-01 2.47893800e-01 -3.11029266e-01] [-4.29364657e-01 2.47893800e-01 -3.11029266e-01] [ 1.66734728e-17 4.95787601e-01 -3.11029266e-01] [-4.29364657e-01 -2.47893800e-01 -3.11029266e-01] [ 4.29364657e-01 -2.47893800e-01 -3.11029266e-01] [ 2.38237741e-17 -1.42614466e+00 -2.80976292e-01] [ 1.23507750e+00 7.13072328e-01 -2.80976292e-01] [-1.23507750e+00 7.13072328e-01 -2.80976292e-01] [ 3.16873771e-17 1.42614466e+00 -2.80976292e-01] [-1.23507750e+00 -7.13072328e-01 -2.80976292e-01] [ 1.23507750e+00 -7.13072328e-01 -2.80976292e-01]] Final stress: [ 1.71993425e-01 1.71993425e-01 1.90632977e-01 -5.95642520e-22 -7.29175604e-38 -1.03149890e-17] Pressure: -34.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:52:10 -143.025728 1.453560 LBFGSLineSearch: 1 00:52:10 -143.156490 0.841699 LBFGSLineSearch: 2 00:52:11 -143.908324 3.297395 LBFGSLineSearch: 3 00:52:11 -144.953827 7.064605 LBFGSLineSearch: 4 00:52:12 -146.795411 9.604471 LBFGSLineSearch: 5 00:52:12 -147.098182 6.807890 LBFGSLineSearch: 6 00:52:13 -151.227333 3.482061 LBFGSLineSearch: 7 00:52:13 -155.398277 3.382376 LBFGSLineSearch: 8 00:52:15 -159.241495 5.655385 LBFGSLineSearch: 9 00:52:17 -179.712234 17.526312 LBFGSLineSearch: 10 00:52:18 -180.583759 52.564240 Failed to get energy or crystal structure at pressure -34.5 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')