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": "AB4_tI10_87_a_h" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 6.399586067973341, "source-unit": "angstrom", "si-unit": "m", "si-value": 6.399586067973341e-10 }, "parameter-names": { "source-value": [ "c/a", "x2", "y2" ] }, "parameter-values": { "source-value": [ 0.3954006543808714, 0.07572480275622058, 0.28623727898589557 ] }, "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_805225375518_000" ] ] }, "coordinates-file": { "source-value": "instance-1.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-1.poscar" }, "meta": { "uuid": "TE_117939715366_003-and-MO_427873955970_002-1753137601-tr", "path": "tr/TE_117939715366_003-and-MO_427873955970_002-1753137601-tr", "type": "tr", "_id": "TE_117939715366_003-and-MO_427873955970_002-1753137601-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "short-id": "TE_117939715366_003", "kimid-prefix": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe", "kimid-typecode": "te", "kimid-number": "117939715366", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe", "type": "te", "kimnum": "117939715366", "version": 3, "shortcode": "TE_117939715366", "kimcode": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "path": "te/EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "approved": true, "_id": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_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 AB4_tI10_87_a_h 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 AB4_tI10_87_a_h 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): 6.7467, c/a: 0.42063527, x2: 0.92282991, y2: 0.71989371, obtained from OpenKIM Reference Data item RD_805225375518_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 22:28:03.859472" }, "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_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "model": "MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002", "domain": "openkim.org", "test-result-id": "TE_117939715366_003-and-MO_427873955970_002-1753137601-tr", "created_on": "2025-07-21 23:20:22.512522", "dependencies": [] }, "created_on": "2025-07-21 23:20:22.512522", "inserted_on": "2025-07-21 23:25:25.529683", "latest": true } ] NOTE: The configuration you provided has a maximum force component 9.292001171967712e-05 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 01:07:21 -24.468508 0.032361 LBFGSLineSearch: 1 01:07:23 -24.468661 0.016543 LBFGSLineSearch: 2 01:07:23 -24.468688 0.006386 LBFGSLineSearch: 3 01:07:24 -24.468691 0.003584 LBFGSLineSearch: 4 01:07:25 -24.468694 0.003864 LBFGSLineSearch: 5 01:07:26 -24.468697 0.001468 LBFGSLineSearch: 6 01:07:27 -24.468699 0.000124 LBFGSLineSearch: 7 01:07:28 -24.468699 0.000028 LBFGSLineSearch: 8 01:07:29 -24.468699 0.000000 Minimization converged after 8 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:38 -24.448943 0.003951 LBFGSLineSearch: 1 01:07:39 -24.448945 0.002014 LBFGSLineSearch: 2 01:07:39 -24.448946 0.000785 LBFGSLineSearch: 3 01:07:40 -24.448946 0.000439 LBFGSLineSearch: 4 01:07:41 -24.448946 0.000477 LBFGSLineSearch: 5 01:07:42 -24.448946 0.000178 LBFGSLineSearch: 6 01:07:42 -24.448946 0.000002 Minimization converged after 6 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:54 -24.426777 0.004436 LBFGSLineSearch: 1 01:07:55 -24.426780 0.002258 LBFGSLineSearch: 2 01:07:56 -24.426780 0.000880 LBFGSLineSearch: 3 01:07:56 -24.426780 0.000492 LBFGSLineSearch: 4 01:07:58 -24.426780 0.000535 LBFGSLineSearch: 5 01:08:01 -24.426780 0.000200 LBFGSLineSearch: 6 01:08:04 -24.426780 0.000019 LBFGSLineSearch: 7 01:08:05 -24.426780 0.000000 Minimization converged after 7 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:16 -24.401904 0.004975 LBFGSLineSearch: 1 01:08:17 -24.401908 0.002531 LBFGSLineSearch: 2 01:08:17 -24.401909 0.000987 LBFGSLineSearch: 3 01:08:19 -24.401909 0.000552 LBFGSLineSearch: 4 01:08:20 -24.401909 0.000599 LBFGSLineSearch: 5 01:08:23 -24.401909 0.000224 LBFGSLineSearch: 6 01:08:26 -24.401909 0.000043 LBFGSLineSearch: 7 01:08:31 -24.401909 0.000000 Minimization converged after 7 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:39 -24.373997 0.005582 LBFGSLineSearch: 1 01:08:40 -24.374001 0.002836 LBFGSLineSearch: 2 01:08:42 -24.374002 0.001106 LBFGSLineSearch: 3 01:08:43 -24.374002 0.000619 LBFGSLineSearch: 4 01:08:44 -24.374002 0.000671 LBFGSLineSearch: 5 01:08:46 -24.374002 0.000251 LBFGSLineSearch: 6 01:08:49 -24.374002 0.000070 LBFGSLineSearch: 7 01:08:51 -24.374002 0.000000 Minimization converged after 7 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:04 -24.342685 0.006264 LBFGSLineSearch: 1 01:09:05 -24.342690 0.003177 LBFGSLineSearch: 2 01:09:06 -24.342691 0.001240 LBFGSLineSearch: 3 01:09:08 -24.342691 0.000694 LBFGSLineSearch: 4 01:09:10 -24.342691 0.000752 LBFGSLineSearch: 5 01:09:10 -24.342692 0.000282 LBFGSLineSearch: 6 01:09:11 -24.342692 0.000100 LBFGSLineSearch: 7 01:09:12 -24.342692 0.000000 Minimization converged after 7 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:21 -24.307555 0.007027 LBFGSLineSearch: 1 01:09:23 -24.307562 0.003558 LBFGSLineSearch: 2 01:09:24 -24.307563 0.001389 LBFGSLineSearch: 3 01:09:25 -24.307563 0.000777 LBFGSLineSearch: 4 01:09:28 -24.307563 0.000842 LBFGSLineSearch: 5 01:09:30 -24.307563 0.000315 LBFGSLineSearch: 6 01:09:31 -24.307563 0.000134 LBFGSLineSearch: 7 01:09:32 -24.307563 0.000000 Minimization converged after 7 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:44 -24.268143 0.007884 LBFGSLineSearch: 1 01:09:45 -24.268152 0.003985 LBFGSLineSearch: 2 01:09:47 -24.268154 0.001556 LBFGSLineSearch: 3 01:09:48 -24.268154 0.000871 LBFGSLineSearch: 4 01:09:49 -24.268154 0.000942 LBFGSLineSearch: 5 01:09:50 -24.268155 0.000353 LBFGSLineSearch: 6 01:09:51 -24.268155 0.000008 Minimization converged after 6 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:57 -24.223932 0.008851 LBFGSLineSearch: 1 01:09:58 -24.223944 0.004462 LBFGSLineSearch: 2 01:09:58 -24.223946 0.001739 LBFGSLineSearch: 3 01:10:00 -24.223946 0.000973 LBFGSLineSearch: 4 01:10:03 -24.223946 0.001053 LBFGSLineSearch: 5 01:10:05 -24.223946 0.000396 LBFGSLineSearch: 6 01:10:08 -24.223946 0.000009 Minimization converged after 6 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:23 -24.174340 0.009929 LBFGSLineSearch: 1 01:10:23 -24.174354 0.004993 LBFGSLineSearch: 2 01:10:24 -24.174357 0.001947 LBFGSLineSearch: 3 01:10:24 -24.174357 0.001090 LBFGSLineSearch: 4 01:10:25 -24.174357 0.001178 LBFGSLineSearch: 5 01:10:25 -24.174358 0.000443 LBFGSLineSearch: 6 01:10:26 -24.174358 0.000012 LBFGSLineSearch: 7 01:10:26 -24.174358 0.000000 Minimization converged after 7 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:35 -24.118716 0.011128 LBFGSLineSearch: 1 01:10:36 -24.118734 0.005584 LBFGSLineSearch: 2 01:10:37 -24.118737 0.002183 LBFGSLineSearch: 3 01:10:38 -24.118737 0.001222 LBFGSLineSearch: 4 01:10:39 -24.118738 0.001317 LBFGSLineSearch: 5 01:10:40 -24.118738 0.000496 LBFGSLineSearch: 6 01:10:44 -24.118738 0.000015 LBFGSLineSearch: 7 01:10:45 -24.118738 0.000000 Minimization converged after 7 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:56 -24.056332 0.012481 LBFGSLineSearch: 1 01:10:58 -24.056355 0.006244 LBFGSLineSearch: 2 01:11:01 -24.056359 0.002442 LBFGSLineSearch: 3 01:11:04 -24.056359 0.001368 LBFGSLineSearch: 4 01:11:06 -24.056359 0.001471 LBFGSLineSearch: 5 01:11:08 -24.056360 0.000555 LBFGSLineSearch: 6 01:11:08 -24.056360 0.000018 LBFGSLineSearch: 7 01:11:10 -24.056360 0.000000 Minimization converged after 7 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:20 -23.986374 0.013997 LBFGSLineSearch: 1 01:11:21 -23.986403 0.006978 LBFGSLineSearch: 2 01:11:22 -23.986407 0.002732 LBFGSLineSearch: 3 01:11:24 -23.986408 0.001530 LBFGSLineSearch: 4 01:11:27 -23.986408 0.001643 LBFGSLineSearch: 5 01:11:28 -23.986409 0.000621 LBFGSLineSearch: 6 01:11:30 -23.986409 0.000023 LBFGSLineSearch: 7 01:11:32 -23.986409 0.000000 Minimization converged after 7 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:43 -23.907931 0.015696 LBFGSLineSearch: 1 01:11:44 -23.907967 0.007795 LBFGSLineSearch: 2 01:11:45 -23.907972 0.003054 LBFGSLineSearch: 3 01:11:49 -23.907973 0.001712 LBFGSLineSearch: 4 01:11:49 -23.907974 0.001833 LBFGSLineSearch: 5 01:11:50 -23.907974 0.000694 LBFGSLineSearch: 6 01:11:51 -23.907975 0.000028 LBFGSLineSearch: 7 01:11:52 -23.907975 0.000000 Minimization converged after 7 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:02 -23.819984 0.017598 LBFGSLineSearch: 1 01:12:03 -23.820028 0.008703 LBFGSLineSearch: 2 01:12:05 -23.820035 0.003413 LBFGSLineSearch: 3 01:12:07 -23.820036 0.001913 LBFGSLineSearch: 4 01:12:09 -23.820037 0.002046 LBFGSLineSearch: 5 01:12:11 -23.820038 0.000777 LBFGSLineSearch: 6 01:12:13 -23.820038 0.000034 LBFGSLineSearch: 7 01:12:16 -23.820038 0.000000 Minimization converged after 7 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:27 -23.721395 0.019729 LBFGSLineSearch: 1 01:12:28 -23.721451 0.009709 LBFGSLineSearch: 2 01:12:28 -23.721459 0.003812 LBFGSLineSearch: 3 01:12:29 -23.721461 0.002138 LBFGSLineSearch: 4 01:12:30 -23.721462 0.002284 LBFGSLineSearch: 5 01:12:31 -23.721463 0.000869 LBFGSLineSearch: 6 01:12:32 -23.721463 0.000042 LBFGSLineSearch: 7 01:12:32 -23.721463 0.000000 Minimization converged after 7 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:42 -23.610893 0.022114 LBFGSLineSearch: 1 01:12:43 -23.610963 0.010824 LBFGSLineSearch: 2 01:12:44 -23.610974 0.004256 LBFGSLineSearch: 3 01:12:44 -23.610975 0.002389 LBFGSLineSearch: 4 01:12:46 -23.610976 0.002548 LBFGSLineSearch: 5 01:12:49 -23.610978 0.000971 LBFGSLineSearch: 6 01:12:51 -23.610978 0.000052 LBFGSLineSearch: 7 01:12:52 -23.610978 0.000000 Minimization converged after 7 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:04 -23.487059 0.024784 LBFGSLineSearch: 1 01:13:05 -23.487147 0.012057 LBFGSLineSearch: 2 01:13:05 -23.487160 0.004748 LBFGSLineSearch: 3 01:13:06 -23.487162 0.002667 LBFGSLineSearch: 4 01:13:06 -23.487164 0.002840 LBFGSLineSearch: 5 01:13:06 -23.487165 0.001085 LBFGSLineSearch: 6 01:13:07 -23.487166 0.000063 LBFGSLineSearch: 7 01:13:07 -23.487166 0.000000 Minimization converged after 7 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:17 -23.348312 0.027771 LBFGSLineSearch: 1 01:13:17 -23.348422 0.013419 LBFGSLineSearch: 2 01:13:17 -23.348438 0.005293 LBFGSLineSearch: 3 01:13:18 -23.348440 0.002976 LBFGSLineSearch: 4 01:13:18 -23.348442 0.003164 LBFGSLineSearch: 5 01:13:20 -23.348444 0.001211 LBFGSLineSearch: 6 01:13:21 -23.348445 0.000077 LBFGSLineSearch: 7 01:13:22 -23.348445 0.000000 Minimization converged after 7 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:32 -23.192885 0.031112 LBFGSLineSearch: 1 01:13:33 -23.193023 0.014918 LBFGSLineSearch: 2 01:13:33 -23.193043 0.005896 LBFGSLineSearch: 3 01:13:34 -23.193046 0.003319 LBFGSLineSearch: 4 01:13:35 -23.193048 0.003521 LBFGSLineSearch: 5 01:13:36 -23.193051 0.001352 LBFGSLineSearch: 6 01:13:37 -23.193052 0.000094 LBFGSLineSearch: 7 01:13:37 -23.193052 0.000000 Minimization converged after 7 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:50 -23.018815 0.034847 LBFGSLineSearch: 1 01:13:51 -23.018988 0.016565 LBFGSLineSearch: 2 01:13:51 -23.019011 0.006564 LBFGSLineSearch: 3 01:13:52 -23.019015 0.003701 LBFGSLineSearch: 4 01:13:52 -23.019018 0.003914 LBFGSLineSearch: 5 01:13:54 -23.019021 0.001508 LBFGSLineSearch: 6 01:13:57 -23.019023 0.000114 LBFGSLineSearch: 7 01:13:58 -23.019023 0.000051 LBFGSLineSearch: 8 01:13:59 -23.019023 0.000000 Minimization converged after 8 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:08 -22.823913 0.039022 LBFGSLineSearch: 1 01:14:09 -22.824129 0.018369 LBFGSLineSearch: 2 01:14:10 -22.824157 0.007301 LBFGSLineSearch: 3 01:14:11 -22.824162 0.004124 LBFGSLineSearch: 4 01:14:12 -22.824165 0.004347 LBFGSLineSearch: 5 01:14:14 -22.824169 0.001681 LBFGSLineSearch: 6 01:14:18 -22.824171 0.000136 LBFGSLineSearch: 7 01:14:19 -22.824171 0.000030 LBFGSLineSearch: 8 01:14:19 -22.824171 0.000000 Minimization converged after 8 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:29 -22.605746 0.043685 LBFGSLineSearch: 1 01:14:30 -22.606015 0.020340 LBFGSLineSearch: 2 01:14:31 -22.606050 0.008113 LBFGSLineSearch: 3 01:14:32 -22.606055 0.004593 LBFGSLineSearch: 4 01:14:33 -22.606060 0.004821 LBFGSLineSearch: 5 01:14:33 -22.606064 0.001873 LBFGSLineSearch: 6 01:14:34 -22.606066 0.000163 LBFGSLineSearch: 7 01:14:35 -22.606066 0.000005 Minimization converged after 7 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:43 -22.361611 0.048891 LBFGSLineSearch: 1 01:14:44 -22.361946 0.022483 LBFGSLineSearch: 2 01:14:45 -22.361988 0.009007 LBFGSLineSearch: 3 01:14:47 -22.361994 0.005112 LBFGSLineSearch: 4 01:14:49 -22.362000 0.005341 LBFGSLineSearch: 5 01:14:51 -22.362005 0.002084 LBFGSLineSearch: 6 01:14:55 -22.362008 0.000196 LBFGSLineSearch: 7 01:14:57 -22.362008 0.000000 Minimization converged after 7 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:09 -22.088506 0.054701 LBFGSLineSearch: 1 01:15:10 -22.088924 0.024808 LBFGSLineSearch: 2 01:15:11 -22.088973 0.009987 LBFGSLineSearch: 3 01:15:12 -22.088981 0.005688 LBFGSLineSearch: 4 01:15:13 -22.088988 0.005906 LBFGSLineSearch: 5 01:15:13 -22.088994 0.002318 LBFGSLineSearch: 6 01:15:13 -22.088998 0.000236 LBFGSLineSearch: 7 01:15:13 -22.088998 0.000000 Minimization converged after 7 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:24 -21.783105 0.061179 LBFGSLineSearch: 1 01:15:24 -21.783624 0.027309 LBFGSLineSearch: 2 01:15:24 -21.783683 0.011056 LBFGSLineSearch: 3 01:15:24 -21.783693 0.006320 LBFGSLineSearch: 4 01:15:25 -21.783702 0.006517 LBFGSLineSearch: 5 01:15:25 -21.783709 0.002574 LBFGSLineSearch: 6 01:15:25 -21.783714 0.000272 LBFGSLineSearch: 7 01:15:26 -21.783714 0.000000 Minimization converged after 7 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:34 -21.441722 0.068399 LBFGSLineSearch: 1 01:15:35 -21.442367 0.029982 LBFGSLineSearch: 2 01:15:35 -21.442437 0.012215 LBFGSLineSearch: 3 01:15:37 -21.442448 0.007012 LBFGSLineSearch: 4 01:15:38 -21.442459 0.007172 LBFGSLineSearch: 5 01:15:40 -21.442467 0.002852 LBFGSLineSearch: 6 01:15:41 -21.442473 0.000324 LBFGSLineSearch: 7 01:15:42 -21.442473 0.000001 Minimization converged after 7 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:53 -21.060280 0.076439 LBFGSLineSearch: 1 01:15:54 -21.061080 0.032818 LBFGSLineSearch: 2 01:15:55 -21.061161 0.013473 LBFGSLineSearch: 3 01:15:58 -21.061176 0.007773 LBFGSLineSearch: 4 01:15:58 -21.061188 0.007875 LBFGSLineSearch: 5 01:15:59 -21.061198 0.003157 LBFGSLineSearch: 6 01:16:00 -21.061205 0.000371 LBFGSLineSearch: 7 01:16:00 -21.061205 0.000001 Minimization converged after 7 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:09 -20.634276 0.085386 LBFGSLineSearch: 1 01:16:09 -20.635267 0.035809 LBFGSLineSearch: 2 01:16:10 -20.635360 0.014837 LBFGSLineSearch: 3 01:16:11 -20.635377 0.008613 LBFGSLineSearch: 4 01:16:12 -20.635393 0.008625 LBFGSLineSearch: 5 01:16:12 -20.635404 0.003490 LBFGSLineSearch: 6 01:16:13 -20.635413 0.000424 LBFGSLineSearch: 7 01:16:13 -20.635413 0.000001 Minimization converged after 7 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:26 -20.158740 0.095335 LBFGSLineSearch: 1 01:16:28 -20.159963 0.038928 LBFGSLineSearch: 2 01:16:30 -20.160070 0.016311 LBFGSLineSearch: 3 01:16:31 -20.160091 0.009535 LBFGSLineSearch: 4 01:16:31 -20.160109 0.009422 LBFGSLineSearch: 5 01:16:32 -20.160123 0.003851 LBFGSLineSearch: 6 01:16:34 -20.160133 0.000485 LBFGSLineSearch: 7 01:16:35 -20.160133 0.000001 Minimization converged after 7 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:46 -19.628197 0.106388 LBFGSLineSearch: 1 01:16:50 -19.629705 0.042142 LBFGSLineSearch: 2 01:16:52 -19.629825 0.017902 LBFGSLineSearch: 3 01:16:54 -19.629850 0.010549 LBFGSLineSearch: 4 01:16:56 -19.629872 0.010263 LBFGSLineSearch: 5 01:16:56 -19.629888 0.004244 LBFGSLineSearch: 6 01:16:58 -19.629899 0.000541 LBFGSLineSearch: 7 01:16:59 -19.629899 0.000001 Minimization converged after 7 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:08 -19.036623 0.118656 LBFGSLineSearch: 1 01:17:10 -19.038477 0.045399 LBFGSLineSearch: 2 01:17:12 -19.038611 0.019610 LBFGSLineSearch: 3 01:17:14 -19.038640 0.011655 LBFGSLineSearch: 4 01:17:16 -19.038668 0.011146 LBFGSLineSearch: 5 01:17:20 -19.038685 0.004668 LBFGSLineSearch: 6 01:17:24 -19.038699 0.000604 LBFGSLineSearch: 7 01:17:24 -19.038699 0.000001 Minimization converged after 7 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:33 -18.377402 0.132261 LBFGSLineSearch: 1 01:17:34 -18.379676 0.048634 LBFGSLineSearch: 2 01:17:34 -18.379822 0.021441 LBFGSLineSearch: 3 01:17:35 -18.379857 0.012858 LBFGSLineSearch: 4 01:17:36 -18.379890 0.012065 LBFGSLineSearch: 5 01:17:38 -18.379910 0.005124 LBFGSLineSearch: 6 01:17:42 -18.379926 0.000661 LBFGSLineSearch: 7 01:17:47 -18.379926 0.000002 Minimization converged after 7 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:59 -17.643276 0.147331 LBFGSLineSearch: 1 01:18:00 -17.646058 0.051756 LBFGSLineSearch: 2 01:18:02 -17.646215 0.023396 LBFGSLineSearch: 3 01:18:03 -17.646256 0.014145 LBFGSLineSearch: 4 01:18:03 -17.646296 0.013017 LBFGSLineSearch: 5 01:18:03 -17.646317 0.005611 LBFGSLineSearch: 6 01:18:04 -17.646336 0.000700 LBFGSLineSearch: 7 01:18:06 -17.646336 0.000001 Minimization converged after 7 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:17 -16.826298 0.164009 LBFGSLineSearch: 1 01:18:19 -16.829691 0.054650 LBFGSLineSearch: 2 01:18:21 -16.829857 0.025479 LBFGSLineSearch: 3 01:18:24 -16.829904 0.015488 LBFGSLineSearch: 4 01:18:25 -16.829952 0.013993 LBFGSLineSearch: 5 01:18:25 -16.829975 0.006124 LBFGSLineSearch: 6 01:18:27 -16.829997 0.000725 LBFGSLineSearch: 7 01:18:27 -16.829997 0.000001 Minimization converged after 7 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:39 -15.917780 0.182445 LBFGSLineSearch: 1 01:18:39 -15.921903 0.057167 LBFGSLineSearch: 2 01:18:39 -15.922074 0.027690 LBFGSLineSearch: 3 01:18:41 -15.922129 0.016818 LBFGSLineSearch: 4 01:18:44 -15.922187 0.014982 LBFGSLineSearch: 5 01:18:45 -15.922211 0.006654 LBFGSLineSearch: 6 01:18:47 -15.922237 0.000722 LBFGSLineSearch: 7 01:18:49 -15.922237 0.000001 Minimization converged after 7 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:58 -14.908235 0.202802 LBFGSLineSearch: 1 01:19:02 -14.913228 0.059122 LBFGSLineSearch: 2 01:19:05 -14.913401 0.030029 LBFGSLineSearch: 3 01:19:08 -14.913465 0.017978 LBFGSLineSearch: 4 01:19:08 -14.913534 0.015952 LBFGSLineSearch: 5 01:19:08 -14.913559 0.007174 LBFGSLineSearch: 6 01:19:09 -14.913588 0.000659 LBFGSLineSearch: 7 01:19:09 -14.913588 0.000001 Minimization converged after 7 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:18 -13.787327 0.225253 LBFGSLineSearch: 1 01:19:19 -13.793350 0.060281 LBFGSLineSearch: 2 01:19:21 -13.793520 0.032497 LBFGSLineSearch: 3 01:19:23 -13.793580 0.020975 LBFGSLineSearch: 4 01:19:24 -13.793631 0.017051 LBFGSLineSearch: 5 01:19:24 -13.793673 0.017317 LBFGSLineSearch: 6 01:19:24 -13.793698 0.011034 LBFGSLineSearch: 7 01:19:25 -13.793707 0.007331 LBFGSLineSearch: 8 01:19:25 -13.793717 0.011999 LBFGSLineSearch: 9 01:19:26 -13.793734 0.001634 LBFGSLineSearch: 10 01:19:26 -13.793735 0.000368 LBFGSLineSearch: 11 01:19:26 -13.793735 0.000005 Minimization converged after 11 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:40 -12.543807 0.249981 LBFGSLineSearch: 1 01:19:41 -12.551038 0.060332 LBFGSLineSearch: 2 01:19:43 -12.551205 0.035100 LBFGSLineSearch: 3 01:19:44 -12.551281 0.021386 LBFGSLineSearch: 4 01:19:46 -12.551351 0.027592 LBFGSLineSearch: 5 01:19:50 -12.551409 0.011568 LBFGSLineSearch: 6 01:19:52 -12.551428 0.008826 LBFGSLineSearch: 7 01:19:54 -12.551446 0.004699 LBFGSLineSearch: 8 01:19:55 -12.551448 0.000959 LBFGSLineSearch: 9 01:19:55 -12.551449 0.000000 Minimization converged after 9 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:06 -11.165445 0.277201 LBFGSLineSearch: 1 01:20:07 -11.174085 0.058931 LBFGSLineSearch: 2 01:20:08 -11.174252 0.037838 LBFGSLineSearch: 3 01:20:09 -11.174349 0.022299 LBFGSLineSearch: 4 01:20:10 -11.174427 0.029324 LBFGSLineSearch: 5 01:20:11 -11.174483 0.011374 LBFGSLineSearch: 6 01:20:11 -11.174523 0.006064 LBFGSLineSearch: 7 01:20:11 -11.174527 0.001030 LBFGSLineSearch: 8 01:20:12 -11.174527 0.000000 Minimization converged after 8 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:19 -9.638974 0.307110 LBFGSLineSearch: 1 01:20:20 -9.649243 0.055649 LBFGSLineSearch: 2 01:20:23 -9.649484 0.026588 LBFGSLineSearch: 3 01:20:26 -9.649644 0.024478 LBFGSLineSearch: 4 01:20:28 -9.649670 0.014366 LBFGSLineSearch: 5 01:20:29 -9.649687 0.012700 LBFGSLineSearch: 6 01:20:30 -9.649729 0.000946 LBFGSLineSearch: 7 01:20:32 -9.649729 0.000003 Minimization converged after 7 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:45 -7.950018 0.339942 LBFGSLineSearch: 1 01:20:48 -7.962156 0.060824 LBFGSLineSearch: 2 01:20:48 -7.962435 0.033103 LBFGSLineSearch: 3 01:20:48 -7.962624 0.017599 LBFGSLineSearch: 4 01:20:48 -7.962644 0.012955 LBFGSLineSearch: 5 01:20:49 -7.962666 0.016046 LBFGSLineSearch: 6 01:20:50 -7.962709 0.000053 LBFGSLineSearch: 7 01:20:51 -7.962709 0.000000 Minimization converged after 7 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:59 -6.083019 0.375938 LBFGSLineSearch: 1 01:21:00 -6.097314 0.066656 LBFGSLineSearch: 2 01:21:02 -6.097636 0.035591 LBFGSLineSearch: 3 01:21:04 -6.097850 0.018192 LBFGSLineSearch: 4 01:21:06 -6.097869 0.014207 LBFGSLineSearch: 5 01:21:09 -6.097896 0.018770 LBFGSLineSearch: 6 01:21:13 -6.097942 0.000055 LBFGSLineSearch: 7 01:21:14 -6.097942 0.000000 Minimization converged after 7 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:23 -4.021168 0.415355 LBFGSLineSearch: 1 01:21:24 -4.037942 0.072945 LBFGSLineSearch: 2 01:21:26 -4.038311 0.038178 LBFGSLineSearch: 3 01:21:27 -4.038551 0.018436 LBFGSLineSearch: 4 01:21:28 -4.038571 0.015534 LBFGSLineSearch: 5 01:21:28 -4.038604 0.020799 LBFGSLineSearch: 6 01:21:29 -4.038652 0.000051 LBFGSLineSearch: 7 01:21:30 -4.038652 0.000000 Minimization converged after 7 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:40 -1.746319 0.458467 LBFGSLineSearch: 1 01:21:40 -1.765931 0.079716 LBFGSLineSearch: 2 01:21:41 -1.766270 0.052793 LBFGSLineSearch: 3 01:21:43 -1.766457 0.034533 LBFGSLineSearch: 4 01:21:46 -1.766591 0.035460 LBFGSLineSearch: 5 01:21:49 -1.766658 0.015870 LBFGSLineSearch: 6 01:21:52 -1.766732 0.000632 LBFGSLineSearch: 7 01:21:53 -1.766732 0.000005 Minimization converged after 7 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:04 0.761092 0.505569 LBFGSLineSearch: 1 01:22:04 0.738240 0.086984 LBFGSLineSearch: 2 01:22:05 0.737846 0.055937 LBFGSLineSearch: 3 01:22:05 0.737639 0.036809 LBFGSLineSearch: 4 01:22:05 0.737521 0.030339 LBFGSLineSearch: 5 01:22:06 0.737442 0.018753 LBFGSLineSearch: 6 01:22:06 0.737416 0.013372 LBFGSLineSearch: 7 01:22:07 0.737383 0.022489 LBFGSLineSearch: 8 01:22:08 0.737342 0.001922 LBFGSLineSearch: 9 01:22:08 0.737342 0.000366 LBFGSLineSearch: 10 01:22:08 0.737342 0.000000 Minimization converged after 10 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:17 3.522130 0.556958 LBFGSLineSearch: 1 01:22:18 3.495598 0.094784 LBFGSLineSearch: 2 01:22:18 3.495140 0.059096 LBFGSLineSearch: 3 01:22:18 3.494912 0.039155 LBFGSLineSearch: 4 01:22:20 3.494778 0.031014 LBFGSLineSearch: 5 01:22:21 3.494701 0.018823 LBFGSLineSearch: 6 01:22:22 3.494665 0.019125 LBFGSLineSearch: 7 01:22:23 3.494604 0.010508 LBFGSLineSearch: 8 01:22:24 3.494594 0.003589 LBFGSLineSearch: 9 01:22:25 3.494593 0.000003 Minimization converged after 9 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:34 6.559461 0.612973 LBFGSLineSearch: 1 01:22:35 6.528761 0.103122 LBFGSLineSearch: 2 01:22:35 6.528231 0.062247 LBFGSLineSearch: 3 01:22:36 6.527982 0.041560 LBFGSLineSearch: 4 01:22:36 6.527830 0.031217 LBFGSLineSearch: 5 01:22:37 6.527757 0.018752 LBFGSLineSearch: 6 01:22:38 6.527716 0.021416 LBFGSLineSearch: 7 01:22:39 6.527649 0.009416 LBFGSLineSearch: 8 01:22:40 6.527641 0.002694 LBFGSLineSearch: 9 01:22:41 6.527641 0.000002 Minimization converged after 9 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:52 9.897445 0.673961 LBFGSLineSearch: 1 01:22:54 9.862040 0.112027 LBFGSLineSearch: 2 01:22:54 9.861431 0.065364 LBFGSLineSearch: 3 01:22:55 9.861159 0.044021 LBFGSLineSearch: 4 01:22:55 9.860988 0.030809 LBFGSLineSearch: 5 01:22:56 9.860920 0.019169 LBFGSLineSearch: 6 01:22:57 9.860874 0.024055 LBFGSLineSearch: 7 01:22:58 9.860801 0.007794 LBFGSLineSearch: 8 01:22:58 9.860797 0.001876 LBFGSLineSearch: 9 01:22:58 9.860797 0.000001 Minimization converged after 9 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:06 13.562242 0.740289 LBFGSLineSearch: 1 01:23:07 13.521542 0.121518 LBFGSLineSearch: 2 01:23:07 13.520844 0.068413 LBFGSLineSearch: 3 01:23:08 13.520549 0.046525 LBFGSLineSearch: 4 01:23:08 13.520359 0.029655 LBFGSLineSearch: 5 01:23:09 13.520297 0.020667 LBFGSLineSearch: 6 01:23:09 13.520244 0.026967 LBFGSLineSearch: 7 01:23:10 13.520169 0.005922 LBFGSLineSearch: 8 01:23:10 13.520167 0.001202 LBFGSLineSearch: 9 01:23:10 13.520166 0.000000 Minimization converged after 9 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:23 17.581915 0.812350 LBFGSLineSearch: 1 01:23:23 17.535278 0.131616 LBFGSLineSearch: 2 01:23:24 17.534482 0.071399 LBFGSLineSearch: 3 01:23:25 17.534161 0.049097 LBFGSLineSearch: 4 01:23:26 17.533954 0.028286 LBFGSLineSearch: 5 01:23:27 17.533898 0.022265 LBFGSLineSearch: 6 01:23:28 17.533835 0.029981 LBFGSLineSearch: 7 01:23:28 17.533760 0.004045 LBFGSLineSearch: 8 01:23:28 17.533759 0.000698 LBFGSLineSearch: 9 01:23:29 17.533759 0.000000 Minimization converged after 9 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:38 21.986545 0.890557 LBFGSLineSearch: 1 01:23:39 21.933257 0.142380 LBFGSLineSearch: 2 01:23:39 21.932352 0.074540 LBFGSLineSearch: 3 01:23:40 21.931899 0.058236 LBFGSLineSearch: 4 01:23:40 21.931745 0.028464 LBFGSLineSearch: 5 01:23:42 21.931610 0.012222 LBFGSLineSearch: 6 01:23:43 21.931579 0.000063 LBFGSLineSearch: 7 01:23:44 21.931579 0.000000 Minimization converged after 7 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:54 26.808303 0.975345 LBFGSLineSearch: 1 01:23:55 26.747580 0.154093 LBFGSLineSearch: 2 01:23:55 26.746556 0.077487 LBFGSLineSearch: 3 01:23:56 26.746051 0.056167 LBFGSLineSearch: 4 01:23:57 26.745939 0.031299 LBFGSLineSearch: 5 01:23:57 26.745869 0.026764 LBFGSLineSearch: 6 01:23:57 26.745787 0.038396 LBFGSLineSearch: 7 01:23:57 26.745732 0.000132 LBFGSLineSearch: 8 01:23:58 26.745732 0.000000 Minimization converged after 8 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:06 32.081580 1.067170 LBFGSLineSearch: 1 01:24:07 32.012577 0.166663 LBFGSLineSearch: 2 01:24:07 32.011421 0.080213 LBFGSLineSearch: 3 01:24:08 32.010862 0.051529 LBFGSLineSearch: 4 01:24:08 32.010763 0.033322 LBFGSLineSearch: 5 01:24:08 32.010685 0.027980 LBFGSLineSearch: 6 01:24:08 32.010610 0.029248 LBFGSLineSearch: 7 01:24:09 32.010558 0.019449 LBFGSLineSearch: 8 01:24:10 32.010547 0.005286 LBFGSLineSearch: 9 01:24:11 32.010546 0.000403 LBFGSLineSearch: 10 01:24:11 32.010546 0.000020 LBFGSLineSearch: 11 01:24:12 32.010546 0.000001 Minimization converged after 11 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:24 37.843135 1.166518 LBFGSLineSearch: 1 01:24:26 37.764935 0.180037 LBFGSLineSearch: 2 01:24:26 37.763640 0.082690 LBFGSLineSearch: 3 01:24:27 37.763025 0.044354 LBFGSLineSearch: 4 01:24:28 37.762908 0.034415 LBFGSLineSearch: 5 01:24:28 37.762710 0.001485 LBFGSLineSearch: 6 01:24:28 37.762710 0.000010 Minimization converged after 6 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:37 44.132229 1.273900 LBFGSLineSearch: 1 01:24:38 44.043839 0.194244 LBFGSLineSearch: 2 01:24:38 44.042396 0.084849 LBFGSLineSearch: 3 01:24:39 44.041728 0.041426 LBFGSLineSearch: 4 01:24:39 44.041592 0.040824 LBFGSLineSearch: 5 01:24:40 44.041406 0.000674 LBFGSLineSearch: 6 01:24:40 44.041406 0.000005 Minimization converged after 6 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:50 50.990765 1.389866 LBFGSLineSearch: 1 01:24:50 50.891102 0.209461 LBFGSLineSearch: 2 01:24:50 50.889502 0.093796 LBFGSLineSearch: 3 01:24:51 50.888781 0.047279 LBFGSLineSearch: 4 01:24:51 50.888564 0.042177 LBFGSLineSearch: 5 01:24:52 50.888465 0.018908 LBFGSLineSearch: 6 01:24:52 50.888444 0.000026 LBFGSLineSearch: 7 01:24:52 50.888444 0.000000 Minimization converged after 7 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:02 58.463390 1.514989 LBFGSLineSearch: 1 01:25:03 58.351286 0.225775 LBFGSLineSearch: 2 01:25:03 58.349526 0.109263 LBFGSLineSearch: 3 01:25:04 58.348913 0.068723 LBFGSLineSearch: 4 01:25:04 58.348678 0.043353 LBFGSLineSearch: 5 01:25:05 58.348518 0.043729 LBFGSLineSearch: 6 01:25:06 58.348406 0.000247 LBFGSLineSearch: 7 01:25:06 58.348406 0.000002 Minimization converged after 7 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:18 66.597800 1.649878 LBFGSLineSearch: 1 01:25:19 66.472121 0.242919 LBFGSLineSearch: 2 01:25:19 66.470224 0.127896 LBFGSLineSearch: 3 01:25:19 66.469548 0.067695 LBFGSLineSearch: 4 01:25:19 66.469348 0.044177 LBFGSLineSearch: 5 01:25:20 66.469200 0.044013 LBFGSLineSearch: 6 01:25:21 66.469095 0.000237 LBFGSLineSearch: 7 01:25:24 66.469095 0.000002 Minimization converged after 7 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:32 75.445500 1.795280 LBFGSLineSearch: 1 01:25:34 75.305065 0.260851 LBFGSLineSearch: 2 01:25:34 75.303069 0.150021 LBFGSLineSearch: 3 01:25:36 75.302331 0.062597 LBFGSLineSearch: 4 01:25:37 75.302183 0.042268 LBFGSLineSearch: 5 01:25:39 75.302063 0.040678 LBFGSLineSearch: 6 01:25:39 75.301979 0.000150 LBFGSLineSearch: 7 01:25:40 75.301979 0.000002 Minimization converged after 7 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:51 85.062001 1.952004 LBFGSLineSearch: 1 01:25:53 84.905620 0.278945 LBFGSLineSearch: 2 01:25:55 84.903564 0.176099 LBFGSLineSearch: 3 01:25:55 84.902751 0.053412 LBFGSLineSearch: 4 01:25:56 84.902660 0.036835 LBFGSLineSearch: 5 01:25:56 84.902579 0.033798 LBFGSLineSearch: 6 01:25:58 84.902525 0.000040 LBFGSLineSearch: 7 01:25:59 84.902525 0.000001 Minimization converged after 7 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:05 95.507267 2.120949 LBFGSLineSearch: 1 01:26:06 95.367829 1.039580 LBFGSLineSearch: 2 01:26:06 95.331823 0.202761 LBFGSLineSearch: 3 01:26:08 95.331054 0.054832 LBFGSLineSearch: 4 01:26:08 95.330888 0.037103 LBFGSLineSearch: 5 01:26:08 95.330847 0.023025 LBFGSLineSearch: 6 01:26:08 95.330817 0.018802 LBFGSLineSearch: 7 01:26:08 95.330800 0.000030 LBFGSLineSearch: 8 01:26:09 95.330800 0.000000 Minimization converged after 8 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:17 106.846617 2.303163 LBFGSLineSearch: 1 01:26:17 106.686498 1.033230 LBFGSLineSearch: 2 01:26:18 106.653155 0.232446 LBFGSLineSearch: 3 01:26:19 106.652284 0.051776 LBFGSLineSearch: 4 01:26:19 106.652150 0.022897 LBFGSLineSearch: 5 01:26:19 106.652134 0.013997 LBFGSLineSearch: 6 01:26:20 106.652125 0.010237 LBFGSLineSearch: 7 01:26:20 106.652120 0.000057 LBFGSLineSearch: 8 01:26:21 106.652120 0.000001 Minimization converged after 8 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:30 119.151290 2.499834 LBFGSLineSearch: 1 01:26:30 118.968397 1.003561 LBFGSLineSearch: 2 01:26:30 118.938971 0.258981 LBFGSLineSearch: 3 01:26:31 118.938026 0.047756 LBFGSLineSearch: 4 01:26:31 118.937924 0.008801 LBFGSLineSearch: 5 01:26:32 118.937920 0.004095 LBFGSLineSearch: 6 01:26:32 118.937920 0.002305 LBFGSLineSearch: 7 01:26:32 118.937919 0.000975 LBFGSLineSearch: 8 01:26:34 118.937919 0.000002 Minimization converged after 8 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:45 132.499794 2.712374 LBFGSLineSearch: 1 01:26:45 132.292117 0.944615 LBFGSLineSearch: 2 01:26:46 132.267804 0.281357 LBFGSLineSearch: 3 01:26:46 132.266823 0.043037 LBFGSLineSearch: 4 01:26:46 132.266749 0.006033 LBFGSLineSearch: 5 01:26:46 132.266747 0.004510 LBFGSLineSearch: 6 01:26:46 132.266746 0.003468 LBFGSLineSearch: 7 01:26:46 132.266745 0.000015 LBFGSLineSearch: 8 01:26:47 132.266745 0.000000 Minimization converged after 8 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:56 146.978632 2.942377 LBFGSLineSearch: 1 01:26:58 146.744344 0.849217 LBFGSLineSearch: 2 01:26:59 146.726055 0.297504 LBFGSLineSearch: 3 01:27:00 146.725089 0.060782 LBFGSLineSearch: 4 01:27:00 146.725023 0.012191 LBFGSLineSearch: 5 01:27:01 146.725012 0.005345 LBFGSLineSearch: 6 01:27:01 146.725011 0.000987 LBFGSLineSearch: 7 01:27:01 146.725011 0.000002 Minimization converged after 7 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:12 162.682927 3.191582 LBFGSLineSearch: 1 01:27:13 162.420572 0.708566 LBFGSLineSearch: 2 01:27:14 162.408688 0.303824 LBFGSLineSearch: 3 01:27:15 162.407801 0.082886 LBFGSLineSearch: 4 01:27:16 162.407715 0.016878 LBFGSLineSearch: 5 01:27:18 162.407693 0.002246 LBFGSLineSearch: 6 01:27:18 162.407693 0.000020 LBFGSLineSearch: 7 01:27:20 162.407693 0.000000 Minimization converged after 7 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:29 179.717108 3.461883 LBFGSLineSearch: 1 01:27:30 179.425861 0.512093 LBFGSLineSearch: 2 01:27:32 179.419914 0.295404 LBFGSLineSearch: 3 01:27:34 179.419181 0.098378 LBFGSLineSearch: 4 01:27:35 179.419047 0.016596 LBFGSLineSearch: 5 01:27:37 179.419022 0.011244 LBFGSLineSearch: 6 01:27:38 179.419018 0.002205 LBFGSLineSearch: 7 01:27:38 179.419018 0.000033 LBFGSLineSearch: 8 01:27:40 179.419018 0.000000 Minimization converged after 8 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:52 198.195535 3.755304 LBFGSLineSearch: 1 01:27:52 197.875526 0.260206 LBFGSLineSearch: 2 01:27:53 197.873790 0.267160 LBFGSLineSearch: 3 01:27:53 197.873262 0.094072 LBFGSLineSearch: 4 01:27:53 197.873093 0.031716 LBFGSLineSearch: 5 01:27:54 197.873063 0.017756 LBFGSLineSearch: 6 01:27:54 197.873051 0.012859 LBFGSLineSearch: 7 01:27:54 197.873047 0.003079 LBFGSLineSearch: 8 01:27:55 197.873047 0.000544 LBFGSLineSearch: 9 01:27:55 197.873047 0.000023 LBFGSLineSearch: 10 01:27:56 197.873047 0.000000 Minimization converged after 10 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:05 218.242977 4.073986 LBFGSLineSearch: 1 01:28:06 217.895759 0.245351 LBFGSLineSearch: 2 01:28:07 217.894436 0.107971 LBFGSLineSearch: 3 01:28:08 217.894306 0.067608 LBFGSLineSearch: 4 01:28:11 217.894254 0.021791 LBFGSLineSearch: 5 01:28:11 217.894229 0.013775 LBFGSLineSearch: 6 01:28:12 217.894223 0.001826 LBFGSLineSearch: 7 01:28:13 217.894223 0.000261 LBFGSLineSearch: 8 01:28:16 217.894223 0.000004 Minimization converged after 8 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:26 239.995198 4.420196 LBFGSLineSearch: 1 01:28:27 239.624391 0.551057 LBFGSLineSearch: 2 01:28:27 239.618310 0.125286 LBFGSLineSearch: 3 01:28:28 239.618099 0.075285 LBFGSLineSearch: 4 01:28:28 239.618021 0.029869 LBFGSLineSearch: 5 01:28:28 239.617996 0.019886 LBFGSLineSearch: 6 01:28:28 239.617984 0.008001 LBFGSLineSearch: 7 01:28:29 239.617983 0.000903 LBFGSLineSearch: 8 01:28:29 239.617983 0.000022 LBFGSLineSearch: 9 01:28:29 239.617983 0.000000 Minimization converged after 9 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:44 263.599627 4.796329 LBFGSLineSearch: 1 01:28:45 263.211753 1.116920 LBFGSLineSearch: 2 01:28:48 263.191712 0.148274 LBFGSLineSearch: 3 01:28:53 263.191521 0.063929 LBFGSLineSearch: 4 01:28:55 263.191441 0.029134 LBFGSLineSearch: 5 01:28:57 263.191414 0.020531 LBFGSLineSearch: 6 01:28:58 263.191403 0.007450 LBFGSLineSearch: 7 01:28:59 263.191403 0.000762 LBFGSLineSearch: 8 01:29:01 263.191403 0.000018 LBFGSLineSearch: 9 01:29:03 263.191403 0.000000 Minimization converged after 9 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:11 289.216023 5.204924 LBFGSLineSearch: 1 01:29:11 288.821598 1.831352 LBFGSLineSearch: 2 01:29:12 288.774792 0.399834 LBFGSLineSearch: 3 01:29:12 288.773992 0.089268 LBFGSLineSearch: 4 01:29:12 288.773896 0.037362 LBFGSLineSearch: 5 01:29:12 288.773870 0.031455 LBFGSLineSearch: 6 01:29:13 288.773862 0.009990 LBFGSLineSearch: 7 01:29:14 288.773860 0.000556 LBFGSLineSearch: 8 01:29:16 288.773860 0.000169 LBFGSLineSearch: 9 01:29:21 288.773860 0.000001 Minimization converged after 9 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:30 317.017166 5.648662 LBFGSLineSearch: 1 01:29:31 316.632106 2.719776 LBFGSLineSearch: 2 01:29:31 316.540852 0.809951 LBFGSLineSearch: 3 01:29:32 316.538008 0.139875 LBFGSLineSearch: 4 01:29:33 316.537746 0.036172 LBFGSLineSearch: 5 01:29:33 316.537725 0.026039 LBFGSLineSearch: 6 01:29:34 316.537717 0.009277 LBFGSLineSearch: 7 01:29:35 316.537715 0.000175 LBFGSLineSearch: 8 01:29:35 316.537715 0.000004 Minimization converged after 8 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:48 347.189545 6.130370 LBFGSLineSearch: 1 01:29:50 346.669609 0.216771 LBFGSLineSearch: 2 01:29:52 346.669301 0.118923 LBFGSLineSearch: 3 01:29:53 346.669120 0.052355 LBFGSLineSearch: 4 01:29:53 346.669024 0.046662 LBFGSLineSearch: 5 01:29:53 346.669008 0.009518 LBFGSLineSearch: 6 01:29:54 346.669007 0.000018 LBFGSLineSearch: 7 01:29:54 346.669007 0.000000 Minimization converged after 7 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:01 379.934063 6.653011 LBFGSLineSearch: 1 01:30:02 379.369319 0.341853 LBFGSLineSearch: 2 01:30:02 379.368607 0.152860 LBFGSLineSearch: 3 01:30:03 379.368293 0.082865 LBFGSLineSearch: 4 01:30:04 379.368140 0.046256 LBFGSLineSearch: 5 01:30:04 379.368122 0.012105 LBFGSLineSearch: 6 01:30:06 379.368120 0.000056 LBFGSLineSearch: 7 01:30:07 379.368120 0.000000 Minimization converged after 7 steps. Pressure: 3250.9973544308687 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:20 415.466641 7.219705 LBFGSLineSearch: 1 01:30:22 414.852626 0.500603 LBFGSLineSearch: 2 01:30:24 414.851195 0.248179 LBFGSLineSearch: 3 01:30:24 414.850623 0.116142 LBFGSLineSearch: 4 01:30:24 414.850406 0.047267 LBFGSLineSearch: 5 01:30:25 414.850385 0.012841 LBFGSLineSearch: 6 01:30:25 414.850384 0.000149 LBFGSLineSearch: 7 01:30:25 414.850384 0.000002 Minimization converged after 7 steps. Pressure: 3649.1211495028265 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:35 454.018740 7.833673 LBFGSLineSearch: 1 01:30:37 453.350469 0.695649 LBFGSLineSearch: 2 01:30:37 453.347886 0.368385 LBFGSLineSearch: 3 01:30:39 453.346906 0.152753 LBFGSLineSearch: 4 01:30:40 453.346594 0.048692 LBFGSLineSearch: 5 01:30:42 453.346573 0.012335 LBFGSLineSearch: 6 01:30:44 453.346572 0.000140 LBFGSLineSearch: 7 01:30:45 453.346572 0.000002 Minimization converged after 7 steps. Pressure: 4095.9999999999973 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:56 495.837723 8.498232 LBFGSLineSearch: 1 01:30:58 495.109205 0.955395 LBFGSLineSearch: 2 01:31:02 495.104977 0.507353 LBFGSLineSearch: 3 01:31:03 495.103521 0.093763 LBFGSLineSearch: 4 01:31:03 495.103260 0.038742 LBFGSLineSearch: 5 01:31:03 495.103236 0.000289 LBFGSLineSearch: 6 01:31:03 495.103236 0.000001 Minimization converged after 6 steps. Pressure: 4597.60454987519 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:12 541.186943 9.216741 LBFGSLineSearch: 1 01:31:15 540.392233 1.254335 LBFGSLineSearch: 2 01:31:20 540.385439 0.687815 LBFGSLineSearch: 3 01:31:22 540.383106 0.119502 LBFGSLineSearch: 4 01:31:23 540.382741 0.038770 LBFGSLineSearch: 5 01:31:24 540.382719 0.000297 LBFGSLineSearch: 6 01:31:25 540.382719 0.000001 Minimization converged after 6 steps. Pressure: 5160.636620369401 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:36 590.345323 9.992521 LBFGSLineSearch: 1 01:31:37 589.477377 1.621854 LBFGSLineSearch: 2 01:31:38 589.466823 0.911333 LBFGSLineSearch: 3 01:31:39 589.463189 0.151631 LBFGSLineSearch: 4 01:31:39 589.462669 0.036353 LBFGSLineSearch: 5 01:31:41 589.462652 0.000230 LBFGSLineSearch: 6 01:31:42 589.462652 0.000000 Minimization converged after 6 steps. Pressure: 5792.618751480189 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:51 643.606252 10.828720 Failed to get energy or crystal structure at pressure 5792.618751480189 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:52 -24.630213 0.000097 LBFGSLineSearch: 1 01:31:53 -24.630213 0.000011 LBFGSLineSearch: 2 01:31:54 -24.630213 0.000003 Minimization converged after 2 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:03 -24.791918 0.032342 LBFGSLineSearch: 1 01:32:03 -24.792071 0.016701 LBFGSLineSearch: 2 01:32:03 -24.792099 0.006514 LBFGSLineSearch: 3 01:32:05 -24.792102 0.003700 LBFGSLineSearch: 4 01:32:06 -24.792105 0.004037 LBFGSLineSearch: 5 01:32:09 -24.792108 0.001472 LBFGSLineSearch: 6 01:32:13 -24.792110 0.000183 LBFGSLineSearch: 7 01:32:15 -24.792110 0.000037 LBFGSLineSearch: 8 01:32:16 -24.792110 0.000000 Minimization converged after 8 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:24 -24.954200 0.032418 LBFGSLineSearch: 1 01:32:26 -24.954355 0.016877 LBFGSLineSearch: 2 01:32:29 -24.954383 0.006573 LBFGSLineSearch: 3 01:32:35 -24.954387 0.003729 LBFGSLineSearch: 4 01:32:40 -24.954390 0.004086 LBFGSLineSearch: 5 01:32:45 -24.954393 0.001485 LBFGSLineSearch: 6 01:32:48 -24.954395 0.000192 LBFGSLineSearch: 7 01:32:48 -24.954395 0.000028 LBFGSLineSearch: 8 01:32:48 -24.954395 0.000000 Minimization converged after 8 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:57 -25.116876 0.032496 LBFGSLineSearch: 1 01:32:58 -25.117032 0.017057 LBFGSLineSearch: 2 01:32:58 -25.117061 0.006634 LBFGSLineSearch: 3 01:32:59 -25.117065 0.003758 LBFGSLineSearch: 4 01:33:00 -25.117068 0.004136 LBFGSLineSearch: 5 01:33:00 -25.117071 0.001500 LBFGSLineSearch: 6 01:33:01 -25.117073 0.000199 LBFGSLineSearch: 7 01:33:02 -25.117073 0.000021 LBFGSLineSearch: 8 01:33:05 -25.117073 0.000000 Minimization converged after 8 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:14 -25.279950 0.032575 LBFGSLineSearch: 1 01:33:15 -25.280107 0.017239 LBFGSLineSearch: 2 01:33:16 -25.280137 0.006698 LBFGSLineSearch: 3 01:33:18 -25.280141 0.003790 LBFGSLineSearch: 4 01:33:18 -25.280144 0.004189 LBFGSLineSearch: 5 01:33:18 -25.280148 0.001515 LBFGSLineSearch: 6 01:33:20 -25.280149 0.000209 LBFGSLineSearch: 7 01:33:22 -25.280149 0.000010 Minimization converged after 7 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:32 -25.443427 0.032661 LBFGSLineSearch: 1 01:33:32 -25.443585 0.017422 LBFGSLineSearch: 2 01:33:33 -25.443617 0.006759 LBFGSLineSearch: 3 01:33:33 -25.443620 0.003821 LBFGSLineSearch: 4 01:33:34 -25.443623 0.004245 LBFGSLineSearch: 5 01:33:34 -25.443627 0.001531 LBFGSLineSearch: 6 01:33:35 -25.443629 0.000218 LBFGSLineSearch: 7 01:33:36 -25.443629 0.000001 Minimization converged after 7 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:47 -25.607312 0.032737 LBFGSLineSearch: 1 01:33:48 -25.607472 0.017609 LBFGSLineSearch: 2 01:33:50 -25.607505 0.006831 LBFGSLineSearch: 3 01:33:52 -25.607509 0.003858 LBFGSLineSearch: 4 01:33:54 -25.607512 0.004299 LBFGSLineSearch: 5 01:33:56 -25.607516 0.001546 LBFGSLineSearch: 6 01:33:59 -25.607518 0.000231 LBFGSLineSearch: 7 01:34:00 -25.607518 0.000001 Minimization converged after 7 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:09 -25.771613 0.032819 LBFGSLineSearch: 1 01:34:09 -25.771774 0.017798 LBFGSLineSearch: 2 01:34:10 -25.771807 0.006900 LBFGSLineSearch: 3 01:34:10 -25.771812 0.003893 LBFGSLineSearch: 4 01:34:11 -25.771815 0.004357 LBFGSLineSearch: 5 01:34:12 -25.771819 0.001563 LBFGSLineSearch: 6 01:34:13 -25.771821 0.000243 LBFGSLineSearch: 7 01:34:14 -25.771821 0.000001 Minimization converged after 7 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:26 -25.936333 0.032903 LBFGSLineSearch: 1 01:34:28 -25.936496 0.017990 LBFGSLineSearch: 2 01:34:31 -25.936530 0.006970 LBFGSLineSearch: 3 01:34:32 -25.936534 0.003930 LBFGSLineSearch: 4 01:34:34 -25.936538 0.004416 LBFGSLineSearch: 5 01:34:36 -25.936542 0.001580 LBFGSLineSearch: 6 01:34:38 -25.936544 0.000253 LBFGSLineSearch: 7 01:34:38 -25.936544 0.000001 Minimization converged after 7 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:49 -26.101479 0.032987 LBFGSLineSearch: 1 01:34:49 -26.101643 0.018185 LBFGSLineSearch: 2 01:34:50 -26.101679 0.007043 LBFGSLineSearch: 3 01:34:51 -26.101684 0.003968 LBFGSLineSearch: 4 01:34:52 -26.101687 0.004476 LBFGSLineSearch: 5 01:34:54 -26.101691 0.001597 LBFGSLineSearch: 6 01:34:56 -26.101693 0.000267 LBFGSLineSearch: 7 01:34:57 -26.101694 0.000001 Minimization converged after 7 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:07 -26.267058 0.033073 LBFGSLineSearch: 1 01:35:07 -26.267223 0.018381 LBFGSLineSearch: 2 01:35:08 -26.267261 0.007119 LBFGSLineSearch: 3 01:35:09 -26.267265 0.004008 LBFGSLineSearch: 4 01:35:09 -26.267268 0.004540 LBFGSLineSearch: 5 01:35:10 -26.267273 0.001615 LBFGSLineSearch: 6 01:35:10 -26.267275 0.000282 LBFGSLineSearch: 7 01:35:10 -26.267275 0.000001 Minimization converged after 7 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:18 -26.433075 0.033160 LBFGSLineSearch: 1 01:35:19 -26.433242 0.018581 LBFGSLineSearch: 2 01:35:19 -26.433280 0.007196 LBFGSLineSearch: 3 01:35:20 -26.433285 0.004050 LBFGSLineSearch: 4 01:35:23 -26.433288 0.004605 LBFGSLineSearch: 5 01:35:23 -26.433293 0.001633 LBFGSLineSearch: 6 01:35:26 -26.433295 0.000300 LBFGSLineSearch: 7 01:35:27 -26.433295 0.000001 Minimization converged after 7 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:36 -26.599537 0.033249 LBFGSLineSearch: 1 01:35:39 -26.599705 0.018784 LBFGSLineSearch: 2 01:35:40 -26.599745 0.007276 LBFGSLineSearch: 3 01:35:41 -26.599750 0.004093 LBFGSLineSearch: 4 01:35:41 -26.599753 0.004672 LBFGSLineSearch: 5 01:35:42 -26.599758 0.001653 LBFGSLineSearch: 6 01:35:44 -26.599760 0.000317 LBFGSLineSearch: 7 01:35:44 -26.599760 0.000001 Minimization converged after 7 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:54 -26.766450 0.033338 LBFGSLineSearch: 1 01:35:55 -26.766620 0.018990 LBFGSLineSearch: 2 01:35:56 -26.766661 0.007358 LBFGSLineSearch: 3 01:35:57 -26.766666 0.004137 LBFGSLineSearch: 4 01:35:57 -26.766670 0.004741 LBFGSLineSearch: 5 01:35:59 -26.766675 0.001672 LBFGSLineSearch: 6 01:36:00 -26.766677 0.000332 LBFGSLineSearch: 7 01:36:00 -26.766677 0.000002 Minimization converged after 7 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:11 -26.933822 0.033429 LBFGSLineSearch: 1 01:36:12 -26.933993 0.019198 LBFGSLineSearch: 2 01:36:13 -26.934036 0.007443 LBFGSLineSearch: 3 01:36:13 -26.934041 0.004184 LBFGSLineSearch: 4 01:36:14 -26.934045 0.004813 LBFGSLineSearch: 5 01:36:15 -26.934050 0.001693 LBFGSLineSearch: 6 01:36:15 -26.934053 0.000353 LBFGSLineSearch: 7 01:36:16 -26.934053 0.000002 Minimization converged after 7 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:24 -27.101660 0.033522 LBFGSLineSearch: 1 01:36:24 -27.101832 0.019411 LBFGSLineSearch: 2 01:36:25 -27.101877 0.007530 LBFGSLineSearch: 3 01:36:25 -27.101882 0.004233 LBFGSLineSearch: 4 01:36:26 -27.101886 0.004888 LBFGSLineSearch: 5 01:36:26 -27.101891 0.001714 LBFGSLineSearch: 6 01:36:26 -27.101894 0.000375 LBFGSLineSearch: 7 01:36:27 -27.101894 0.000002 Minimization converged after 7 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:36 -27.269970 0.033616 LBFGSLineSearch: 1 01:36:38 -27.270145 0.019626 LBFGSLineSearch: 2 01:36:39 -27.270190 0.007621 LBFGSLineSearch: 3 01:36:39 -27.270196 0.004284 LBFGSLineSearch: 4 01:36:40 -27.270199 0.004966 LBFGSLineSearch: 5 01:36:40 -27.270205 0.001736 LBFGSLineSearch: 6 01:36:42 -27.270208 0.000398 LBFGSLineSearch: 7 01:36:44 -27.270208 0.000002 Minimization converged after 7 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:52 -27.438761 0.033711 LBFGSLineSearch: 1 01:36:52 -27.438937 0.019844 LBFGSLineSearch: 2 01:36:53 -27.438985 0.007714 LBFGSLineSearch: 3 01:36:54 -27.438990 0.004337 LBFGSLineSearch: 4 01:36:56 -27.438994 0.005045 LBFGSLineSearch: 5 01:36:58 -27.439000 0.001758 LBFGSLineSearch: 6 01:37:04 -27.439003 0.000418 LBFGSLineSearch: 7 01:37:08 -27.439003 0.000003 Minimization converged after 7 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:17 -27.608041 0.033808 LBFGSLineSearch: 1 01:37:18 -27.608218 0.020067 LBFGSLineSearch: 2 01:37:18 -27.608268 0.007810 LBFGSLineSearch: 3 01:37:19 -27.608273 0.004391 LBFGSLineSearch: 4 01:37:24 -27.608277 0.005127 LBFGSLineSearch: 5 01:37:27 -27.608284 0.001782 LBFGSLineSearch: 6 01:37:32 -27.608286 0.000444 LBFGSLineSearch: 7 01:37:34 -27.608287 0.000003 Minimization converged after 7 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:47 -27.777817 0.033907 LBFGSLineSearch: 1 01:37:47 -27.777996 0.020293 LBFGSLineSearch: 2 01:37:49 -27.778047 0.007911 LBFGSLineSearch: 3 01:37:54 -27.778053 0.004450 LBFGSLineSearch: 4 01:37:58 -27.778057 0.005214 LBFGSLineSearch: 5 01:38:02 -27.778064 0.001806 LBFGSLineSearch: 6 01:38:09 -27.778067 0.000472 LBFGSLineSearch: 7 01:38:13 -27.778067 0.000004 Minimization converged after 7 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:24 -27.948099 0.034007 LBFGSLineSearch: 1 01:38:29 -27.948328 0.008698 LBFGSLineSearch: 2 01:38:33 -27.948337 0.006182 LBFGSLineSearch: 3 01:38:34 -27.948342 0.005381 LBFGSLineSearch: 4 01:38:38 -27.948349 0.001897 LBFGSLineSearch: 5 01:38:44 -27.948353 0.000285 LBFGSLineSearch: 6 01:38:47 -27.948353 0.000000 Minimization converged after 6 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:57 -28.118894 0.034108 LBFGSLineSearch: 1 01:38:57 -28.119127 0.009046 LBFGSLineSearch: 2 01:38:58 -28.119136 0.005527 LBFGSLineSearch: 3 01:38:58 -28.119147 0.003787 LBFGSLineSearch: 4 01:38:59 -28.119149 0.001777 LBFGSLineSearch: 5 01:39:01 -28.119150 0.002378 LBFGSLineSearch: 6 01:39:05 -28.119152 0.000835 LBFGSLineSearch: 7 01:39:06 -28.119152 0.000001 Minimization converged after 7 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:15 -28.290212 0.034213 LBFGSLineSearch: 1 01:39:16 -28.290449 0.009222 LBFGSLineSearch: 2 01:39:17 -28.290459 0.005424 LBFGSLineSearch: 3 01:39:18 -28.290472 0.002007 LBFGSLineSearch: 4 01:39:19 -28.290475 0.001607 LBFGSLineSearch: 5 01:39:19 -28.290475 0.000140 LBFGSLineSearch: 6 01:39:20 -28.290475 0.000000 Minimization converged after 6 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:29 -28.462063 0.034318 LBFGSLineSearch: 1 01:39:30 -28.462304 0.009337 LBFGSLineSearch: 2 01:39:31 -28.462314 0.005500 LBFGSLineSearch: 3 01:39:32 -28.462327 0.002025 LBFGSLineSearch: 4 01:39:34 -28.462331 0.001694 LBFGSLineSearch: 5 01:39:34 -28.462331 0.000166 LBFGSLineSearch: 6 01:39:35 -28.462331 0.000042 LBFGSLineSearch: 7 01:39:37 -28.462331 0.000000 Minimization converged after 7 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:47 -28.634457 0.034425 LBFGSLineSearch: 1 01:39:50 -28.634702 0.009457 LBFGSLineSearch: 2 01:39:51 -28.634711 0.005578 LBFGSLineSearch: 3 01:39:51 -28.634726 0.002048 LBFGSLineSearch: 4 01:39:52 -28.634729 0.001759 LBFGSLineSearch: 5 01:39:52 -28.634730 0.000176 LBFGSLineSearch: 6 01:39:52 -28.634730 0.000039 LBFGSLineSearch: 7 01:39:56 -28.634730 0.000000 Minimization converged after 7 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:05 -28.807403 0.034535 LBFGSLineSearch: 1 01:40:07 -28.807652 0.009580 LBFGSLineSearch: 2 01:40:09 -28.807662 0.005660 LBFGSLineSearch: 3 01:40:11 -28.807677 0.002064 LBFGSLineSearch: 4 01:40:12 -28.807681 0.001837 LBFGSLineSearch: 5 01:40:13 -28.807681 0.000212 LBFGSLineSearch: 6 01:40:14 -28.807681 0.000000 Minimization converged after 6 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:24 -28.980912 0.034647 LBFGSLineSearch: 1 01:40:25 -28.981166 0.009710 LBFGSLineSearch: 2 01:40:25 -28.981176 0.005746 LBFGSLineSearch: 3 01:40:25 -28.981192 0.002084 LBFGSLineSearch: 4 01:40:26 -28.981195 0.001945 LBFGSLineSearch: 5 01:40:26 -28.981196 0.000255 LBFGSLineSearch: 6 01:40:26 -28.981196 0.000000 Minimization converged after 6 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:36 -29.154997 0.034761 LBFGSLineSearch: 1 01:40:39 -29.155255 0.009845 LBFGSLineSearch: 2 01:40:40 -29.155265 0.005835 LBFGSLineSearch: 3 01:40:41 -29.155281 0.002110 LBFGSLineSearch: 4 01:40:41 -29.155285 0.002021 LBFGSLineSearch: 5 01:40:42 -29.155286 0.000267 LBFGSLineSearch: 6 01:40:42 -29.155286 0.000001 Minimization converged after 6 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:52 -29.329667 0.034877 LBFGSLineSearch: 1 01:40:54 -29.329930 0.009985 LBFGSLineSearch: 2 01:40:55 -29.329941 0.005928 LBFGSLineSearch: 3 01:40:55 -29.329958 0.002137 LBFGSLineSearch: 4 01:40:56 -29.329962 0.002141 LBFGSLineSearch: 5 01:40:56 -29.329962 0.000318 LBFGSLineSearch: 6 01:40:57 -29.329962 0.000001 Minimization converged after 6 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:06 -29.504936 0.034995 LBFGSLineSearch: 1 01:41:07 -29.505204 0.010131 LBFGSLineSearch: 2 01:41:08 -29.505215 0.006026 LBFGSLineSearch: 3 01:41:08 -29.505233 0.002174 LBFGSLineSearch: 4 01:41:09 -29.505237 0.002253 LBFGSLineSearch: 5 01:41:09 -29.505238 0.000395 LBFGSLineSearch: 6 01:41:10 -29.505238 0.000000 Minimization converged after 6 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:20 -29.680817 0.035116 LBFGSLineSearch: 1 01:41:21 -29.681089 0.010285 LBFGSLineSearch: 2 01:41:21 -29.681101 0.006127 LBFGSLineSearch: 3 01:41:22 -29.681120 0.002215 LBFGSLineSearch: 4 01:41:23 -29.681124 0.002340 LBFGSLineSearch: 5 01:41:24 -29.681125 0.000402 LBFGSLineSearch: 6 01:41:25 -29.681125 0.000001 Minimization converged after 6 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:37 -29.857322 0.035240 LBFGSLineSearch: 1 01:41:39 -29.857600 0.010445 LBFGSLineSearch: 2 01:41:41 -29.857612 0.006234 LBFGSLineSearch: 3 01:41:42 -29.857632 0.002256 LBFGSLineSearch: 4 01:41:43 -29.857636 0.002467 LBFGSLineSearch: 5 01:41:45 -29.857637 0.000458 LBFGSLineSearch: 6 01:41:46 -29.857637 0.000001 Minimization converged after 6 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:54 -30.034467 0.035366 LBFGSLineSearch: 1 01:41:55 -30.034750 0.010613 LBFGSLineSearch: 2 01:41:56 -30.034763 0.006346 LBFGSLineSearch: 3 01:41:57 -30.034783 0.002300 LBFGSLineSearch: 4 01:42:01 -30.034788 0.002605 LBFGSLineSearch: 5 01:42:07 -30.034789 0.000523 LBFGSLineSearch: 6 01:42:12 -30.034789 0.000001 Minimization converged after 6 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:23 -30.212265 0.035496 LBFGSLineSearch: 1 01:42:24 -30.212554 0.010788 LBFGSLineSearch: 2 01:42:26 -30.212567 0.006464 LBFGSLineSearch: 3 01:42:28 -30.212589 0.002344 LBFGSLineSearch: 4 01:42:29 -30.212593 0.002801 LBFGSLineSearch: 5 01:42:30 -30.212595 0.000707 LBFGSLineSearch: 6 01:42:34 -30.212595 0.000000 Minimization converged after 6 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:44 -30.390733 0.035628 LBFGSLineSearch: 1 01:42:45 -30.391028 0.010974 LBFGSLineSearch: 2 01:42:45 -30.391041 0.006588 LBFGSLineSearch: 3 01:42:46 -30.391064 0.002393 LBFGSLineSearch: 4 01:42:46 -30.391069 0.002922 LBFGSLineSearch: 5 01:42:47 -30.391071 0.000736 LBFGSLineSearch: 6 01:42:47 -30.391071 0.000000 Minimization converged after 6 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:00 -30.569887 0.035764 LBFGSLineSearch: 1 01:43:02 -30.570188 0.011168 LBFGSLineSearch: 2 01:43:03 -30.570202 0.006721 LBFGSLineSearch: 3 01:43:04 -30.570227 0.002441 LBFGSLineSearch: 4 01:43:04 -30.570231 0.002980 LBFGSLineSearch: 5 01:43:05 -30.570233 0.001100 LBFGSLineSearch: 6 01:43:06 -30.570233 0.000000 Minimization converged after 6 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:17 -30.749745 0.035903 LBFGSLineSearch: 1 01:43:17 -30.750053 0.011373 LBFGSLineSearch: 2 01:43:18 -30.750067 0.006856 LBFGSLineSearch: 3 01:43:18 -30.750093 0.002498 LBFGSLineSearch: 4 01:43:20 -30.750098 0.003198 LBFGSLineSearch: 5 01:43:20 -30.750100 0.000992 LBFGSLineSearch: 6 01:43:21 -30.750100 0.000000 Minimization converged after 6 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:32 -30.930325 0.036045 LBFGSLineSearch: 1 01:43:33 -30.930640 0.011589 LBFGSLineSearch: 2 01:43:33 -30.930655 0.007001 LBFGSLineSearch: 3 01:43:34 -30.930683 0.002558 LBFGSLineSearch: 4 01:43:34 -30.930688 0.003439 LBFGSLineSearch: 5 01:43:34 -30.930690 0.000999 LBFGSLineSearch: 6 01:43:35 -30.930690 0.000000 Minimization converged after 6 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:40 -31.111648 0.036192 LBFGSLineSearch: 1 01:43:45 -31.111969 0.011817 LBFGSLineSearch: 2 01:43:50 -31.111985 0.007154 LBFGSLineSearch: 3 01:43:53 -31.112015 0.002620 LBFGSLineSearch: 4 01:43:54 -31.112020 0.003615 LBFGSLineSearch: 5 01:43:55 -31.112022 0.001112 LBFGSLineSearch: 6 01:43:56 -31.112023 0.000001 Minimization converged after 6 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:03 -31.293733 0.036343 LBFGSLineSearch: 1 01:44:06 -31.294062 0.012057 LBFGSLineSearch: 2 01:44:08 -31.294079 0.007315 LBFGSLineSearch: 3 01:44:10 -31.294110 0.002686 LBFGSLineSearch: 4 01:44:11 -31.294116 0.003775 LBFGSLineSearch: 5 01:44:11 -31.294119 0.001183 LBFGSLineSearch: 6 01:44:12 -31.294119 0.000001 Minimization converged after 6 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:18 -31.476604 0.036498 LBFGSLineSearch: 1 01:44:20 -31.476941 0.012313 LBFGSLineSearch: 2 01:44:21 -31.476959 0.007488 LBFGSLineSearch: 3 01:44:22 -31.476992 0.002754 LBFGSLineSearch: 4 01:44:22 -31.476998 0.003846 LBFGSLineSearch: 5 01:44:23 -31.477001 0.001472 LBFGSLineSearch: 6 01:44:25 -31.477001 0.000001 Minimization converged after 6 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:34 -31.660285 0.036657 LBFGSLineSearch: 1 01:44:34 -31.660630 0.012585 LBFGSLineSearch: 2 01:44:35 -31.660649 0.007672 LBFGSLineSearch: 3 01:44:35 -31.660685 0.002829 LBFGSLineSearch: 4 01:44:36 -31.660691 0.003993 LBFGSLineSearch: 5 01:44:36 -31.660694 0.001678 LBFGSLineSearch: 6 01:44:36 -31.660695 0.000001 Minimization converged after 6 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:46 -31.844801 0.036822 LBFGSLineSearch: 1 01:44:48 -31.845155 0.012874 LBFGSLineSearch: 2 01:44:49 -31.845175 0.007869 LBFGSLineSearch: 3 01:44:49 -31.845214 0.002908 LBFGSLineSearch: 4 01:44:50 -31.845219 0.004026 LBFGSLineSearch: 5 01:44:50 -31.845224 0.000027 LBFGSLineSearch: 6 01:44:50 -31.845224 0.000000 Minimization converged after 6 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:59 -32.030182 0.036991 LBFGSLineSearch: 1 01:45:00 -32.030544 0.013184 LBFGSLineSearch: 2 01:45:01 -32.030565 0.008080 LBFGSLineSearch: 3 01:45:01 -32.030608 0.002994 LBFGSLineSearch: 4 01:45:01 -32.030613 0.004114 LBFGSLineSearch: 5 01:45:01 -32.030619 0.000034 LBFGSLineSearch: 6 01:45:01 -32.030619 0.000000 Minimization converged after 6 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:10 -32.216456 0.037167 LBFGSLineSearch: 1 01:45:11 -32.216829 0.013516 LBFGSLineSearch: 2 01:45:13 -32.216851 0.008307 LBFGSLineSearch: 3 01:45:15 -32.216897 0.003086 LBFGSLineSearch: 4 01:45:15 -32.216902 0.004246 LBFGSLineSearch: 5 01:45:17 -32.216909 0.000038 LBFGSLineSearch: 6 01:45:18 -32.216909 0.000000 Minimization converged after 6 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:28 -32.403658 0.037350 LBFGSLineSearch: 1 01:45:29 -32.404041 0.013872 LBFGSLineSearch: 2 01:45:29 -32.404064 0.008554 LBFGSLineSearch: 3 01:45:30 -32.404115 0.003026 LBFGSLineSearch: 4 01:45:30 -32.404117 0.003629 LBFGSLineSearch: 5 01:45:30 -32.404126 0.002493 LBFGSLineSearch: 6 01:45:30 -32.404128 0.000600 LBFGSLineSearch: 7 01:45:30 -32.404128 0.000000 Minimization converged after 7 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:38 -32.591823 0.037539 LBFGSLineSearch: 1 01:45:41 -32.592218 0.014258 LBFGSLineSearch: 2 01:45:44 -32.592243 0.008873 LBFGSLineSearch: 3 01:45:48 -32.592297 0.004663 LBFGSLineSearch: 4 01:45:50 -32.592299 0.003265 LBFGSLineSearch: 5 01:45:51 -32.592301 0.005271 LBFGSLineSearch: 6 01:45:53 -32.592312 0.001417 LBFGSLineSearch: 7 01:45:55 -32.592312 0.000003 Minimization converged after 7 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:03 -32.780993 0.037739 LBFGSLineSearch: 1 01:46:04 -32.781399 0.014674 LBFGSLineSearch: 2 01:46:05 -32.781427 0.009275 LBFGSLineSearch: 3 01:46:06 -32.781478 0.010327 LBFGSLineSearch: 4 01:46:07 -32.781488 0.003742 LBFGSLineSearch: 5 01:46:09 -32.781490 0.004063 LBFGSLineSearch: 6 01:46:12 -32.781503 0.000057 LBFGSLineSearch: 7 01:46:13 -32.781503 0.000016 LBFGSLineSearch: 8 01:46:14 -32.781503 0.000000 Minimization converged after 8 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:22 -32.971212 0.037942 LBFGSLineSearch: 1 01:46:24 -32.971631 0.015128 LBFGSLineSearch: 2 01:46:25 -32.971660 0.009713 LBFGSLineSearch: 3 01:46:28 -32.971705 0.014550 LBFGSLineSearch: 4 01:46:28 -32.971726 0.005961 LBFGSLineSearch: 5 01:46:28 -32.971730 0.003458 LBFGSLineSearch: 6 01:46:29 -32.971733 0.005028 LBFGSLineSearch: 7 01:46:29 -32.971743 0.004673 LBFGSLineSearch: 8 01:46:30 -32.971745 0.001240 LBFGSLineSearch: 9 01:46:30 -32.971745 0.000001 Minimization converged after 9 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:39 -33.162529 0.038157 LBFGSLineSearch: 1 01:46:41 -33.162963 0.015626 LBFGSLineSearch: 2 01:46:42 -33.162994 0.010186 LBFGSLineSearch: 3 01:46:43 -33.163032 0.016952 LBFGSLineSearch: 4 01:46:43 -33.163071 0.003707 LBFGSLineSearch: 5 01:46:44 -33.163086 0.002017 LBFGSLineSearch: 6 01:46:45 -33.163089 0.000050 LBFGSLineSearch: 7 01:46:46 -33.163089 0.000000 Minimization converged after 7 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:55 -33.355003 0.038383 LBFGSLineSearch: 1 01:46:56 -33.355452 0.016171 LBFGSLineSearch: 2 01:46:56 -33.355486 0.010713 LBFGSLineSearch: 3 01:46:56 -33.355512 0.013223 LBFGSLineSearch: 4 01:46:56 -33.355561 0.011246 LBFGSLineSearch: 5 01:46:57 -33.355572 0.005166 LBFGSLineSearch: 6 01:46:57 -33.355575 0.003710 LBFGSLineSearch: 7 01:46:57 -33.355578 0.006476 LBFGSLineSearch: 8 01:46:58 -33.355592 0.001325 LBFGSLineSearch: 9 01:46:58 -33.355593 0.000003 Minimization converged after 9 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:04 -33.548698 0.038624 LBFGSLineSearch: 1 01:47:07 -33.549163 0.016775 LBFGSLineSearch: 2 01:47:08 -33.549200 0.011296 LBFGSLineSearch: 3 01:47:08 -33.549227 0.015501 LBFGSLineSearch: 4 01:47:09 -33.549288 0.011277 LBFGSLineSearch: 5 01:47:09 -33.549299 0.004756 LBFGSLineSearch: 6 01:47:09 -33.549301 0.003901 LBFGSLineSearch: 7 01:47:09 -33.549305 0.006683 LBFGSLineSearch: 8 01:47:10 -33.549321 0.001962 LBFGSLineSearch: 9 01:47:10 -33.549322 0.000005 Minimization converged after 9 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:15 -33.743689 0.038879 LBFGSLineSearch: 1 01:47:17 -33.744173 0.017450 LBFGSLineSearch: 2 01:47:18 -33.744213 0.011949 LBFGSLineSearch: 3 01:47:18 -33.744239 0.018064 LBFGSLineSearch: 4 01:47:18 -33.744325 0.005884 LBFGSLineSearch: 5 01:47:19 -33.744328 0.004268 LBFGSLineSearch: 6 01:47:20 -33.744333 0.005918 LBFGSLineSearch: 7 01:47:21 -33.744351 0.002327 LBFGSLineSearch: 8 01:47:21 -33.744354 0.000009 Minimization converged after 8 steps. Pressure: -26.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:31 -33.940066 0.039151 LBFGSLineSearch: 1 01:47:31 -33.940570 0.018207 LBFGSLineSearch: 2 01:47:32 -33.940614 0.012685 LBFGSLineSearch: 3 01:47:32 -33.940639 0.019011 LBFGSLineSearch: 4 01:47:32 -33.940739 0.005343 LBFGSLineSearch: 5 01:47:33 -33.940747 0.004474 LBFGSLineSearch: 6 01:47:33 -33.940753 0.005341 LBFGSLineSearch: 7 01:47:34 -33.940770 0.004928 LBFGSLineSearch: 8 01:47:34 -33.940776 0.001923 LBFGSLineSearch: 9 01:47:34 -33.940777 0.000003 Minimization converged after 9 steps. Pressure: -27.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:40 -34.137926 0.039433 LBFGSLineSearch: 1 01:47:41 -34.138453 0.019062 LBFGSLineSearch: 2 01:47:43 -34.138502 0.013510 LBFGSLineSearch: 3 01:47:43 -34.138527 0.019256 LBFGSLineSearch: 4 01:47:44 -34.138634 0.007472 LBFGSLineSearch: 5 01:47:44 -34.138654 0.004685 LBFGSLineSearch: 6 01:47:45 -34.138671 0.006402 LBFGSLineSearch: 7 01:47:45 -34.138687 0.000084 LBFGSLineSearch: 8 01:47:46 -34.138687 0.000008 Minimization converged after 8 steps. Pressure: -27.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:53 -34.337377 0.039746 LBFGSLineSearch: 1 01:47:54 -34.337930 0.020044 LBFGSLineSearch: 2 01:47:54 -34.337985 0.014448 LBFGSLineSearch: 3 01:47:55 -34.338011 0.019603 LBFGSLineSearch: 4 01:47:55 -34.338157 0.004932 LBFGSLineSearch: 5 01:47:56 -34.338178 0.005172 LBFGSLineSearch: 6 01:47:56 -34.338195 0.000687 LBFGSLineSearch: 7 01:47:56 -34.338195 0.000010 LBFGSLineSearch: 8 01:47:57 -34.338195 0.000000 Minimization converged after 8 steps. Pressure: -28.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:04 -34.538541 0.040069 LBFGSLineSearch: 1 01:48:05 -34.539123 0.021153 LBFGSLineSearch: 2 01:48:06 -34.539186 0.015515 LBFGSLineSearch: 3 01:48:08 -34.539213 0.020060 LBFGSLineSearch: 4 01:48:08 -34.539381 0.005073 LBFGSLineSearch: 5 01:48:09 -34.539397 0.005335 LBFGSLineSearch: 6 01:48:09 -34.539422 0.000251 LBFGSLineSearch: 7 01:48:09 -34.539422 0.000003 Minimization converged after 7 steps. Pressure: -28.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:17 -34.741554 0.040428 LBFGSLineSearch: 1 01:48:18 -34.742169 0.022435 LBFGSLineSearch: 2 01:48:18 -34.742241 0.016750 LBFGSLineSearch: 3 01:48:19 -34.742271 0.020667 LBFGSLineSearch: 4 01:48:20 -34.742464 0.005189 LBFGSLineSearch: 5 01:48:21 -34.742475 0.005509 LBFGSLineSearch: 6 01:48:21 -34.742508 0.000384 LBFGSLineSearch: 7 01:48:23 -34.742508 0.000005 Minimization converged after 7 steps. Pressure: -29.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:31 -34.946575 0.040818 LBFGSLineSearch: 1 01:48:32 -34.947230 0.023932 LBFGSLineSearch: 2 01:48:32 -34.947313 0.018203 LBFGSLineSearch: 3 01:48:32 -34.947347 0.021443 LBFGSLineSearch: 4 01:48:32 -34.947570 0.005302 LBFGSLineSearch: 5 01:48:32 -34.947577 0.005132 LBFGSLineSearch: 6 01:48:33 -34.947605 0.005095 LBFGSLineSearch: 7 01:48:33 -34.947616 0.001808 LBFGSLineSearch: 8 01:48:33 -34.947618 0.000006 Minimization converged after 8 steps. Pressure: -29.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:40 -35.153802 0.041243 LBFGSLineSearch: 1 01:48:41 -35.154503 0.025726 LBFGSLineSearch: 2 01:48:43 -35.154601 0.019942 LBFGSLineSearch: 3 01:48:45 -35.154641 0.022430 LBFGSLineSearch: 4 01:48:46 -35.154902 0.005442 LBFGSLineSearch: 5 01:48:46 -35.154908 0.005511 LBFGSLineSearch: 6 01:48:47 -35.154954 0.001030 LBFGSLineSearch: 7 01:48:47 -35.154955 0.000016 LBFGSLineSearch: 8 01:48:48 -35.154955 0.000000 Minimization converged after 8 steps. Pressure: -30.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:54 -35.363488 0.041707 LBFGSLineSearch: 1 01:48:54 -35.364245 0.027911 LBFGSLineSearch: 2 01:48:55 -35.364363 0.022120 LBFGSLineSearch: 3 01:48:55 -35.364402 0.018677 LBFGSLineSearch: 4 01:48:55 -35.364482 0.033067 LBFGSLineSearch: 5 01:48:55 -35.364724 0.006346 LBFGSLineSearch: 6 01:48:56 -35.364731 0.005516 LBFGSLineSearch: 7 01:48:56 -35.364740 0.007842 LBFGSLineSearch: 8 01:48:57 -35.364779 0.006688 LBFGSLineSearch: 9 01:48:58 -35.364787 0.001382 LBFGSLineSearch: 10 01:48:58 -35.364787 0.000003 Minimization converged after 10 steps. Pressure: -30.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:05 -35.575981 0.042242 LBFGSLineSearch: 1 01:49:06 -35.576807 0.031091 LBFGSLineSearch: 2 01:49:06 -35.576940 0.023502 LBFGSLineSearch: 3 01:49:07 -35.577015 0.024708 LBFGSLineSearch: 4 01:49:07 -35.577297 0.015597 LBFGSLineSearch: 5 01:49:08 -35.577404 0.008826 LBFGSLineSearch: 6 01:49:08 -35.577424 0.005904 LBFGSLineSearch: 7 01:49:08 -35.577435 0.005603 LBFGSLineSearch: 8 01:49:09 -35.577471 0.005232 LBFGSLineSearch: 9 01:49:09 -35.577494 0.000094 LBFGSLineSearch: 10 01:49:09 -35.577494 0.000002 Minimization converged after 10 steps. Pressure: -31.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:17 -35.791811 0.042866 LBFGSLineSearch: 1 01:49:17 -35.792721 0.035316 LBFGSLineSearch: 2 01:49:18 -35.792830 0.029936 LBFGSLineSearch: 3 01:49:18 -35.793010 0.024828 LBFGSLineSearch: 4 01:49:19 -35.793563 0.007639 LBFGSLineSearch: 5 01:49:19 -35.793579 0.006961 LBFGSLineSearch: 6 01:49:19 -35.793594 0.007773 LBFGSLineSearch: 7 01:49:20 -35.793647 0.007788 LBFGSLineSearch: 8 01:49:20 -35.793684 0.000108 LBFGSLineSearch: 9 01:49:20 -35.793684 0.000007 Minimization converged after 9 steps. Pressure: -31.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:26 -36.011932 0.043657 LBFGSLineSearch: 1 01:49:26 -36.012951 0.040720 LBFGSLineSearch: 2 01:49:26 -36.013066 0.039227 LBFGSLineSearch: 3 01:49:27 -36.013238 0.034481 LBFGSLineSearch: 4 01:49:27 -36.013497 0.033920 LBFGSLineSearch: 5 01:49:28 -36.014409 0.009396 LBFGSLineSearch: 6 01:49:28 -36.014420 0.009294 LBFGSLineSearch: 7 01:49:28 -36.014441 0.013304 LBFGSLineSearch: 8 01:49:29 -36.014637 0.003536 LBFGSLineSearch: 9 01:49:29 -36.014641 0.000578 LBFGSLineSearch: 10 01:49:30 -36.014641 0.000012 LBFGSLineSearch: 11 01:49:30 -36.014641 0.000000 Minimization converged after 11 steps. Pressure: -32.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:39 -36.238958 0.044864 LBFGSLineSearch: 1 01:49:40 -36.240151 0.049239 LBFGSLineSearch: 2 01:49:40 -36.240425 0.051409 LBFGSLineSearch: 3 01:49:41 -36.240742 0.054125 LBFGSLineSearch: 4 01:49:41 -36.241405 0.049922 LBFGSLineSearch: 5 01:49:41 -36.257007 0.140249 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 5 steps. Final forces: [[ 2.71744981e-30 -2.71744981e-30 1.31557681e-30] [-3.62034613e-03 -2.73790488e-02 1.94113272e-18] [ 3.62034613e-03 2.73790488e-02 -1.94113272e-18] [ 2.73790488e-02 -3.62034613e-03 3.31599275e-19] [-2.73790488e-02 3.62034613e-03 -1.19896101e-18]] Final stress: [ 2.00427298e-01 2.00427298e-01 1.90869585e-01 -4.07478073e-17 2.02222263e-17 -8.37340557e-16] Pressure: -32.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:49 -36.504041 0.189655 LBFGSLineSearch: 1 01:49:49 -36.540579 0.322262 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 1 steps. Final forces: [[ 4.09856202e-30 -4.09856202e-30 2.02756172e-30] [ 2.63370819e-02 1.08972276e-01 -4.41514639e-18] [-2.63370819e-02 -1.08972276e-01 4.41514639e-18] [-1.08972276e-01 2.63370819e-02 -3.08730818e-18] [ 1.08972276e-01 -2.63370819e-02 9.03218202e-18]] Final stress: [ 1.91499968e-01 1.91499968e-01 1.83253542e-01 1.72553196e-16 8.73768742e-17 -8.18831650e-16] Pressure: -33.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:59 -36.797194 0.373584 LBFGSLineSearch: 1 01:50:00 -36.846012 0.609659 Failed to get energy or crystal structure at pressure -33.0 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')