Model name? MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Runtime arguments (literal dictonary)? No runtime arguments given Initial parameters from query or test_generator (literal list of dicts)? [ { "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "instance-id": 1, "prototype-label": { "source-value": "A3B7_hP20_186_c_b2c" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 8.22721444366173, "source-unit": "angstrom", "si-unit": "m", "si-value": 8.22721444366173e-10 }, "parameter-names": { "source-value": [ "c/a", "z1", "x2", "z2", "x3", "z3", "x4", "z4" ] }, "parameter-values": { "source-value": [ 0.5899195026154012, 0.41013272636875264, 0.18220241173279123, 0.15643563123900095, 0.8720172126779625, 0.11225291582266728, 0.5454246381412384, 0.40950708378267153 ] }, "library-prototype-label": { "source-value": "A7B3_hP20_186_b2c_c-001" }, "cell-cauchy-stress": { "source-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], "source-unit": "eV/angstrom^3", "si-unit": "kg / m s^2", "si-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] }, "temperature": { "source-value": 0.0, "source-unit": "K", "si-unit": "K", "si-value": 0.0 }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_301947847048_000" ] ] }, "coordinates-file": { "source-value": "instance-1.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-1.poscar" }, "meta": { "uuid": "TE_468360230576_003-and-MO_072689718616_002-1753137225-tr", "path": "tr/TE_468360230576_003-and-MO_072689718616_002-1753137225-tr", "type": "tr", "_id": "TE_468360230576_003-and-MO_072689718616_002-1753137225-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "short-id": "TE_468360230576_003", "kimid-prefix": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe", "kimid-typecode": "te", "kimid-number": "468360230576", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe", "type": "te", "kimnum": "468360230576", "version": 3, "shortcode": "TE_468360230576", "kimcode": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "path": "te/EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "approved": true, "_id": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "makeable": true, "runner": true, "driver": { "extended-id": "EquilibriumCrystalStructure__TD_457028483760_003", "short-id": "TD_457028483760_003", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": 3, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_003", "path": "td/EquilibriumCrystalStructure__TD_457028483760_003", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_003", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8" ], "doi": "10.25950/866c7cfa", "domain": "openkim.org", "executables": [ "runner", "test_template/runner" ], "funding": [ { "award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/" } ], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": [ "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" ], "publication-year": "2025", "simulator-name": "ase", "source-citations": [ { "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_003a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012" }, { "abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_003b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023" }, { "abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_003c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023" } ], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003", "created_on": "2025-04-22 16:17:53.660578" }, "dependencies": [], "title": "Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A3B7_hP20_186_c_b2c v003", "test-driver": "EquilibriumCrystalStructure__TD_457028483760_003", "species": [ "C", "Fe" ], "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883" ], "description": "Computes the equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A3B7_hP20_186_c_b2c at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used:\na (angstrom): 7.381, c/a: 0.60928059, z1: 0.88950387, x2: 0.18622834, z2: 0.68382584, x3: 0.54203935, z3: 0.8963373, x4: 0.12643743, z4: 0.10491075, obtained from OpenKIM Reference Data item RD_301947847048_000", "disclaimer": "Computer generated", "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "kim-api-version": "2.3", "publication-year": "2025", "executables": [ "runner" ], "domain": "openkim.org", "matching-models": [ "standard-models" ], "created_on": "2025-07-21 22:27:27.908516" }, "subject": { "extended-id": "MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002", "short-id": "MO_072689718616_002", "kimid-prefix": "MEAM_LAMMPS_KimJungLee_2010_FeNbC", "kimid-typecode": "mo", "kimid-number": "072689718616", "kimid-version": "002", "kimid-version-as-integer": 2, "name": "MEAM_LAMMPS_KimJungLee_2010_FeNbC", "type": "mo", "kimnum": "072689718616", "version": 2, "shortcode": "MO_072689718616", "kimcode": "MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002", "path": "mo/MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002", "approved": true, "_id": "MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_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": "http://cmse.postech.ac.kr/home_2nnmeam", "contributor-id": "f2115067-5058-4475-9520-c0aa04c4a6df", "description": "Interatomic potentials for Fe-Nb-C systems has been developed based on the previously developed MEAM potentials for lower order systems. According to the paper (Kim et al, Journal of Materials Research, 25(7), 2010), the potentials reproduce various fundamental physical properties (structural properties, elastic properties, thermal properties, and surface properties) in generally good agreement with higher-level calculations or experimental information.", "developer": [ "5a167265-87e3-44e4-870e-759fac0c70d7", "59cc80e4-a52a-48c1-90e0-292f4f6782fe", "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e" ], "doi": "10.25950/36c8c978", "domain": "openkim.org", "executables": [], "kim-api-version": "2.2", "maintainer-id": "f2115067-5058-4475-9520-c0aa04c4a6df", "model-driver": "MEAM_LAMMPS__MD_249792265679_002", "potential-type": "meam", "publication-year": "2023", "source-citations": [ { "author": "Kim, Hyun-Kyu and Jung, Woo-Sang and Lee, Byeong-Joo", "doi": "10.1557/JMR.2010.0182", "journal": "Journal of Materials Research", "number": "7", "pages": "1288--1297", "publisher": "Cambridge University Press", "recordkey": "MO_072689718616_002a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Modified embedded-atom method interatomic potentials for the {N}b-{C}, {N}b-{N}, {F}e-{N}b-{C}, and {F}e-{N}b-{N} systems", "volume": "25", "year": "2010" } ], "species": [ "Fe", "Nb", "C" ], "title": "MEAM Potential for the Fe-Nb-C system developed by Kim and Lee (2010) v002", "created_on": "2023-05-09 18:55:54.484150" }, "test": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "model": "MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002", "domain": "openkim.org", "test-result-id": "TE_468360230576_003-and-MO_072689718616_002-1753137225-tr", "created_on": "2025-07-21 23:13:23.766217", "dependencies": [] }, "created_on": "2025-07-21 23:13:23.766217", "inserted_on": "2025-07-21 23:18:24.590517", "latest": true } ] NOTE: The configuration you provided has a maximum force component 1.126254973959906e-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 23:51:02 -155.297465 0.044393 LBFGSLineSearch: 1 23:51:04 -155.298292 0.012337 LBFGSLineSearch: 2 23:51:05 -155.298305 0.005612 LBFGSLineSearch: 3 23:51:06 -155.298315 0.005232 LBFGSLineSearch: 4 23:51:06 -155.298322 0.005214 LBFGSLineSearch: 5 23:51:07 -155.298324 0.004175 LBFGSLineSearch: 6 23:51:07 -155.298325 0.002659 LBFGSLineSearch: 7 23:51:08 -155.298329 0.002506 LBFGSLineSearch: 8 23:51:09 -155.298330 0.002591 LBFGSLineSearch: 9 23:51:10 -155.298332 0.002366 LBFGSLineSearch: 10 23:51:11 -155.298334 0.000710 LBFGSLineSearch: 11 23:51:11 -155.298334 0.000697 LBFGSLineSearch: 12 23:51:12 -155.298334 0.000110 LBFGSLineSearch: 13 23:51:15 -155.298334 0.000021 LBFGSLineSearch: 14 23:51:16 -155.298334 0.000006 Minimization converged after 14 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:51:31 -155.189819 0.005426 LBFGSLineSearch: 1 23:51:32 -155.189831 0.001515 LBFGSLineSearch: 2 23:51:33 -155.189831 0.000680 LBFGSLineSearch: 3 23:51:34 -155.189831 0.000632 LBFGSLineSearch: 4 23:51:34 -155.189831 0.000632 LBFGSLineSearch: 5 23:51:36 -155.189831 0.000508 LBFGSLineSearch: 6 23:51:36 -155.189831 0.000342 LBFGSLineSearch: 7 23:51:37 -155.189831 0.000442 LBFGSLineSearch: 8 23:51:38 -155.189831 0.000313 LBFGSLineSearch: 9 23:51:39 -155.189831 0.000377 LBFGSLineSearch: 10 23:51:39 -155.189832 0.000083 LBFGSLineSearch: 11 23:51:40 -155.189832 0.000068 LBFGSLineSearch: 12 23:51:40 -155.189832 0.000014 LBFGSLineSearch: 13 23:51:40 -155.189832 0.000001 Minimization converged after 13 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:51:57 -155.068056 0.006089 LBFGSLineSearch: 1 23:51:58 -155.068071 0.001688 LBFGSLineSearch: 2 23:51:58 -155.068071 0.000761 LBFGSLineSearch: 3 23:51:58 -155.068072 0.000708 LBFGSLineSearch: 4 23:51:59 -155.068072 0.000708 LBFGSLineSearch: 5 23:52:00 -155.068072 0.000569 LBFGSLineSearch: 6 23:52:00 -155.068072 0.000404 LBFGSLineSearch: 7 23:52:01 -155.068072 0.000586 LBFGSLineSearch: 8 23:52:01 -155.068072 0.000399 LBFGSLineSearch: 9 23:52:04 -155.068072 0.000197 LBFGSLineSearch: 10 23:52:05 -155.068072 0.000085 LBFGSLineSearch: 11 23:52:05 -155.068072 0.000077 LBFGSLineSearch: 12 23:52:06 -155.068072 0.000014 LBFGSLineSearch: 13 23:52:07 -155.068072 0.000001 Minimization converged after 13 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:52:26 -154.931420 0.006833 LBFGSLineSearch: 1 23:52:28 -154.931439 0.001885 LBFGSLineSearch: 2 23:52:28 -154.931439 0.000853 LBFGSLineSearch: 3 23:52:30 -154.931440 0.000794 LBFGSLineSearch: 4 23:52:30 -154.931440 0.000793 LBFGSLineSearch: 5 23:52:31 -154.931440 0.000637 LBFGSLineSearch: 6 23:52:31 -154.931440 0.000472 LBFGSLineSearch: 7 23:52:32 -154.931440 0.000672 LBFGSLineSearch: 8 23:52:33 -154.931440 0.000435 LBFGSLineSearch: 9 23:52:33 -154.931440 0.000234 LBFGSLineSearch: 10 23:52:34 -154.931440 0.000109 LBFGSLineSearch: 11 23:52:35 -154.931440 0.000097 LBFGSLineSearch: 12 23:52:37 -154.931440 0.000050 LBFGSLineSearch: 13 23:52:37 -154.931440 0.000012 LBFGSLineSearch: 14 23:52:38 -154.931440 0.000001 Minimization converged after 14 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:52:56 -154.778099 0.007667 LBFGSLineSearch: 1 23:52:57 -154.778124 0.002113 LBFGSLineSearch: 2 23:52:58 -154.778124 0.000957 LBFGSLineSearch: 3 23:52:58 -154.778124 0.000890 LBFGSLineSearch: 4 23:52:59 -154.778124 0.000889 LBFGSLineSearch: 5 23:53:00 -154.778125 0.000714 LBFGSLineSearch: 6 23:53:02 -154.778125 0.000549 LBFGSLineSearch: 7 23:53:03 -154.778125 0.000741 LBFGSLineSearch: 8 23:53:04 -154.778125 0.000480 LBFGSLineSearch: 9 23:53:06 -154.778125 0.000262 LBFGSLineSearch: 10 23:53:07 -154.778125 0.000125 LBFGSLineSearch: 11 23:53:09 -154.778125 0.000104 LBFGSLineSearch: 12 23:53:12 -154.778125 0.000045 LBFGSLineSearch: 13 23:53:14 -154.778125 0.000013 LBFGSLineSearch: 14 23:53:15 -154.778125 0.000002 Minimization converged after 14 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:53:29 -154.606063 0.008603 LBFGSLineSearch: 1 23:53:31 -154.606094 0.002377 LBFGSLineSearch: 2 23:53:34 -154.606094 0.001076 LBFGSLineSearch: 3 23:53:35 -154.606095 0.000997 LBFGSLineSearch: 4 23:53:36 -154.606095 0.000995 LBFGSLineSearch: 5 23:53:38 -154.606095 0.000800 LBFGSLineSearch: 6 23:53:39 -154.606095 0.000634 LBFGSLineSearch: 7 23:53:42 -154.606095 0.000809 LBFGSLineSearch: 8 23:53:42 -154.606095 0.000533 LBFGSLineSearch: 9 23:53:45 -154.606095 0.000323 LBFGSLineSearch: 10 23:53:45 -154.606095 0.000143 LBFGSLineSearch: 11 23:53:46 -154.606095 0.000114 LBFGSLineSearch: 12 23:53:46 -154.606096 0.000083 LBFGSLineSearch: 13 23:53:48 -154.606096 0.000022 LBFGSLineSearch: 14 23:53:49 -154.606096 0.000011 LBFGSLineSearch: 15 23:53:50 -154.606096 0.000001 Minimization converged after 15 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:54:04 -154.413035 0.009653 LBFGSLineSearch: 1 23:54:04 -154.413074 0.002653 LBFGSLineSearch: 2 23:54:05 -154.413075 0.001201 LBFGSLineSearch: 3 23:54:05 -154.413075 0.001117 LBFGSLineSearch: 4 23:54:06 -154.413076 0.001115 LBFGSLineSearch: 5 23:54:07 -154.413076 0.000896 LBFGSLineSearch: 6 23:54:07 -154.413076 0.000572 LBFGSLineSearch: 7 23:54:07 -154.413076 0.000534 LBFGSLineSearch: 8 23:54:07 -154.413076 0.000589 LBFGSLineSearch: 9 23:54:08 -154.413076 0.000238 LBFGSLineSearch: 10 23:54:08 -154.413076 0.000135 LBFGSLineSearch: 11 23:54:09 -154.413076 0.000132 LBFGSLineSearch: 12 23:54:09 -154.413076 0.000097 LBFGSLineSearch: 13 23:54:10 -154.413076 0.000017 LBFGSLineSearch: 14 23:54:10 -154.413076 0.000005 Minimization converged after 14 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:54:30 -154.196465 0.010831 LBFGSLineSearch: 1 23:54:31 -154.196514 0.002972 LBFGSLineSearch: 2 23:54:32 -154.196514 0.001339 LBFGSLineSearch: 3 23:54:33 -154.196515 0.001250 LBFGSLineSearch: 4 23:54:33 -154.196515 0.001250 LBFGSLineSearch: 5 23:54:34 -154.196516 0.001005 LBFGSLineSearch: 6 23:54:35 -154.196516 0.000639 LBFGSLineSearch: 7 23:54:36 -154.196516 0.000598 LBFGSLineSearch: 8 23:54:37 -154.196516 0.000640 LBFGSLineSearch: 9 23:54:37 -154.196516 0.000383 LBFGSLineSearch: 10 23:54:38 -154.196516 0.000190 LBFGSLineSearch: 11 23:54:38 -154.196516 0.000126 LBFGSLineSearch: 12 23:54:39 -154.196516 0.000126 LBFGSLineSearch: 13 23:54:39 -154.196516 0.000017 LBFGSLineSearch: 14 23:54:39 -154.196516 0.000012 LBFGSLineSearch: 15 23:54:40 -154.196516 0.000001 Minimization converged after 15 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:54:53 -153.953493 0.012151 LBFGSLineSearch: 1 23:54:54 -153.953554 0.003334 LBFGSLineSearch: 2 23:54:56 -153.953555 0.001505 LBFGSLineSearch: 3 23:54:56 -153.953556 0.001400 LBFGSLineSearch: 4 23:54:57 -153.953557 0.001398 LBFGSLineSearch: 5 23:54:57 -153.953557 0.001124 LBFGSLineSearch: 6 23:55:00 -153.953557 0.000717 LBFGSLineSearch: 7 23:55:03 -153.953557 0.000677 LBFGSLineSearch: 8 23:55:05 -153.953557 0.000698 LBFGSLineSearch: 9 23:55:07 -153.953557 0.000632 LBFGSLineSearch: 10 23:55:08 -153.953557 0.000188 LBFGSLineSearch: 11 23:55:09 -153.953557 0.000167 LBFGSLineSearch: 12 23:55:11 -153.953557 0.000109 LBFGSLineSearch: 13 23:55:13 -153.953557 0.000021 LBFGSLineSearch: 14 23:55:15 -153.953557 0.000006 Minimization converged after 14 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:55:36 -153.680918 0.013637 LBFGSLineSearch: 1 23:55:39 -153.680994 0.003745 LBFGSLineSearch: 2 23:55:41 -153.680996 0.001682 LBFGSLineSearch: 3 23:55:43 -153.680997 0.001565 LBFGSLineSearch: 4 23:55:44 -153.680997 0.001565 LBFGSLineSearch: 5 23:55:45 -153.680997 0.001259 LBFGSLineSearch: 6 23:55:46 -153.680998 0.000803 LBFGSLineSearch: 7 23:55:47 -153.680998 0.000760 LBFGSLineSearch: 8 23:55:48 -153.680998 0.000783 LBFGSLineSearch: 9 23:55:48 -153.680998 0.000708 LBFGSLineSearch: 10 23:55:49 -153.680998 0.000209 LBFGSLineSearch: 11 23:55:50 -153.680998 0.000167 LBFGSLineSearch: 12 23:55:51 -153.680998 0.000163 LBFGSLineSearch: 13 23:55:51 -153.680998 0.000025 LBFGSLineSearch: 14 23:55:52 -153.680998 0.000017 LBFGSLineSearch: 15 23:55:53 -153.680998 0.000001 Minimization converged after 15 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:56:10 -153.375152 0.015292 LBFGSLineSearch: 1 23:56:13 -153.375248 0.004182 LBFGSLineSearch: 2 23:56:14 -153.375250 0.001883 LBFGSLineSearch: 3 23:56:15 -153.375251 0.001752 LBFGSLineSearch: 4 23:56:16 -153.375252 0.001750 LBFGSLineSearch: 5 23:56:17 -153.375252 0.001408 LBFGSLineSearch: 6 23:56:18 -153.375252 0.000899 LBFGSLineSearch: 7 23:56:21 -153.375253 0.000850 LBFGSLineSearch: 8 23:56:22 -153.375253 0.000874 LBFGSLineSearch: 9 23:56:24 -153.375253 0.000788 LBFGSLineSearch: 10 23:56:26 -153.375253 0.000232 LBFGSLineSearch: 11 23:56:28 -153.375253 0.000171 LBFGSLineSearch: 12 23:56:29 -153.375253 0.000193 LBFGSLineSearch: 13 23:56:31 -153.375253 0.000053 LBFGSLineSearch: 14 23:56:32 -153.375253 0.000021 LBFGSLineSearch: 15 23:56:33 -153.375253 0.000010 Minimization converged after 15 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:56:51 -153.032179 0.017158 LBFGSLineSearch: 1 23:56:52 -153.032301 0.004724 LBFGSLineSearch: 2 23:56:53 -153.032303 0.002114 LBFGSLineSearch: 3 23:56:54 -153.032304 0.001959 LBFGSLineSearch: 4 23:56:57 -153.032305 0.001960 LBFGSLineSearch: 5 23:56:59 -153.032305 0.001579 LBFGSLineSearch: 6 23:57:00 -153.032305 0.001000 LBFGSLineSearch: 7 23:57:01 -153.032306 0.000951 LBFGSLineSearch: 8 23:57:02 -153.032306 0.000977 LBFGSLineSearch: 9 23:57:03 -153.032306 0.000881 LBFGSLineSearch: 10 23:57:06 -153.032307 0.000256 LBFGSLineSearch: 11 23:57:08 -153.032307 0.000192 LBFGSLineSearch: 12 23:57:09 -153.032307 0.000215 LBFGSLineSearch: 13 23:57:10 -153.032307 0.000087 LBFGSLineSearch: 14 23:57:11 -153.032307 0.000021 LBFGSLineSearch: 15 23:57:13 -153.032307 0.000002 Minimization converged after 15 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:57:32 -152.647505 0.019241 LBFGSLineSearch: 1 23:57:34 -152.647657 0.005246 LBFGSLineSearch: 2 23:57:35 -152.647660 0.002354 LBFGSLineSearch: 3 23:57:35 -152.647661 0.002190 LBFGSLineSearch: 4 23:57:36 -152.647663 0.002187 LBFGSLineSearch: 5 23:57:37 -152.647663 0.001761 LBFGSLineSearch: 6 23:57:37 -152.647663 0.001123 LBFGSLineSearch: 7 23:57:39 -152.647664 0.001065 LBFGSLineSearch: 8 23:57:40 -152.647664 0.001093 LBFGSLineSearch: 9 23:57:42 -152.647664 0.000982 LBFGSLineSearch: 10 23:57:43 -152.647665 0.000287 LBFGSLineSearch: 11 23:57:45 -152.647665 0.000220 LBFGSLineSearch: 12 23:57:50 -152.647665 0.000231 LBFGSLineSearch: 13 23:57:53 -152.647665 0.000144 LBFGSLineSearch: 14 23:57:57 -152.647665 0.000025 LBFGSLineSearch: 15 23:58:01 -152.647665 0.000017 LBFGSLineSearch: 16 23:58:05 -152.647665 0.000001 Minimization converged after 16 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:58:24 -152.216098 0.021578 LBFGSLineSearch: 1 23:58:24 -152.216289 0.005863 LBFGSLineSearch: 2 23:58:25 -152.216292 0.002628 LBFGSLineSearch: 3 23:58:25 -152.216294 0.002447 LBFGSLineSearch: 4 23:58:26 -152.216295 0.002443 LBFGSLineSearch: 5 23:58:27 -152.216296 0.001968 LBFGSLineSearch: 6 23:58:28 -152.216296 0.001258 LBFGSLineSearch: 7 23:58:29 -152.216297 0.001191 LBFGSLineSearch: 8 23:58:29 -152.216297 0.001224 LBFGSLineSearch: 9 23:58:30 -152.216297 0.001097 LBFGSLineSearch: 10 23:58:30 -152.216298 0.000321 LBFGSLineSearch: 11 23:58:31 -152.216298 0.000330 LBFGSLineSearch: 12 23:58:32 -152.216298 0.000157 LBFGSLineSearch: 13 23:58:33 -152.216298 0.000056 LBFGSLineSearch: 14 23:58:35 -152.216298 0.000025 LBFGSLineSearch: 15 23:58:35 -152.216298 0.000002 Minimization converged after 15 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:58:49 -151.732330 0.024199 LBFGSLineSearch: 1 23:58:50 -151.732569 0.006558 LBFGSLineSearch: 2 23:58:51 -151.732573 0.002933 LBFGSLineSearch: 3 23:58:53 -151.732576 0.002732 LBFGSLineSearch: 4 23:58:55 -151.732577 0.002727 LBFGSLineSearch: 5 23:58:56 -151.732578 0.002198 LBFGSLineSearch: 6 23:58:57 -151.732578 0.001406 LBFGSLineSearch: 7 23:58:58 -151.732579 0.001332 LBFGSLineSearch: 8 23:58:59 -151.732580 0.001368 LBFGSLineSearch: 9 23:58:59 -151.732580 0.001223 LBFGSLineSearch: 10 23:59:00 -151.732581 0.000356 LBFGSLineSearch: 11 23:59:00 -151.732581 0.000369 LBFGSLineSearch: 12 23:59:01 -151.732581 0.000051 LBFGSLineSearch: 13 23:59:01 -151.732581 0.000007 Minimization converged after 13 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:59:19 -151.189908 0.027135 LBFGSLineSearch: 1 23:59:21 -151.190207 0.007254 LBFGSLineSearch: 2 23:59:21 -151.190212 0.003265 LBFGSLineSearch: 3 23:59:22 -151.190215 0.003059 LBFGSLineSearch: 4 23:59:23 -151.190218 0.003039 LBFGSLineSearch: 5 23:59:24 -151.190218 0.002446 LBFGSLineSearch: 6 23:59:28 -151.190219 0.001586 LBFGSLineSearch: 7 23:59:30 -151.190220 0.001491 LBFGSLineSearch: 8 23:59:32 -151.190220 0.001532 LBFGSLineSearch: 9 23:59:36 -151.190221 0.001363 LBFGSLineSearch: 10 23:59:40 -151.190222 0.000396 LBFGSLineSearch: 11 23:59:41 -151.190222 0.000417 LBFGSLineSearch: 12 23:59:43 -151.190222 0.000057 LBFGSLineSearch: 13 23:59:45 -151.190222 0.000008 Minimization converged after 13 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:00:03 -150.581797 0.030423 LBFGSLineSearch: 1 00:00:05 -150.582172 0.008101 LBFGSLineSearch: 2 00:00:05 -150.582178 0.003640 LBFGSLineSearch: 3 00:00:05 -150.582182 0.003412 LBFGSLineSearch: 4 00:00:06 -150.582185 0.003389 LBFGSLineSearch: 5 00:00:10 -150.582186 0.002728 LBFGSLineSearch: 6 00:00:15 -150.582186 0.001771 LBFGSLineSearch: 7 00:00:20 -150.582188 0.001665 LBFGSLineSearch: 8 00:00:25 -150.582188 0.001710 LBFGSLineSearch: 9 00:00:29 -150.582189 0.001517 LBFGSLineSearch: 10 00:00:32 -150.582190 0.000439 LBFGSLineSearch: 11 00:00:35 -150.582190 0.000466 LBFGSLineSearch: 12 00:00:37 -150.582190 0.000063 LBFGSLineSearch: 13 00:00:39 -150.582190 0.000009 Minimization converged after 13 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:00:58 -149.900138 0.034104 LBFGSLineSearch: 1 00:00:59 -149.900608 0.009041 LBFGSLineSearch: 2 00:00:59 -149.900615 0.004054 LBFGSLineSearch: 3 00:01:00 -149.900620 0.003804 LBFGSLineSearch: 4 00:01:00 -149.900624 0.003776 LBFGSLineSearch: 5 00:01:01 -149.900625 0.003041 LBFGSLineSearch: 6 00:01:02 -149.900625 0.001978 LBFGSLineSearch: 7 00:01:03 -149.900627 0.001860 LBFGSLineSearch: 8 00:01:03 -149.900628 0.001908 LBFGSLineSearch: 9 00:01:03 -149.900629 0.001686 LBFGSLineSearch: 10 00:01:04 -149.900630 0.000485 LBFGSLineSearch: 11 00:01:04 -149.900630 0.000520 LBFGSLineSearch: 12 00:01:04 -149.900630 0.000070 LBFGSLineSearch: 13 00:01:05 -149.900630 0.000010 LBFGSLineSearch: 14 00:01:06 -149.900630 0.000004 Minimization converged after 14 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:01:26 -149.136156 0.038224 LBFGSLineSearch: 1 00:01:29 -149.136743 0.010231 LBFGSLineSearch: 2 00:01:33 -149.136752 0.004519 LBFGSLineSearch: 3 00:01:35 -149.136759 0.004217 LBFGSLineSearch: 4 00:01:36 -149.136763 0.004211 LBFGSLineSearch: 5 00:01:37 -149.136764 0.003402 LBFGSLineSearch: 6 00:01:38 -149.136765 0.002178 LBFGSLineSearch: 7 00:01:40 -149.136767 0.002073 LBFGSLineSearch: 8 00:01:41 -149.136768 0.002122 LBFGSLineSearch: 9 00:01:43 -149.136769 0.001872 LBFGSLineSearch: 10 00:01:44 -149.136771 0.000536 LBFGSLineSearch: 11 00:01:45 -149.136771 0.000574 LBFGSLineSearch: 12 00:01:45 -149.136771 0.000077 LBFGSLineSearch: 13 00:01:45 -149.136771 0.000012 LBFGSLineSearch: 14 00:01:46 -149.136771 0.000004 Minimization converged after 14 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:02:01 -148.280056 0.042836 LBFGSLineSearch: 1 00:02:03 -148.280789 0.011413 LBFGSLineSearch: 2 00:02:03 -148.280800 0.005025 LBFGSLineSearch: 3 00:02:04 -148.280809 0.004692 LBFGSLineSearch: 4 00:02:05 -148.280814 0.004685 LBFGSLineSearch: 5 00:02:07 -148.280816 0.003787 LBFGSLineSearch: 6 00:02:09 -148.280817 0.002427 LBFGSLineSearch: 7 00:02:11 -148.280820 0.002312 LBFGSLineSearch: 8 00:02:13 -148.280821 0.002364 LBFGSLineSearch: 9 00:02:14 -148.280822 0.002076 LBFGSLineSearch: 10 00:02:16 -148.280824 0.000591 LBFGSLineSearch: 11 00:02:16 -148.280824 0.000639 LBFGSLineSearch: 12 00:02:18 -148.280824 0.000085 LBFGSLineSearch: 13 00:02:21 -148.280824 0.000015 LBFGSLineSearch: 14 00:02:23 -148.280824 0.000004 Minimization converged after 14 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:02:44 -147.320915 0.047996 LBFGSLineSearch: 1 00:02:45 -147.321830 0.012722 LBFGSLineSearch: 2 00:02:45 -147.321844 0.005581 LBFGSLineSearch: 3 00:02:46 -147.321854 0.005215 LBFGSLineSearch: 4 00:02:46 -147.321860 0.005206 LBFGSLineSearch: 5 00:02:46 -147.321862 0.004212 LBFGSLineSearch: 6 00:02:46 -147.321864 0.002702 LBFGSLineSearch: 7 00:02:48 -147.321867 0.002577 LBFGSLineSearch: 8 00:02:50 -147.321868 0.002632 LBFGSLineSearch: 9 00:02:52 -147.321870 0.002298 LBFGSLineSearch: 10 00:02:52 -147.321873 0.000650 LBFGSLineSearch: 11 00:02:53 -147.321873 0.000711 LBFGSLineSearch: 12 00:02:55 -147.321873 0.000093 LBFGSLineSearch: 13 00:02:56 -147.321873 0.000017 LBFGSLineSearch: 14 00:02:57 -147.321873 0.000005 Minimization converged after 14 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:03:17 -146.246557 0.053766 LBFGSLineSearch: 1 00:03:17 -146.247697 0.014172 LBFGSLineSearch: 2 00:03:18 -146.247714 0.006192 LBFGSLineSearch: 3 00:03:18 -146.247727 0.005791 LBFGSLineSearch: 4 00:03:18 -146.247735 0.005780 LBFGSLineSearch: 5 00:03:19 -146.247738 0.004680 LBFGSLineSearch: 6 00:03:19 -146.247739 0.003005 LBFGSLineSearch: 7 00:03:19 -146.247743 0.002871 LBFGSLineSearch: 8 00:03:19 -146.247745 0.002977 LBFGSLineSearch: 9 00:03:20 -146.247749 0.001762 LBFGSLineSearch: 10 00:03:20 -146.247750 0.000827 LBFGSLineSearch: 11 00:03:20 -146.247750 0.000564 LBFGSLineSearch: 12 00:03:21 -146.247750 0.000574 LBFGSLineSearch: 13 00:03:21 -146.247750 0.000076 LBFGSLineSearch: 14 00:03:22 -146.247750 0.000013 LBFGSLineSearch: 15 00:03:22 -146.247750 0.000004 Minimization converged after 15 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:03:43 -145.043423 0.060217 LBFGSLineSearch: 1 00:03:44 -145.044842 0.015759 LBFGSLineSearch: 2 00:03:45 -145.044863 0.006865 LBFGSLineSearch: 3 00:03:45 -145.044879 0.006424 LBFGSLineSearch: 4 00:03:46 -145.044888 0.006409 LBFGSLineSearch: 5 00:03:46 -145.044892 0.005194 LBFGSLineSearch: 6 00:03:47 -145.044894 0.003342 LBFGSLineSearch: 7 00:03:47 -145.044899 0.003194 LBFGSLineSearch: 8 00:03:49 -145.044901 0.003306 LBFGSLineSearch: 9 00:03:50 -145.044906 0.001892 LBFGSLineSearch: 10 00:03:52 -145.044907 0.000886 LBFGSLineSearch: 11 00:03:54 -145.044907 0.000612 LBFGSLineSearch: 12 00:03:58 -145.044907 0.000629 LBFGSLineSearch: 13 00:04:02 -145.044907 0.000083 LBFGSLineSearch: 14 00:04:05 -145.044907 0.000009 Minimization converged after 14 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:04:20 -143.696420 0.067427 LBFGSLineSearch: 1 00:04:25 -143.698185 0.017526 LBFGSLineSearch: 2 00:04:29 -143.698211 0.007616 LBFGSLineSearch: 3 00:04:32 -143.698231 0.007118 LBFGSLineSearch: 4 00:04:36 -143.698242 0.007093 LBFGSLineSearch: 5 00:04:39 -143.698246 0.005753 LBFGSLineSearch: 6 00:04:42 -143.698249 0.003713 LBFGSLineSearch: 7 00:04:46 -143.698255 0.003554 LBFGSLineSearch: 8 00:04:48 -143.698258 0.003672 LBFGSLineSearch: 9 00:04:49 -143.698264 0.002011 LBFGSLineSearch: 10 00:04:50 -143.698265 0.000942 LBFGSLineSearch: 11 00:04:51 -143.698265 0.000660 LBFGSLineSearch: 12 00:04:52 -143.698265 0.000691 LBFGSLineSearch: 13 00:04:54 -143.698265 0.000092 LBFGSLineSearch: 14 00:04:56 -143.698265 0.000007 Minimization converged after 14 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:05:14 -142.188772 0.075477 LBFGSLineSearch: 1 00:05:16 -142.190963 0.019470 LBFGSLineSearch: 2 00:05:16 -142.190995 0.008408 LBFGSLineSearch: 3 00:05:17 -142.191019 0.007875 LBFGSLineSearch: 4 00:05:20 -142.191033 0.007847 LBFGSLineSearch: 5 00:05:24 -142.191038 0.006372 LBFGSLineSearch: 6 00:05:26 -142.191041 0.004115 LBFGSLineSearch: 7 00:05:28 -142.191049 0.003947 LBFGSLineSearch: 8 00:05:30 -142.191052 0.004064 LBFGSLineSearch: 9 00:05:32 -142.191059 0.002171 LBFGSLineSearch: 10 00:05:32 -142.191061 0.001003 LBFGSLineSearch: 11 00:05:33 -142.191061 0.000708 LBFGSLineSearch: 12 00:05:33 -142.191061 0.000756 LBFGSLineSearch: 13 00:05:34 -142.191061 0.000101 LBFGSLineSearch: 14 00:05:34 -142.191061 0.000007 Minimization converged after 14 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:05:47 -140.501838 0.084463 LBFGSLineSearch: 1 00:05:48 -140.504554 0.021609 LBFGSLineSearch: 2 00:05:48 -140.504594 0.009267 LBFGSLineSearch: 3 00:05:49 -140.504623 0.008698 LBFGSLineSearch: 4 00:05:52 -140.504640 0.008667 LBFGSLineSearch: 5 00:05:54 -140.504646 0.007049 LBFGSLineSearch: 6 00:05:55 -140.504650 0.004555 LBFGSLineSearch: 7 00:05:58 -140.504659 0.004379 LBFGSLineSearch: 8 00:06:02 -140.504663 0.004489 LBFGSLineSearch: 9 00:06:06 -140.504672 0.002337 LBFGSLineSearch: 10 00:06:08 -140.504674 0.001063 LBFGSLineSearch: 11 00:06:09 -140.504674 0.000762 LBFGSLineSearch: 12 00:06:11 -140.504674 0.000829 LBFGSLineSearch: 13 00:06:13 -140.504674 0.000109 LBFGSLineSearch: 14 00:06:14 -140.504674 0.000007 Minimization converged after 14 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:06:29 -138.614934 0.094488 LBFGSLineSearch: 1 00:06:36 -138.618296 0.023957 LBFGSLineSearch: 2 00:06:40 -138.618345 0.010201 LBFGSLineSearch: 3 00:06:42 -138.618380 0.009595 LBFGSLineSearch: 4 00:06:45 -138.618401 0.009558 LBFGSLineSearch: 5 00:06:47 -138.618408 0.007786 LBFGSLineSearch: 6 00:06:50 -138.618413 0.005036 LBFGSLineSearch: 7 00:06:53 -138.618424 0.004853 LBFGSLineSearch: 8 00:06:56 -138.618429 0.004949 LBFGSLineSearch: 9 00:06:59 -138.618440 0.002489 LBFGSLineSearch: 10 00:07:02 -138.618441 0.001118 LBFGSLineSearch: 11 00:07:05 -138.618442 0.000850 LBFGSLineSearch: 12 00:07:08 -138.618442 0.000914 LBFGSLineSearch: 13 00:07:11 -138.618442 0.000117 LBFGSLineSearch: 14 00:07:13 -138.618442 0.000008 Minimization converged after 14 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:07:26 -136.505131 0.105666 LBFGSLineSearch: 1 00:07:31 -136.509285 0.026526 LBFGSLineSearch: 2 00:07:34 -136.509345 0.011214 LBFGSLineSearch: 3 00:07:38 -136.509387 0.010567 LBFGSLineSearch: 4 00:07:42 -136.509413 0.010522 LBFGSLineSearch: 5 00:07:46 -136.509421 0.008586 LBFGSLineSearch: 6 00:07:49 -136.509427 0.005560 LBFGSLineSearch: 7 00:07:50 -136.509440 0.005372 LBFGSLineSearch: 8 00:07:53 -136.509446 0.005443 LBFGSLineSearch: 9 00:07:54 -136.509459 0.002611 LBFGSLineSearch: 10 00:07:55 -136.509461 0.001195 LBFGSLineSearch: 11 00:07:56 -136.509461 0.000945 LBFGSLineSearch: 12 00:07:57 -136.509462 0.001016 LBFGSLineSearch: 13 00:07:58 -136.509462 0.000126 LBFGSLineSearch: 14 00:07:59 -136.509462 0.000008 Minimization converged after 14 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:08:14 -134.147038 0.118122 LBFGSLineSearch: 1 00:08:17 -134.152161 0.029330 LBFGSLineSearch: 2 00:08:20 -134.152234 0.012307 LBFGSLineSearch: 3 00:08:22 -134.152286 0.011620 LBFGSLineSearch: 4 00:08:24 -134.152316 0.011564 LBFGSLineSearch: 5 00:08:24 -134.152326 0.009452 LBFGSLineSearch: 6 00:08:27 -134.152333 0.006131 LBFGSLineSearch: 7 00:08:29 -134.152349 0.005939 LBFGSLineSearch: 8 00:08:30 -134.152357 0.005969 LBFGSLineSearch: 9 00:08:32 -134.152372 0.002702 LBFGSLineSearch: 10 00:08:34 -134.152374 0.001283 LBFGSLineSearch: 11 00:08:37 -134.152375 0.001026 LBFGSLineSearch: 12 00:08:40 -134.152375 0.001103 LBFGSLineSearch: 13 00:08:44 -134.152375 0.000137 LBFGSLineSearch: 14 00:08:48 -134.152375 0.000008 Minimization converged after 14 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:09:05 -131.512578 0.131991 LBFGSLineSearch: 1 00:09:06 -131.518881 0.032384 LBFGSLineSearch: 2 00:09:07 -131.518971 0.013479 LBFGSLineSearch: 3 00:09:07 -131.519032 0.012756 LBFGSLineSearch: 4 00:09:07 -131.519069 0.012684 LBFGSLineSearch: 5 00:09:09 -131.519081 0.010388 LBFGSLineSearch: 6 00:09:10 -131.519089 0.006749 LBFGSLineSearch: 7 00:09:10 -131.519108 0.006558 LBFGSLineSearch: 8 00:09:12 -131.519118 0.006522 LBFGSLineSearch: 9 00:09:13 -131.519136 0.002768 LBFGSLineSearch: 10 00:09:13 -131.519138 0.001370 LBFGSLineSearch: 11 00:09:14 -131.519139 0.001105 LBFGSLineSearch: 12 00:09:15 -131.519139 0.001183 LBFGSLineSearch: 13 00:09:17 -131.519139 0.000150 LBFGSLineSearch: 14 00:09:19 -131.519139 0.000007 Minimization converged after 14 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:09:33 -128.570734 0.147421 LBFGSLineSearch: 1 00:09:34 -128.578474 0.035700 LBFGSLineSearch: 2 00:09:38 -128.578582 0.014732 LBFGSLineSearch: 3 00:09:39 -128.578656 0.013980 LBFGSLineSearch: 4 00:09:40 -128.578700 0.013887 LBFGSLineSearch: 5 00:09:41 -128.578714 0.011398 LBFGSLineSearch: 6 00:09:42 -128.578723 0.007418 LBFGSLineSearch: 7 00:09:43 -128.578746 0.007229 LBFGSLineSearch: 8 00:09:43 -128.578758 0.007182 LBFGSLineSearch: 9 00:09:43 -128.578780 0.002804 LBFGSLineSearch: 10 00:09:44 -128.578782 0.001455 LBFGSLineSearch: 11 00:09:44 -128.578782 0.001182 LBFGSLineSearch: 12 00:09:45 -128.578783 0.001254 LBFGSLineSearch: 13 00:09:45 -128.578783 0.000164 LBFGSLineSearch: 14 00:09:46 -128.578783 0.000007 Minimization converged after 14 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:10:02 -125.287295 0.164575 LBFGSLineSearch: 1 00:10:03 -125.296775 0.039289 LBFGSLineSearch: 2 00:10:04 -125.296906 0.016065 LBFGSLineSearch: 3 00:10:05 -125.296994 0.015295 LBFGSLineSearch: 4 00:10:05 -125.297047 0.015174 LBFGSLineSearch: 5 00:10:07 -125.297063 0.012483 LBFGSLineSearch: 6 00:10:08 -125.297075 0.008140 LBFGSLineSearch: 7 00:10:09 -125.297101 0.007956 LBFGSLineSearch: 8 00:10:09 -125.297117 0.008072 LBFGSLineSearch: 9 00:10:09 -125.297142 0.002806 LBFGSLineSearch: 10 00:10:09 -125.297144 0.001534 LBFGSLineSearch: 11 00:10:10 -125.297145 0.001254 LBFGSLineSearch: 12 00:10:10 -125.297145 0.001312 LBFGSLineSearch: 13 00:10:13 -125.297145 0.000178 LBFGSLineSearch: 14 00:10:15 -125.297145 0.000006 Minimization converged after 14 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:10:32 -121.624575 0.183629 LBFGSLineSearch: 1 00:10:35 -121.636158 0.043161 LBFGSLineSearch: 2 00:10:36 -121.636316 0.017479 LBFGSLineSearch: 3 00:10:37 -121.636421 0.016705 LBFGSLineSearch: 4 00:10:39 -121.636483 0.016547 LBFGSLineSearch: 5 00:10:40 -121.636502 0.013646 LBFGSLineSearch: 6 00:10:41 -121.636516 0.008918 LBFGSLineSearch: 7 00:10:43 -121.636547 0.008741 LBFGSLineSearch: 8 00:10:44 -121.636567 0.009057 LBFGSLineSearch: 9 00:10:44 -121.636595 0.002773 LBFGSLineSearch: 10 00:10:44 -121.636598 0.001603 LBFGSLineSearch: 11 00:10:44 -121.636598 0.001316 LBFGSLineSearch: 12 00:10:45 -121.636599 0.001337 LBFGSLineSearch: 13 00:10:45 -121.636599 0.000748 LBFGSLineSearch: 14 00:10:46 -121.636599 0.000273 LBFGSLineSearch: 15 00:10:46 -121.636599 0.000098 LBFGSLineSearch: 16 00:10:46 -121.636599 0.000068 LBFGSLineSearch: 17 00:10:47 -121.636599 0.000002 Minimization converged after 17 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:11:02 -117.541121 0.204775 LBFGSLineSearch: 1 00:11:05 -117.555236 0.047326 LBFGSLineSearch: 2 00:11:06 -117.555425 0.018977 LBFGSLineSearch: 3 00:11:07 -117.555549 0.018216 LBFGSLineSearch: 4 00:11:08 -117.555623 0.018009 LBFGSLineSearch: 5 00:11:10 -117.555645 0.014893 LBFGSLineSearch: 6 00:11:12 -117.555661 0.009757 LBFGSLineSearch: 7 00:11:15 -117.555698 0.009585 LBFGSLineSearch: 8 00:11:18 -117.555722 0.010132 LBFGSLineSearch: 9 00:11:21 -117.555755 0.002708 LBFGSLineSearch: 10 00:11:24 -117.555757 0.001658 LBFGSLineSearch: 11 00:11:28 -117.555758 0.001363 LBFGSLineSearch: 12 00:11:30 -117.555758 0.001369 LBFGSLineSearch: 13 00:11:32 -117.555758 0.000754 LBFGSLineSearch: 14 00:11:32 -117.555758 0.000274 LBFGSLineSearch: 15 00:11:33 -117.555758 0.000097 LBFGSLineSearch: 16 00:11:33 -117.555758 0.000065 LBFGSLineSearch: 17 00:11:34 -117.555758 0.000002 Minimization converged after 17 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:11:48 -112.991402 0.228218 LBFGSLineSearch: 1 00:11:49 -113.008554 0.051779 LBFGSLineSearch: 2 00:11:50 -113.008779 0.020547 LBFGSLineSearch: 3 00:11:54 -113.008925 0.019836 LBFGSLineSearch: 4 00:11:55 -113.009013 0.019560 LBFGSLineSearch: 5 00:11:56 -113.009039 0.016222 LBFGSLineSearch: 6 00:11:59 -113.009058 0.010660 LBFGSLineSearch: 7 00:12:00 -113.009100 0.010489 LBFGSLineSearch: 8 00:12:02 -113.009131 0.011294 LBFGSLineSearch: 9 00:12:03 -113.009167 0.002617 LBFGSLineSearch: 10 00:12:04 -113.009169 0.001691 LBFGSLineSearch: 11 00:12:06 -113.009170 0.001384 LBFGSLineSearch: 12 00:12:07 -113.009170 0.001376 LBFGSLineSearch: 13 00:12:08 -113.009171 0.000747 LBFGSLineSearch: 14 00:12:10 -113.009171 0.000272 LBFGSLineSearch: 15 00:12:11 -113.009171 0.000096 LBFGSLineSearch: 16 00:12:11 -113.009171 0.000059 LBFGSLineSearch: 17 00:12:13 -113.009171 0.000001 Minimization converged after 17 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:12:28 -107.925484 0.254185 LBFGSLineSearch: 1 00:12:29 -107.946265 0.056527 LBFGSLineSearch: 2 00:12:30 -107.946534 0.022194 LBFGSLineSearch: 3 00:12:31 -107.946705 0.021572 LBFGSLineSearch: 4 00:12:33 -107.946808 0.021202 LBFGSLineSearch: 5 00:12:34 -107.946837 0.017638 LBFGSLineSearch: 6 00:12:36 -107.946860 0.011632 LBFGSLineSearch: 7 00:12:37 -107.946909 0.011452 LBFGSLineSearch: 8 00:12:40 -107.946947 0.012525 LBFGSLineSearch: 9 00:12:41 -107.946987 0.002507 LBFGSLineSearch: 10 00:12:44 -107.946989 0.001695 LBFGSLineSearch: 11 00:12:46 -107.946990 0.001371 LBFGSLineSearch: 12 00:12:47 -107.946990 0.001352 LBFGSLineSearch: 13 00:12:50 -107.946991 0.000728 LBFGSLineSearch: 14 00:12:51 -107.946991 0.000269 LBFGSLineSearch: 15 00:12:51 -107.946991 0.000098 LBFGSLineSearch: 16 00:12:52 -107.946991 0.000011 LBFGSLineSearch: 17 00:12:52 -107.946991 0.000000 Minimization converged after 17 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:13:36 -102.288689 0.282915 LBFGSLineSearch: 1 00:13:37 -102.313790 0.061565 LBFGSLineSearch: 2 00:13:38 -102.314108 0.023914 LBFGSLineSearch: 3 00:13:38 -102.314309 0.023433 LBFGSLineSearch: 4 00:13:39 -102.314429 0.022937 LBFGSLineSearch: 5 00:13:40 -102.314462 0.019144 LBFGSLineSearch: 6 00:13:41 -102.314489 0.012680 LBFGSLineSearch: 7 00:13:44 -102.314546 0.012473 LBFGSLineSearch: 8 00:13:51 -102.314594 0.013805 LBFGSLineSearch: 9 00:13:54 -102.314636 0.002414 LBFGSLineSearch: 10 00:13:56 -102.314638 0.001659 LBFGSLineSearch: 11 00:13:56 -102.314639 0.001310 LBFGSLineSearch: 12 00:13:57 -102.314639 0.001291 LBFGSLineSearch: 13 00:14:00 -102.314639 0.000698 LBFGSLineSearch: 14 00:14:02 -102.314639 0.000263 LBFGSLineSearch: 15 00:14:03 -102.314639 0.000094 LBFGSLineSearch: 16 00:14:04 -102.314639 0.000008 Minimization converged after 16 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:14:23 -96.021231 0.314676 LBFGSLineSearch: 1 00:14:24 -96.051456 0.066879 LBFGSLineSearch: 2 00:14:25 -96.051830 0.025702 LBFGSLineSearch: 3 00:14:25 -96.052065 0.025433 LBFGSLineSearch: 4 00:14:26 -96.052205 0.024766 LBFGSLineSearch: 5 00:14:26 -96.052242 0.020744 LBFGSLineSearch: 6 00:14:27 -96.052274 0.013815 LBFGSLineSearch: 7 00:14:28 -96.052340 0.013553 LBFGSLineSearch: 8 00:14:28 -96.052399 0.015111 LBFGSLineSearch: 9 00:14:29 -96.052444 0.002277 LBFGSLineSearch: 10 00:14:29 -96.052445 0.001573 LBFGSLineSearch: 11 00:14:29 -96.052446 0.001188 LBFGSLineSearch: 12 00:14:29 -96.052446 0.001188 LBFGSLineSearch: 13 00:14:29 -96.052446 0.000655 LBFGSLineSearch: 14 00:14:29 -96.052446 0.000256 LBFGSLineSearch: 15 00:14:30 -96.052446 0.000087 LBFGSLineSearch: 16 00:14:30 -96.052446 0.000007 Minimization converged after 16 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:14:48 -89.057848 0.349735 LBFGSLineSearch: 1 00:14:50 -89.094123 0.072454 LBFGSLineSearch: 2 00:14:51 -89.094562 0.027908 LBFGSLineSearch: 3 00:14:51 -89.094836 0.027596 LBFGSLineSearch: 4 00:14:52 -89.094997 0.026700 LBFGSLineSearch: 5 00:14:53 -89.095039 0.022449 LBFGSLineSearch: 6 00:14:54 -89.095076 0.015046 LBFGSLineSearch: 7 00:14:57 -89.095152 0.014678 LBFGSLineSearch: 8 00:14:57 -89.095225 0.016442 LBFGSLineSearch: 9 00:14:58 -89.095271 0.002125 LBFGSLineSearch: 10 00:14:59 -89.095272 0.001417 LBFGSLineSearch: 11 00:15:00 -89.095273 0.000982 LBFGSLineSearch: 12 00:15:02 -89.095273 0.001027 LBFGSLineSearch: 13 00:15:04 -89.095273 0.000595 LBFGSLineSearch: 14 00:15:07 -89.095273 0.000209 LBFGSLineSearch: 15 00:15:09 -89.095273 0.000064 LBFGSLineSearch: 16 00:15:10 -89.095273 0.000005 Minimization converged after 16 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:15:25 -81.327400 0.388397 LBFGSLineSearch: 1 00:15:26 -81.370793 0.078252 LBFGSLineSearch: 2 00:15:28 -81.371305 0.030294 LBFGSLineSearch: 3 00:15:29 -81.371623 0.029947 LBFGSLineSearch: 4 00:15:30 -81.371809 0.028747 LBFGSLineSearch: 5 00:15:31 -81.371856 0.024271 LBFGSLineSearch: 6 00:15:31 -81.371899 0.016389 LBFGSLineSearch: 7 00:15:32 -81.371988 0.015855 LBFGSLineSearch: 8 00:15:33 -81.372075 0.017842 LBFGSLineSearch: 9 00:15:33 -81.372113 0.007920 LBFGSLineSearch: 10 00:15:34 -81.372124 0.001180 LBFGSLineSearch: 11 00:15:34 -81.372124 0.000856 LBFGSLineSearch: 12 00:15:35 -81.372124 0.000627 LBFGSLineSearch: 13 00:15:36 -81.372124 0.000263 LBFGSLineSearch: 14 00:15:36 -81.372124 0.000066 LBFGSLineSearch: 15 00:15:37 -81.372124 0.000006 Minimization converged after 15 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:15:57 -72.752475 0.430984 LBFGSLineSearch: 1 00:15:58 -72.804215 0.084298 LBFGSLineSearch: 2 00:15:58 -72.804809 0.032849 LBFGSLineSearch: 3 00:15:58 -72.805179 0.032605 LBFGSLineSearch: 4 00:15:58 -72.805393 0.031001 LBFGSLineSearch: 5 00:16:00 -72.805445 0.026301 LBFGSLineSearch: 6 00:16:02 -72.805495 0.017921 LBFGSLineSearch: 7 00:16:03 -72.805600 0.017090 LBFGSLineSearch: 8 00:16:04 -72.805702 0.019255 LBFGSLineSearch: 9 00:16:04 -72.805743 0.008052 LBFGSLineSearch: 10 00:16:04 -72.805753 0.000841 LBFGSLineSearch: 11 00:16:05 -72.805753 0.000498 LBFGSLineSearch: 12 00:16:05 -72.805753 0.000397 LBFGSLineSearch: 13 00:16:06 -72.805753 0.000152 LBFGSLineSearch: 14 00:16:07 -72.805753 0.000047 LBFGSLineSearch: 15 00:16:07 -72.805753 0.000007 Minimization converged after 15 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:16:26 -63.248979 0.477840 LBFGSLineSearch: 1 00:16:27 -63.310451 0.090465 LBFGSLineSearch: 2 00:16:27 -63.311135 0.035558 LBFGSLineSearch: 3 00:16:28 -63.311565 0.035338 LBFGSLineSearch: 4 00:16:28 -63.311810 0.033211 LBFGSLineSearch: 5 00:16:28 -63.311866 0.028288 LBFGSLineSearch: 6 00:16:29 -63.311925 0.019396 LBFGSLineSearch: 7 00:16:30 -63.312046 0.018290 LBFGSLineSearch: 8 00:16:30 -63.312163 0.020566 LBFGSLineSearch: 9 00:16:31 -63.312206 0.008230 LBFGSLineSearch: 10 00:16:31 -63.312214 0.000759 LBFGSLineSearch: 11 00:16:31 -63.312214 0.000295 LBFGSLineSearch: 12 00:16:31 -63.312214 0.000202 LBFGSLineSearch: 13 00:16:32 -63.312214 0.000019 LBFGSLineSearch: 14 00:16:32 -63.312214 0.000009 Minimization converged after 14 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:16:48 -52.725593 0.529335 LBFGSLineSearch: 1 00:16:49 -52.798347 0.096644 LBFGSLineSearch: 2 00:16:50 -52.799129 0.038408 LBFGSLineSearch: 3 00:16:50 -52.799629 0.038498 LBFGSLineSearch: 4 00:16:51 -52.799906 0.035721 LBFGSLineSearch: 5 00:16:52 -52.799969 0.030609 LBFGSLineSearch: 6 00:16:53 -52.800023 0.025103 LBFGSLineSearch: 7 00:16:53 -52.800104 0.026494 LBFGSLineSearch: 8 00:16:54 -52.800287 0.018251 LBFGSLineSearch: 9 00:16:54 -52.800361 0.008528 LBFGSLineSearch: 10 00:16:54 -52.800367 0.001450 LBFGSLineSearch: 11 00:16:55 -52.800367 0.001006 LBFGSLineSearch: 12 00:16:56 -52.800367 0.000528 LBFGSLineSearch: 13 00:16:56 -52.800367 0.000186 LBFGSLineSearch: 14 00:16:57 -52.800367 0.000117 LBFGSLineSearch: 15 00:16:58 -52.800367 0.000007 Minimization converged after 15 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:17:15 -41.083343 0.585854 LBFGSLineSearch: 1 00:17:16 -41.169187 0.102812 LBFGSLineSearch: 2 00:17:18 -41.170077 0.041423 LBFGSLineSearch: 3 00:17:18 -41.170659 0.042088 LBFGSLineSearch: 4 00:17:19 -41.170973 0.038475 LBFGSLineSearch: 5 00:17:19 -41.171061 0.028401 LBFGSLineSearch: 6 00:17:19 -41.171184 0.022232 LBFGSLineSearch: 7 00:17:20 -41.171388 0.021363 LBFGSLineSearch: 8 00:17:20 -41.171494 0.006295 LBFGSLineSearch: 9 00:17:20 -41.171499 0.003104 LBFGSLineSearch: 10 00:17:21 -41.171499 0.001658 LBFGSLineSearch: 11 00:17:21 -41.171500 0.000400 LBFGSLineSearch: 12 00:17:21 -41.171500 0.000043 LBFGSLineSearch: 13 00:17:21 -41.171500 0.000016 LBFGSLineSearch: 14 00:17:22 -41.171500 0.000000 Minimization converged after 14 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:17:40 -28.215253 0.647812 LBFGSLineSearch: 1 00:17:42 -28.316195 0.108963 LBFGSLineSearch: 2 00:17:43 -28.317202 0.044590 LBFGSLineSearch: 3 00:17:45 -28.317882 0.046108 LBFGSLineSearch: 4 00:17:47 -28.318234 0.041449 LBFGSLineSearch: 5 00:17:50 -28.318335 0.030537 LBFGSLineSearch: 6 00:17:51 -28.318479 0.024533 LBFGSLineSearch: 7 00:17:52 -28.318736 0.020764 LBFGSLineSearch: 8 00:17:52 -28.318815 0.010461 LBFGSLineSearch: 9 00:17:52 -28.318833 0.004728 LBFGSLineSearch: 10 00:17:53 -28.318836 0.002813 LBFGSLineSearch: 11 00:17:53 -28.318837 0.001087 LBFGSLineSearch: 12 00:17:54 -28.318837 0.000236 LBFGSLineSearch: 13 00:17:55 -28.318837 0.000073 LBFGSLineSearch: 14 00:17:56 -28.318837 0.000008 Minimization converged after 14 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:18:15 -14.005721 0.715657 LBFGSLineSearch: 1 00:18:17 -14.124007 0.114879 LBFGSLineSearch: 2 00:18:18 -14.125139 0.047888 LBFGSLineSearch: 3 00:18:18 -14.125936 0.050624 LBFGSLineSearch: 4 00:18:19 -14.126326 0.044715 LBFGSLineSearch: 5 00:18:19 -14.126443 0.032914 LBFGSLineSearch: 6 00:18:20 -14.126614 0.027012 LBFGSLineSearch: 7 00:18:20 -14.126932 0.019400 LBFGSLineSearch: 8 00:18:21 -14.127000 0.008888 LBFGSLineSearch: 9 00:18:21 -14.127012 0.006493 LBFGSLineSearch: 10 00:18:21 -14.127017 0.004202 LBFGSLineSearch: 11 00:18:22 -14.127019 0.001828 LBFGSLineSearch: 12 00:18:22 -14.127019 0.000233 LBFGSLineSearch: 13 00:18:23 -14.127020 0.000044 LBFGSLineSearch: 14 00:18:23 -14.127020 0.000004 Minimization converged after 14 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:18:36 1.669984 0.789851 LBFGSLineSearch: 1 00:18:37 1.531865 0.120556 LBFGSLineSearch: 2 00:18:37 1.530596 0.053881 LBFGSLineSearch: 3 00:18:38 1.529655 0.055752 LBFGSLineSearch: 4 00:18:39 1.529229 0.048362 LBFGSLineSearch: 5 00:18:40 1.529093 0.035653 LBFGSLineSearch: 6 00:18:40 1.528887 0.029654 LBFGSLineSearch: 7 00:18:40 1.528502 0.016989 LBFGSLineSearch: 8 00:18:41 1.528452 0.011825 LBFGSLineSearch: 9 00:18:43 1.528439 0.008192 LBFGSLineSearch: 10 00:18:45 1.528431 0.004100 LBFGSLineSearch: 11 00:18:46 1.528427 0.002013 LBFGSLineSearch: 12 00:18:47 1.528427 0.000422 LBFGSLineSearch: 13 00:18:50 1.528427 0.000159 LBFGSLineSearch: 14 00:18:50 1.528427 0.000045 LBFGSLineSearch: 15 00:18:51 1.528427 0.000002 Minimization converged after 15 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:19:03 18.946294 0.870894 LBFGSLineSearch: 1 00:19:03 18.785548 0.125781 LBFGSLineSearch: 2 00:19:04 18.784132 0.060978 LBFGSLineSearch: 3 00:19:04 18.783016 0.061461 LBFGSLineSearch: 4 00:19:04 18.782559 0.052451 LBFGSLineSearch: 5 00:19:06 18.782398 0.038850 LBFGSLineSearch: 6 00:19:10 18.782147 0.032261 LBFGSLineSearch: 7 00:19:12 18.781698 0.017733 LBFGSLineSearch: 8 00:19:15 18.781663 0.014870 LBFGSLineSearch: 9 00:19:15 18.781638 0.007383 LBFGSLineSearch: 10 00:19:15 18.781628 0.004809 LBFGSLineSearch: 11 00:19:16 18.781625 0.001306 LBFGSLineSearch: 12 00:19:17 18.781625 0.000313 LBFGSLineSearch: 13 00:19:17 18.781625 0.000123 LBFGSLineSearch: 14 00:19:20 18.781625 0.000028 LBFGSLineSearch: 15 00:19:21 18.781625 0.000005 Minimization converged after 15 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:19:40 37.967828 0.959311 LBFGSLineSearch: 1 00:19:41 37.781359 0.130485 LBFGSLineSearch: 2 00:19:41 37.779780 0.068785 LBFGSLineSearch: 3 00:19:42 37.778448 0.067695 LBFGSLineSearch: 4 00:19:42 37.777970 0.057065 LBFGSLineSearch: 5 00:19:43 37.777779 0.042572 LBFGSLineSearch: 6 00:19:44 37.777466 0.034537 LBFGSLineSearch: 7 00:19:45 37.776972 0.025441 LBFGSLineSearch: 8 00:19:46 37.776902 0.014899 LBFGSLineSearch: 9 00:19:46 37.776882 0.006522 LBFGSLineSearch: 10 00:19:47 37.776877 0.000742 LBFGSLineSearch: 11 00:19:47 37.776877 0.000247 LBFGSLineSearch: 12 00:19:48 37.776877 0.000036 LBFGSLineSearch: 13 00:19:49 37.776877 0.000004 Minimization converged after 13 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:20:03 58.889981 1.055656 LBFGSLineSearch: 1 00:20:04 58.717044 0.490079 LBFGSLineSearch: 2 00:20:05 58.672620 0.077961 LBFGSLineSearch: 3 00:20:07 58.671275 0.091211 LBFGSLineSearch: 4 00:20:09 58.670522 0.053752 LBFGSLineSearch: 5 00:20:10 58.670353 0.057825 LBFGSLineSearch: 6 00:20:12 58.670119 0.052808 LBFGSLineSearch: 7 00:20:14 58.669543 0.025267 LBFGSLineSearch: 8 00:20:14 58.669378 0.018546 LBFGSLineSearch: 9 00:20:15 58.669288 0.016742 LBFGSLineSearch: 10 00:20:16 58.669258 0.014997 LBFGSLineSearch: 11 00:20:17 58.669239 0.005881 LBFGSLineSearch: 12 00:20:18 58.669237 0.001145 LBFGSLineSearch: 13 00:20:19 58.669237 0.000217 LBFGSLineSearch: 14 00:20:21 58.669237 0.000068 LBFGSLineSearch: 15 00:20:22 58.669237 0.000018 LBFGSLineSearch: 16 00:20:25 58.669237 0.000004 Minimization converged after 16 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:20:41 81.879506 1.160514 LBFGSLineSearch: 1 00:20:42 81.674383 0.511235 LBFGSLineSearch: 2 00:20:43 81.629013 0.087167 LBFGSLineSearch: 3 00:20:45 81.627579 0.103389 LBFGSLineSearch: 4 00:20:45 81.626618 0.057722 LBFGSLineSearch: 5 00:20:46 81.626402 0.063587 LBFGSLineSearch: 6 00:20:48 81.626127 0.058719 LBFGSLineSearch: 7 00:20:50 81.625435 0.025213 LBFGSLineSearch: 8 00:20:50 81.625211 0.022995 LBFGSLineSearch: 9 00:20:51 81.625108 0.018930 LBFGSLineSearch: 10 00:20:52 81.625086 0.008108 LBFGSLineSearch: 11 00:20:53 81.625081 0.000410 LBFGSLineSearch: 12 00:20:54 81.625081 0.000062 LBFGSLineSearch: 13 00:20:55 81.625081 0.000026 LBFGSLineSearch: 14 00:20:57 81.625081 0.000000 Minimization converged after 14 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:21:10 107.115090 1.274500 LBFGSLineSearch: 1 00:21:11 106.872706 0.529311 LBFGSLineSearch: 2 00:21:11 106.827263 0.096651 LBFGSLineSearch: 3 00:21:14 106.825724 0.115975 LBFGSLineSearch: 4 00:21:15 106.824522 0.062167 LBFGSLineSearch: 5 00:21:16 106.824253 0.069921 LBFGSLineSearch: 6 00:21:17 106.823923 0.064890 LBFGSLineSearch: 7 00:21:19 106.823103 0.026506 LBFGSLineSearch: 8 00:21:22 106.822838 0.032997 LBFGSLineSearch: 9 00:21:23 106.822706 0.014573 LBFGSLineSearch: 10 00:21:23 106.822688 0.004017 LBFGSLineSearch: 11 00:21:24 106.822687 0.000278 LBFGSLineSearch: 12 00:21:25 106.822687 0.000039 LBFGSLineSearch: 13 00:21:26 106.822687 0.000017 LBFGSLineSearch: 14 00:21:27 106.822687 0.000000 Minimization converged after 14 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:21:45 134.787930 1.398262 LBFGSLineSearch: 1 00:21:45 134.502645 0.543252 LBFGSLineSearch: 2 00:21:47 134.458135 0.106102 LBFGSLineSearch: 3 00:21:47 134.456773 0.080871 LBFGSLineSearch: 4 00:21:48 134.454987 0.067096 LBFGSLineSearch: 5 00:21:48 134.454682 0.073564 LBFGSLineSearch: 6 00:21:49 134.454278 0.069313 LBFGSLineSearch: 7 00:21:51 134.453335 0.033719 LBFGSLineSearch: 8 00:21:52 134.452997 0.040094 LBFGSLineSearch: 9 00:21:53 134.452825 0.011260 LBFGSLineSearch: 10 00:21:54 134.452812 0.002027 LBFGSLineSearch: 11 00:21:54 134.452811 0.000272 LBFGSLineSearch: 12 00:21:55 134.452811 0.000037 LBFGSLineSearch: 13 00:21:55 134.452811 0.000013 LBFGSLineSearch: 14 00:21:56 134.452811 0.000000 Minimization converged after 14 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:22:08 165.102323 1.532476 LBFGSLineSearch: 1 00:22:09 164.767935 0.551822 LBFGSLineSearch: 2 00:22:09 164.725463 0.115088 LBFGSLineSearch: 3 00:22:10 164.723903 0.094960 LBFGSLineSearch: 4 00:22:11 164.721806 0.072809 LBFGSLineSearch: 5 00:22:11 164.721460 0.080748 LBFGSLineSearch: 6 00:22:12 164.720962 0.075921 LBFGSLineSearch: 7 00:22:12 164.719901 0.040160 LBFGSLineSearch: 8 00:22:12 164.719399 0.044430 LBFGSLineSearch: 9 00:22:12 164.719279 0.019185 LBFGSLineSearch: 10 00:22:13 164.719252 0.001367 LBFGSLineSearch: 11 00:22:14 164.719252 0.000467 LBFGSLineSearch: 12 00:22:14 164.719252 0.000107 LBFGSLineSearch: 13 00:22:15 164.719252 0.000021 LBFGSLineSearch: 14 00:22:19 164.719252 0.000000 Minimization converged after 14 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:22:31 198.276153 1.677845 LBFGSLineSearch: 1 00:22:32 197.885921 0.553600 LBFGSLineSearch: 2 00:22:32 197.846624 0.123117 LBFGSLineSearch: 3 00:22:33 197.844816 0.109965 LBFGSLineSearch: 4 00:22:33 197.842313 0.079824 LBFGSLineSearch: 5 00:22:35 197.841795 0.096942 LBFGSLineSearch: 6 00:22:36 197.840735 0.047083 LBFGSLineSearch: 7 00:22:38 197.840004 0.068704 LBFGSLineSearch: 8 00:22:40 197.839399 0.019361 LBFGSLineSearch: 9 00:22:41 197.839350 0.005827 LBFGSLineSearch: 10 00:22:42 197.839347 0.001119 LBFGSLineSearch: 11 00:22:43 197.839347 0.000489 LBFGSLineSearch: 12 00:22:45 197.839347 0.000054 LBFGSLineSearch: 13 00:22:48 197.839347 0.000014 LBFGSLineSearch: 14 00:22:49 197.839347 0.000000 Minimization converged after 14 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:23:02 234.541381 1.835102 LBFGSLineSearch: 1 00:23:03 234.088080 0.546960 LBFGSLineSearch: 2 00:23:03 234.053027 0.134363 LBFGSLineSearch: 3 00:23:05 234.050872 0.123290 LBFGSLineSearch: 4 00:23:08 234.047919 0.090555 LBFGSLineSearch: 5 00:23:11 234.047313 0.097130 LBFGSLineSearch: 6 00:23:12 234.046239 0.053906 LBFGSLineSearch: 7 00:23:13 234.045338 0.073539 LBFGSLineSearch: 8 00:23:16 234.044486 0.017114 LBFGSLineSearch: 9 00:23:17 234.044452 0.006335 LBFGSLineSearch: 10 00:23:18 234.044447 0.001390 LBFGSLineSearch: 11 00:23:18 234.044447 0.000359 LBFGSLineSearch: 12 00:23:19 234.044447 0.000026 LBFGSLineSearch: 13 00:23:20 234.044447 0.000002 Minimization converged after 13 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:23:38 274.144421 2.005000 LBFGSLineSearch: 1 00:23:39 273.620437 0.530067 LBFGSLineSearch: 2 00:23:40 273.590486 0.147096 LBFGSLineSearch: 3 00:23:41 273.586934 0.209923 LBFGSLineSearch: 4 00:23:41 273.584740 0.123018 LBFGSLineSearch: 5 00:23:42 273.583686 0.106522 LBFGSLineSearch: 6 00:23:43 273.583001 0.071472 LBFGSLineSearch: 7 00:23:44 273.581879 0.064090 LBFGSLineSearch: 8 00:23:44 273.580401 0.025049 LBFGSLineSearch: 9 00:23:44 273.580271 0.010174 LBFGSLineSearch: 10 00:23:45 273.580258 0.002870 LBFGSLineSearch: 11 00:23:45 273.580256 0.000347 LBFGSLineSearch: 12 00:23:46 273.580256 0.000043 LBFGSLineSearch: 13 00:23:46 273.580256 0.000004 Minimization converged after 13 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:24:03 317.346309 2.188302 LBFGSLineSearch: 1 00:24:06 316.743790 0.500918 LBFGSLineSearch: 2 00:24:09 316.719379 0.158049 LBFGSLineSearch: 3 00:24:13 316.713668 0.174843 LBFGSLineSearch: 4 00:24:14 316.711882 0.139893 LBFGSLineSearch: 5 00:24:14 316.710604 0.115820 LBFGSLineSearch: 6 00:24:15 316.709867 0.082488 LBFGSLineSearch: 7 00:24:15 316.708994 0.052384 LBFGSLineSearch: 8 00:24:15 316.707282 0.029146 LBFGSLineSearch: 9 00:24:16 316.706985 0.011976 LBFGSLineSearch: 10 00:24:16 316.706964 0.003805 LBFGSLineSearch: 11 00:24:16 316.706962 0.000180 LBFGSLineSearch: 12 00:24:16 316.706962 0.000015 LBFGSLineSearch: 13 00:24:17 316.706962 0.000001 Minimization converged after 13 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:24:30 364.422530 2.385778 LBFGSLineSearch: 1 00:24:31 363.733591 0.457349 LBFGSLineSearch: 2 00:24:32 363.714445 0.165287 LBFGSLineSearch: 3 00:24:34 363.706274 0.214512 LBFGSLineSearch: 4 00:24:34 363.704250 0.213656 LBFGSLineSearch: 5 00:24:35 363.702479 0.167078 LBFGSLineSearch: 6 00:24:35 363.701772 0.100385 LBFGSLineSearch: 7 00:24:36 363.701295 0.046499 LBFGSLineSearch: 8 00:24:36 363.700541 0.049022 LBFGSLineSearch: 9 00:24:37 363.698962 0.017023 LBFGSLineSearch: 10 00:24:38 363.698898 0.005576 LBFGSLineSearch: 11 00:24:38 363.698894 0.001296 LBFGSLineSearch: 12 00:24:38 363.698893 0.000048 LBFGSLineSearch: 13 00:24:41 363.698893 0.000003 Minimization converged after 13 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:24:58 415.661874 2.598149 LBFGSLineSearch: 1 00:24:58 414.878895 0.397197 LBFGSLineSearch: 2 00:24:59 414.863580 0.196415 LBFGSLineSearch: 3 00:25:00 414.855673 0.343389 LBFGSLineSearch: 4 00:25:02 414.849003 0.175836 LBFGSLineSearch: 5 00:25:03 414.843865 0.110699 LBFGSLineSearch: 6 00:25:04 414.843046 0.034129 LBFGSLineSearch: 7 00:25:06 414.842984 0.026169 LBFGSLineSearch: 8 00:25:07 414.842905 0.034928 LBFGSLineSearch: 9 00:25:07 414.842323 0.029839 LBFGSLineSearch: 10 00:25:08 414.842261 0.010648 LBFGSLineSearch: 11 00:25:08 414.842252 0.000041 LBFGSLineSearch: 12 00:25:10 414.842252 0.000002 Minimization converged after 12 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:25:25 471.359204 2.825847 LBFGSLineSearch: 1 00:25:25 470.475239 0.437337 LBFGSLineSearch: 2 00:25:28 470.453900 0.539171 LBFGSLineSearch: 3 00:25:29 470.443999 0.371046 LBFGSLineSearch: 4 00:25:29 470.424998 0.181445 LBFGSLineSearch: 5 00:25:30 470.413345 0.149069 LBFGSLineSearch: 6 00:25:32 470.409077 0.097850 LBFGSLineSearch: 7 00:25:33 470.407274 0.170934 LBFGSLineSearch: 8 00:25:33 470.405184 0.252188 LBFGSLineSearch: 9 00:25:34 470.376504 0.294563 LBFGSLineSearch: 10 00:25:35 470.370934 0.088290 LBFGSLineSearch: 11 00:25:36 470.370364 0.049432 LBFGSLineSearch: 12 00:25:38 470.370248 0.013957 LBFGSLineSearch: 13 00:25:41 470.370233 0.005663 LBFGSLineSearch: 14 00:25:43 470.370232 0.000602 LBFGSLineSearch: 15 00:25:44 470.370232 0.000126 LBFGSLineSearch: 16 00:25:44 470.370232 0.000003 Minimization converged after 16 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:26:00 531.583413 3.060659 LBFGSLineSearch: 1 00:26:01 530.592250 0.710670 LBFGSLineSearch: 2 00:26:02 530.567000 1.136800 LBFGSLineSearch: 3 00:26:02 530.517900 0.463864 LBFGSLineSearch: 4 00:26:02 530.495746 0.203980 LBFGSLineSearch: 5 00:26:03 530.491098 0.104854 LBFGSLineSearch: 6 00:26:03 530.489324 0.059402 LBFGSLineSearch: 7 00:26:03 530.489015 0.057283 LBFGSLineSearch: 8 00:26:04 530.488845 0.047152 LBFGSLineSearch: 9 00:26:05 530.487904 0.028149 LBFGSLineSearch: 10 00:26:06 530.487840 0.004868 LBFGSLineSearch: 11 00:26:07 530.487837 0.000728 LBFGSLineSearch: 12 00:26:08 530.487837 0.000312 LBFGSLineSearch: 13 00:26:08 530.487837 0.000009 Minimization converged after 13 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:26:23 596.801429 3.315682 LBFGSLineSearch: 1 00:26:23 595.692700 0.816939 LBFGSLineSearch: 2 00:26:24 595.671715 1.342572 LBFGSLineSearch: 3 00:26:24 595.624219 0.323173 LBFGSLineSearch: 4 00:26:25 595.614168 0.114155 LBFGSLineSearch: 5 00:26:25 595.611965 0.055581 LBFGSLineSearch: 6 00:26:26 595.611694 0.035233 LBFGSLineSearch: 7 00:26:26 595.611616 0.040611 LBFGSLineSearch: 8 00:26:27 595.611153 0.029951 LBFGSLineSearch: 9 00:26:27 595.611093 0.001671 LBFGSLineSearch: 10 00:26:28 595.611093 0.000363 LBFGSLineSearch: 11 00:26:28 595.611093 0.000007 Minimization converged after 11 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:26:46 667.432239 3.591058 LBFGSLineSearch: 1 00:26:46 666.194669 0.896802 LBFGSLineSearch: 2 00:26:47 666.177184 1.405535 LBFGSLineSearch: 3 00:26:48 666.131213 0.234980 LBFGSLineSearch: 4 00:26:48 666.125006 0.151230 LBFGSLineSearch: 5 00:26:50 666.122916 0.060433 LBFGSLineSearch: 6 00:26:50 666.122498 0.089273 LBFGSLineSearch: 7 00:26:51 666.120871 0.121472 LBFGSLineSearch: 8 00:26:51 666.119690 0.045026 LBFGSLineSearch: 9 00:26:51 666.119543 0.003534 LBFGSLineSearch: 10 00:26:52 666.119542 0.000335 LBFGSLineSearch: 11 00:26:53 666.119542 0.000007 Minimization converged after 11 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:27:05 743.851699 3.886605 LBFGSLineSearch: 1 00:27:09 742.473181 0.975895 LBFGSLineSearch: 2 00:27:10 742.458265 1.440850 LBFGSLineSearch: 3 00:27:11 742.413468 0.267997 LBFGSLineSearch: 4 00:27:11 742.408813 0.193170 LBFGSLineSearch: 5 00:27:11 742.406237 0.082824 LBFGSLineSearch: 6 00:27:12 742.404696 0.132317 LBFGSLineSearch: 7 00:27:13 742.399931 0.152195 LBFGSLineSearch: 8 00:27:13 742.398053 0.027507 LBFGSLineSearch: 9 00:27:13 742.398038 0.000371 LBFGSLineSearch: 10 00:27:13 742.398038 0.000049 LBFGSLineSearch: 11 00:27:13 742.398038 0.000001 Minimization converged after 11 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:27:30 826.453522 4.202774 LBFGSLineSearch: 1 00:27:31 824.921061 1.067987 LBFGSLineSearch: 2 00:27:31 824.907876 1.485830 LBFGSLineSearch: 3 00:27:31 824.863676 0.326104 LBFGSLineSearch: 4 00:27:31 824.859459 0.245499 LBFGSLineSearch: 5 00:27:32 824.855628 0.135117 LBFGSLineSearch: 6 00:27:32 824.851556 0.144224 LBFGSLineSearch: 7 00:27:32 824.838639 0.160925 LBFGSLineSearch: 8 00:27:32 824.836791 0.026636 LBFGSLineSearch: 9 00:27:33 824.836769 0.012645 LBFGSLineSearch: 10 00:27:33 824.836763 0.000303 LBFGSLineSearch: 11 00:27:33 824.836763 0.000047 LBFGSLineSearch: 12 00:27:33 824.836763 0.000001 Minimization converged after 12 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:27:48 915.627122 4.539518 LBFGSLineSearch: 1 00:27:49 913.926822 1.194075 LBFGSLineSearch: 2 00:27:50 913.914284 1.576943 LBFGSLineSearch: 3 00:27:53 913.869577 0.408867 LBFGSLineSearch: 4 00:27:57 913.864836 0.322252 LBFGSLineSearch: 5 00:28:01 913.857471 0.270073 LBFGSLineSearch: 6 00:28:04 913.844402 0.264245 LBFGSLineSearch: 7 00:28:08 913.814861 0.419070 LBFGSLineSearch: 8 00:28:12 913.809110 0.110783 LBFGSLineSearch: 9 00:28:17 913.808744 0.048823 LBFGSLineSearch: 10 00:28:20 913.808669 0.002185 LBFGSLineSearch: 11 00:28:24 913.808669 0.000339 LBFGSLineSearch: 12 00:28:26 913.808669 0.000005 Minimization converged after 12 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:28:45 1011.700462 4.894591 LBFGSLineSearch: 1 00:28:48 1009.817442 1.401402 LBFGSLineSearch: 2 00:28:49 1009.803490 1.801607 LBFGSLineSearch: 3 00:28:49 1009.755966 0.547534 LBFGSLineSearch: 4 00:28:50 1009.748793 0.452589 LBFGSLineSearch: 5 00:28:50 1009.729014 0.555144 LBFGSLineSearch: 6 00:28:52 1009.673581 1.119477 LBFGSLineSearch: 7 00:28:53 1009.620025 0.669475 LBFGSLineSearch: 8 00:28:55 1009.604366 0.179670 LBFGSLineSearch: 9 00:28:56 1009.602624 0.123531 LBFGSLineSearch: 10 00:28:57 1009.602227 0.025646 LBFGSLineSearch: 11 00:28:58 1009.602208 0.002631 LBFGSLineSearch: 12 00:28:58 1009.602208 0.000125 LBFGSLineSearch: 13 00:29:00 1009.602208 0.000020 LBFGSLineSearch: 14 00:29:03 1009.602208 0.000002 Minimization converged after 14 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:29:17 1114.830981 5.261439 LBFGSLineSearch: 1 00:29:18 1112.748900 1.736846 LBFGSLineSearch: 2 00:29:19 1112.729099 2.290579 LBFGSLineSearch: 3 00:29:19 1112.676872 0.752316 LBFGSLineSearch: 4 00:29:20 1112.663304 0.652476 LBFGSLineSearch: 5 00:29:21 1112.613628 0.907857 LBFGSLineSearch: 6 00:29:21 1112.491193 2.102271 LBFGSLineSearch: 7 00:29:22 1112.415687 1.483268 LBFGSLineSearch: 8 00:29:23 1112.397095 0.344831 LBFGSLineSearch: 9 00:29:24 1112.391853 0.082330 LBFGSLineSearch: 10 00:29:25 1112.391613 0.006598 LBFGSLineSearch: 11 00:29:26 1112.391609 0.009087 LBFGSLineSearch: 12 00:29:28 1112.391608 0.000554 LBFGSLineSearch: 13 00:29:31 1112.391608 0.000053 LBFGSLineSearch: 14 00:29:34 1112.391608 0.000001 Minimization converged after 14 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:29:50 1225.108748 5.635857 LBFGSLineSearch: 1 00:29:51 1222.809532 2.096683 LBFGSLineSearch: 2 00:29:52 1222.779430 2.930110 LBFGSLineSearch: 3 00:29:55 1222.725230 0.925770 LBFGSLineSearch: 4 00:29:57 1222.702742 0.855984 LBFGSLineSearch: 5 00:30:00 1222.622543 1.252300 LBFGSLineSearch: 6 00:30:11 1207.101155 10.691874 LBFGSLineSearch: 7 00:30:13 1207.087271 11.461445 LBFGSLineSearch: 8 00:30:14 1204.219266 10.561352 LBFGSLineSearch: 9 00:30:16 1203.275806 8.760390 LBFGSLineSearch: 10 00:30:19 1202.709185 7.800831 LBFGSLineSearch: 11 00:30:22 1202.240652 2.736254 LBFGSLineSearch: 12 00:30:25 1201.892881 1.509773 LBFGSLineSearch: 13 00:30:25 1201.801050 1.419954 LBFGSLineSearch: 14 00:30:25 1201.780393 0.538722 LBFGSLineSearch: 15 00:30:26 1198.345493 7.197916 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 15 steps. Final forces: [[ 1.98977288e-16 -3.93200499e+00 5.88937699e+00] [ 3.40521621e+00 1.96600249e+00 5.88937699e+00] [-3.40521621e+00 1.96600249e+00 5.88937699e+00] [ 2.07341336e-16 3.93200499e+00 5.88937699e+00] [-3.40521621e+00 -1.96600249e+00 5.88937699e+00] [ 3.40521621e+00 -1.96600249e+00 5.88937699e+00] [-5.58308657e-37 -4.98397761e-19 -3.16571730e+00] [-5.58308657e-37 -4.98397761e-19 -3.16571730e+00] [-1.77960460e-17 9.65212869e-01 -4.37838662e-01] [-8.35898865e-01 -4.82606434e-01 -4.37838662e-01] [ 8.35898865e-01 -4.82606434e-01 -4.37838662e-01] [ 1.77960460e-17 -9.65212869e-01 -4.37838662e-01] [ 8.35898865e-01 4.82606434e-01 -4.37838662e-01] [-8.35898865e-01 4.82606434e-01 -4.37838662e-01] [-7.10902788e-17 -5.98755790e+00 -4.39629923e+00] [ 5.18537725e+00 2.99377895e+00 -4.39629923e+00] [-5.18537725e+00 2.99377895e+00 -4.39629923e+00] [ 7.10902788e-17 5.98755790e+00 -4.39629923e+00] [-5.18537725e+00 -2.99377895e+00 -4.39629923e+00] [ 5.18537725e+00 -2.99377895e+00 -4.39629923e+00]] Final stress: [-9.55945538e+00 -9.55945538e+00 -9.18992991e+00 2.23677021e-18 5.73844227e-34 -3.22309063e-15] Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:30:40 1311.414708 7.428210 LBFGSLineSearch: 1 00:30:40 1309.210872 9.571939 LBFGSLineSearch: 2 00:30:42 1306.208980 16.105144 LBFGSLineSearch: 3 00:30:43 1303.430635 10.381923 LBFGSLineSearch: 4 00:30:44 1299.213651 33.110352 LBFGSLineSearch: 5 00:30:44 1298.802615 32.182428 LBFGSLineSearch: 6 00:30:45 1294.666011 28.459381 LBFGSLineSearch: 7 00:30:45 1290.800327 26.601345 LBFGSLineSearch: 8 00:30:46 1287.024642 23.985222 LBFGSLineSearch: 9 00:30:47 1282.802109 26.154571 LBFGSLineSearch: 10 00:30:47 1282.468098 2.908290 LBFGSLineSearch: 11 00:30:48 1282.111371 3.369358 LBFGSLineSearch: 12 00:30:48 1282.076698 0.473544 LBFGSLineSearch: 13 00:30:48 1282.065127 0.299874 LBFGSLineSearch: 14 00:30:48 1282.063755 0.177717 LBFGSLineSearch: 15 00:30:48 1282.061130 0.216909 LBFGSLineSearch: 16 00:30:49 1282.059695 0.095349 LBFGSLineSearch: 17 00:30:49 1282.059308 0.055784 LBFGSLineSearch: 18 00:30:49 1282.059247 0.013583 LBFGSLineSearch: 19 00:30:49 1282.059245 0.004595 LBFGSLineSearch: 20 00:30:49 1282.059245 0.000318 LBFGSLineSearch: 21 00:30:50 1282.059245 0.000050 LBFGSLineSearch: 22 00:30:50 1282.059245 0.000000 Minimization converged after 22 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:04 1402.563975 6.025237 LBFGSLineSearch: 1 00:31:05 1399.766149 2.150756 LBFGSLineSearch: 2 00:31:05 1399.727239 6.897354 LBFGSLineSearch: 3 00:31:05 1399.706895 1.257940 LBFGSLineSearch: 4 00:31:05 1399.699002 1.463545 LBFGSLineSearch: 5 00:31:06 1399.683739 0.395871 LBFGSLineSearch: 6 00:31:06 1399.679526 0.121791 LBFGSLineSearch: 7 00:31:06 1399.679309 0.086466 LBFGSLineSearch: 8 00:31:06 1399.678973 0.193425 LBFGSLineSearch: 9 00:31:06 1399.678744 0.107581 LBFGSLineSearch: 10 00:31:06 1399.678702 0.015273 LBFGSLineSearch: 11 00:31:07 1399.678701 0.000737 LBFGSLineSearch: 12 00:31:07 1399.678701 0.000010 LBFGSLineSearch: 13 00:31:07 1399.678701 0.000003 Minimization converged after 13 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:18 1528.613113 6.446721 LBFGSLineSearch: 1 00:31:19 1525.549335 2.373230 LBFGSLineSearch: 2 00:31:20 1525.512904 6.827499 LBFGSLineSearch: 3 00:31:20 1525.490090 0.647173 LBFGSLineSearch: 4 00:31:20 1525.482329 0.767516 LBFGSLineSearch: 5 00:31:20 1525.465978 0.476300 LBFGSLineSearch: 6 00:31:21 1525.460763 0.128416 LBFGSLineSearch: 7 00:31:21 1525.460583 0.073826 LBFGSLineSearch: 8 00:31:21 1525.460370 0.147208 LBFGSLineSearch: 9 00:31:21 1525.460148 0.093815 LBFGSLineSearch: 10 00:31:21 1525.460115 0.004615 LBFGSLineSearch: 11 00:31:22 1525.460114 0.000268 LBFGSLineSearch: 12 00:31:22 1525.460114 0.000001 Minimization converged after 12 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:31 1663.270671 6.890528 LBFGSLineSearch: 1 00:31:32 1659.920228 2.611454 LBFGSLineSearch: 2 00:31:33 1659.887403 6.363258 LBFGSLineSearch: 3 00:31:34 1659.862873 1.192992 LBFGSLineSearch: 4 00:31:36 1659.855055 1.140582 LBFGSLineSearch: 5 00:31:38 1659.836788 0.590498 LBFGSLineSearch: 6 00:31:39 1659.829596 0.086655 LBFGSLineSearch: 7 00:31:39 1659.829363 0.062329 LBFGSLineSearch: 8 00:31:39 1659.829245 0.051641 LBFGSLineSearch: 9 00:31:40 1659.829050 0.030772 LBFGSLineSearch: 10 00:31:41 1659.828996 0.006535 LBFGSLineSearch: 11 00:31:41 1659.828993 0.000078 LBFGSLineSearch: 12 00:31:42 1659.828993 0.000000 Minimization converged after 12 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:49 1806.971074 7.357104 LBFGSLineSearch: 1 00:31:50 1803.311992 2.866215 LBFGSLineSearch: 2 00:31:50 1803.280887 6.781229 LBFGSLineSearch: 3 00:31:51 1803.255113 2.058455 LBFGSLineSearch: 4 00:31:51 1803.247514 1.444954 LBFGSLineSearch: 5 00:31:51 1803.228693 0.972309 LBFGSLineSearch: 6 00:31:52 1803.218988 0.076588 LBFGSLineSearch: 7 00:31:52 1803.218673 0.057664 LBFGSLineSearch: 8 00:31:53 1803.218623 0.044962 LBFGSLineSearch: 9 00:31:54 1803.218464 0.020267 LBFGSLineSearch: 10 00:31:54 1803.218434 0.005127 LBFGSLineSearch: 11 00:31:55 1803.218431 0.000027 LBFGSLineSearch: 12 00:31:55 1803.218431 0.000000 Minimization converged after 12 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:03 1960.154541 7.846805 LBFGSLineSearch: 1 00:32:04 1956.163560 3.138527 LBFGSLineSearch: 2 00:32:04 1956.133096 7.695519 LBFGSLineSearch: 3 00:32:05 1956.106351 2.703545 LBFGSLineSearch: 4 00:32:06 1956.098955 1.783923 LBFGSLineSearch: 5 00:32:07 1956.080252 1.446176 LBFGSLineSearch: 6 00:32:07 1956.067771 0.094908 LBFGSLineSearch: 7 00:32:08 1956.067401 0.044481 LBFGSLineSearch: 8 00:32:09 1956.067363 0.038078 LBFGSLineSearch: 9 00:32:09 1956.067267 0.009924 LBFGSLineSearch: 10 00:32:10 1956.067266 0.000233 LBFGSLineSearch: 11 00:32:11 1956.067266 0.000002 Minimization converged after 11 steps. Pressure: 3250.9973544308687 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:20 2123.264883 8.359881 LBFGSLineSearch: 1 00:32:20 2118.917451 3.429504 Failed to get energy or crystal structure at pressure 3250.9973544308687 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:21 -156.185319 0.000012 LBFGSLineSearch: 1 00:32:22 -156.185319 0.000001 Minimization converged after 1 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:30 -157.073173 0.044394 LBFGSLineSearch: 1 00:32:31 -157.074005 0.012348 LBFGSLineSearch: 2 00:32:31 -157.074018 0.005656 LBFGSLineSearch: 3 00:32:32 -157.074029 0.005250 LBFGSLineSearch: 4 00:32:32 -157.074035 0.005241 LBFGSLineSearch: 5 00:32:32 -157.074038 0.004199 LBFGSLineSearch: 6 00:32:33 -157.074039 0.002673 LBFGSLineSearch: 7 00:32:34 -157.074043 0.002514 LBFGSLineSearch: 8 00:32:35 -157.074044 0.002596 LBFGSLineSearch: 9 00:32:40 -157.074045 0.002378 LBFGSLineSearch: 10 00:32:42 -157.074048 0.000715 LBFGSLineSearch: 11 00:32:43 -157.074048 0.000690 LBFGSLineSearch: 12 00:32:44 -157.074048 0.000105 LBFGSLineSearch: 13 00:32:45 -157.074048 0.000028 LBFGSLineSearch: 14 00:32:45 -157.074048 0.000006 Minimization converged after 14 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:54 -157.963657 0.044481 LBFGSLineSearch: 1 00:32:55 -157.964498 0.012443 LBFGSLineSearch: 2 00:32:55 -157.964512 0.005706 LBFGSLineSearch: 3 00:32:56 -157.964523 0.005314 LBFGSLineSearch: 4 00:32:56 -157.964529 0.005302 LBFGSLineSearch: 5 00:32:56 -157.964531 0.004242 LBFGSLineSearch: 6 00:32:57 -157.964533 0.002697 LBFGSLineSearch: 7 00:32:57 -157.964536 0.002534 LBFGSLineSearch: 8 00:32:58 -157.964538 0.002621 LBFGSLineSearch: 9 00:32:58 -157.964539 0.002410 LBFGSLineSearch: 10 00:32:59 -157.964542 0.000730 LBFGSLineSearch: 11 00:32:59 -157.964542 0.000694 LBFGSLineSearch: 12 00:33:00 -157.964542 0.000109 LBFGSLineSearch: 13 00:33:01 -157.964542 0.000029 LBFGSLineSearch: 14 00:33:02 -157.964542 0.000006 Minimization converged after 14 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:10 -158.855925 0.044570 LBFGSLineSearch: 1 00:33:11 -158.856775 0.012541 LBFGSLineSearch: 2 00:33:12 -158.856789 0.005774 LBFGSLineSearch: 3 00:33:12 -158.856800 0.005378 LBFGSLineSearch: 4 00:33:12 -158.856807 0.005366 LBFGSLineSearch: 5 00:33:14 -158.856809 0.004288 LBFGSLineSearch: 6 00:33:16 -158.856811 0.002722 LBFGSLineSearch: 7 00:33:17 -158.856814 0.002555 LBFGSLineSearch: 8 00:33:18 -158.856816 0.002644 LBFGSLineSearch: 9 00:33:19 -158.856817 0.002442 LBFGSLineSearch: 10 00:33:22 -158.856820 0.000743 LBFGSLineSearch: 11 00:33:23 -158.856820 0.000698 LBFGSLineSearch: 12 00:33:23 -158.856821 0.000112 LBFGSLineSearch: 13 00:33:24 -158.856821 0.000030 LBFGSLineSearch: 14 00:33:24 -158.856821 0.000006 Minimization converged after 14 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:34 -159.749998 0.044659 LBFGSLineSearch: 1 00:33:38 -159.750857 0.012641 LBFGSLineSearch: 2 00:33:41 -159.750871 0.005844 LBFGSLineSearch: 3 00:33:43 -159.750882 0.005443 LBFGSLineSearch: 4 00:33:43 -159.750889 0.005431 LBFGSLineSearch: 5 00:33:44 -159.750891 0.004335 LBFGSLineSearch: 6 00:33:44 -159.750893 0.002747 LBFGSLineSearch: 7 00:33:45 -159.750897 0.002576 LBFGSLineSearch: 8 00:33:45 -159.750898 0.002669 LBFGSLineSearch: 9 00:33:45 -159.750900 0.002474 LBFGSLineSearch: 10 00:33:46 -159.750903 0.000756 LBFGSLineSearch: 11 00:33:46 -159.750903 0.000702 LBFGSLineSearch: 12 00:33:46 -159.750903 0.000115 LBFGSLineSearch: 13 00:33:47 -159.750903 0.000031 LBFGSLineSearch: 14 00:33:47 -159.750903 0.000006 Minimization converged after 14 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:57 -160.645895 0.044750 LBFGSLineSearch: 1 00:34:00 -160.646763 0.012743 LBFGSLineSearch: 2 00:34:00 -160.646778 0.005916 LBFGSLineSearch: 3 00:34:01 -160.646789 0.005511 LBFGSLineSearch: 4 00:34:01 -160.646796 0.005498 LBFGSLineSearch: 5 00:34:02 -160.646799 0.004383 LBFGSLineSearch: 6 00:34:02 -160.646800 0.002773 LBFGSLineSearch: 7 00:34:04 -160.646804 0.002597 LBFGSLineSearch: 8 00:34:04 -160.646806 0.002693 LBFGSLineSearch: 9 00:34:05 -160.646807 0.002507 LBFGSLineSearch: 10 00:34:05 -160.646810 0.000770 LBFGSLineSearch: 11 00:34:06 -160.646811 0.000624 LBFGSLineSearch: 12 00:34:06 -160.646811 0.000579 LBFGSLineSearch: 13 00:34:06 -160.646811 0.000493 LBFGSLineSearch: 14 00:34:07 -160.646811 0.000210 LBFGSLineSearch: 15 00:34:07 -160.646811 0.000071 LBFGSLineSearch: 16 00:34:07 -160.646811 0.000036 LBFGSLineSearch: 17 00:34:08 -160.646811 0.000005 Minimization converged after 17 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:19 -161.543638 0.044845 LBFGSLineSearch: 1 00:34:20 -161.544516 0.012885 LBFGSLineSearch: 2 00:34:21 -161.544531 0.006007 LBFGSLineSearch: 3 00:34:21 -161.544543 0.005578 LBFGSLineSearch: 4 00:34:21 -161.544550 0.005570 LBFGSLineSearch: 5 00:34:21 -161.544553 0.004436 LBFGSLineSearch: 6 00:34:22 -161.544554 0.002795 LBFGSLineSearch: 7 00:34:22 -161.544558 0.002620 LBFGSLineSearch: 8 00:34:22 -161.544560 0.002720 LBFGSLineSearch: 9 00:34:23 -161.544561 0.002543 LBFGSLineSearch: 10 00:34:23 -161.544565 0.000784 LBFGSLineSearch: 11 00:34:24 -161.544565 0.000636 LBFGSLineSearch: 12 00:34:24 -161.544565 0.000585 LBFGSLineSearch: 13 00:34:25 -161.544565 0.000505 LBFGSLineSearch: 14 00:34:25 -161.544565 0.000220 LBFGSLineSearch: 15 00:34:26 -161.544565 0.000069 LBFGSLineSearch: 16 00:34:26 -161.544565 0.000036 LBFGSLineSearch: 17 00:34:27 -161.544565 0.000005 Minimization converged after 17 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:36 -162.443249 0.044938 LBFGSLineSearch: 1 00:34:37 -162.444137 0.012997 LBFGSLineSearch: 2 00:34:37 -162.444152 0.006085 LBFGSLineSearch: 3 00:34:38 -162.444164 0.005650 LBFGSLineSearch: 4 00:34:38 -162.444172 0.005641 LBFGSLineSearch: 5 00:34:40 -162.444174 0.004487 LBFGSLineSearch: 6 00:34:41 -162.444176 0.002821 LBFGSLineSearch: 7 00:34:42 -162.444180 0.002643 LBFGSLineSearch: 8 00:34:42 -162.444182 0.002746 LBFGSLineSearch: 9 00:34:42 -162.444183 0.002576 LBFGSLineSearch: 10 00:34:43 -162.444187 0.000797 LBFGSLineSearch: 11 00:34:44 -162.444187 0.000647 LBFGSLineSearch: 12 00:34:46 -162.444187 0.000590 LBFGSLineSearch: 13 00:34:46 -162.444187 0.000515 LBFGSLineSearch: 14 00:34:47 -162.444187 0.000228 LBFGSLineSearch: 15 00:34:47 -162.444187 0.000068 LBFGSLineSearch: 16 00:34:48 -162.444187 0.000036 LBFGSLineSearch: 17 00:34:48 -162.444187 0.000006 Minimization converged after 17 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:58 -163.344751 0.045032 LBFGSLineSearch: 1 00:34:58 -163.345649 0.013111 LBFGSLineSearch: 2 00:34:59 -163.345668 0.007994 LBFGSLineSearch: 3 00:34:59 -163.345686 0.003921 LBFGSLineSearch: 4 00:34:59 -163.345692 0.003910 LBFGSLineSearch: 5 00:35:00 -163.345694 0.002871 LBFGSLineSearch: 6 00:35:00 -163.345698 0.002639 LBFGSLineSearch: 7 00:35:01 -163.345699 0.001199 LBFGSLineSearch: 8 00:35:02 -163.345699 0.000831 LBFGSLineSearch: 9 00:35:04 -163.345700 0.001162 LBFGSLineSearch: 10 00:35:08 -163.345700 0.000205 LBFGSLineSearch: 11 00:35:11 -163.345700 0.000028 LBFGSLineSearch: 12 00:35:12 -163.345700 0.000009 Minimization converged after 12 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:21 -164.248165 0.045124 LBFGSLineSearch: 1 00:35:22 -164.249073 0.013182 LBFGSLineSearch: 2 00:35:22 -164.249093 0.008091 LBFGSLineSearch: 3 00:35:23 -164.249111 0.003962 LBFGSLineSearch: 4 00:35:23 -164.249117 0.003959 LBFGSLineSearch: 5 00:35:24 -164.249120 0.002962 LBFGSLineSearch: 6 00:35:25 -164.249124 0.002658 LBFGSLineSearch: 7 00:35:27 -164.249125 0.001202 LBFGSLineSearch: 8 00:35:28 -164.249125 0.000847 LBFGSLineSearch: 9 00:35:29 -164.249126 0.001163 LBFGSLineSearch: 10 00:35:30 -164.249126 0.000210 LBFGSLineSearch: 11 00:35:30 -164.249126 0.000023 LBFGSLineSearch: 12 00:35:30 -164.249126 0.000009 Minimization converged after 12 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:39 -165.153516 0.045220 LBFGSLineSearch: 1 00:35:40 -165.154435 0.013295 LBFGSLineSearch: 2 00:35:40 -165.154455 0.008196 LBFGSLineSearch: 3 00:35:40 -165.154474 0.004004 LBFGSLineSearch: 4 00:35:40 -165.154480 0.004012 LBFGSLineSearch: 5 00:35:41 -165.154483 0.003070 LBFGSLineSearch: 6 00:35:41 -165.154487 0.002659 LBFGSLineSearch: 7 00:35:41 -165.154488 0.001197 LBFGSLineSearch: 8 00:35:42 -165.154488 0.000863 LBFGSLineSearch: 9 00:35:42 -165.154488 0.000879 LBFGSLineSearch: 10 00:35:43 -165.154488 0.000592 LBFGSLineSearch: 11 00:35:43 -165.154488 0.000204 LBFGSLineSearch: 12 00:35:44 -165.154488 0.000145 LBFGSLineSearch: 13 00:35:45 -165.154488 0.000027 LBFGSLineSearch: 14 00:35:45 -165.154488 0.000005 Minimization converged after 14 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:58 -166.060828 0.045317 LBFGSLineSearch: 1 00:35:58 -166.061757 0.013327 LBFGSLineSearch: 2 00:35:58 -166.061777 0.008243 LBFGSLineSearch: 3 00:35:59 -166.061797 0.004202 LBFGSLineSearch: 4 00:35:59 -166.061802 0.003437 LBFGSLineSearch: 5 00:35:59 -166.061804 0.003231 LBFGSLineSearch: 6 00:35:59 -166.061806 0.004071 LBFGSLineSearch: 7 00:36:00 -166.061811 0.001773 LBFGSLineSearch: 8 00:36:01 -166.061812 0.000933 LBFGSLineSearch: 9 00:36:01 -166.061812 0.000669 LBFGSLineSearch: 10 00:36:01 -166.061812 0.000247 LBFGSLineSearch: 11 00:36:01 -166.061812 0.000171 LBFGSLineSearch: 12 00:36:02 -166.061812 0.000076 LBFGSLineSearch: 13 00:36:02 -166.061812 0.000012 LBFGSLineSearch: 14 00:36:02 -166.061812 0.000005 Minimization converged after 14 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:13 -166.970124 0.045416 LBFGSLineSearch: 1 00:36:13 -166.971065 0.013343 LBFGSLineSearch: 2 00:36:14 -166.971086 0.008198 LBFGSLineSearch: 3 00:36:16 -166.971106 0.004444 LBFGSLineSearch: 4 00:36:17 -166.971109 0.002977 LBFGSLineSearch: 5 00:36:18 -166.971113 0.002669 LBFGSLineSearch: 6 00:36:19 -166.971115 0.004321 LBFGSLineSearch: 7 00:36:19 -166.971120 0.002071 LBFGSLineSearch: 8 00:36:19 -166.971121 0.000947 LBFGSLineSearch: 9 00:36:20 -166.971121 0.000580 LBFGSLineSearch: 10 00:36:20 -166.971121 0.000241 LBFGSLineSearch: 11 00:36:20 -166.971121 0.000176 LBFGSLineSearch: 12 00:36:21 -166.971121 0.000080 LBFGSLineSearch: 13 00:36:21 -166.971121 0.000021 LBFGSLineSearch: 14 00:36:22 -166.971121 0.000005 Minimization converged after 14 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:32 -167.881432 0.045516 LBFGSLineSearch: 1 00:36:33 -167.882383 0.013363 LBFGSLineSearch: 2 00:36:34 -167.882400 0.006574 LBFGSLineSearch: 3 00:36:34 -167.882414 0.005895 LBFGSLineSearch: 4 00:36:35 -167.882423 0.005638 LBFGSLineSearch: 5 00:36:36 -167.882426 0.004693 LBFGSLineSearch: 6 00:36:37 -167.882428 0.003264 LBFGSLineSearch: 7 00:36:37 -167.882433 0.002991 LBFGSLineSearch: 8 00:36:38 -167.882435 0.002931 LBFGSLineSearch: 9 00:36:39 -167.882437 0.002624 LBFGSLineSearch: 10 00:36:40 -167.882441 0.000833 LBFGSLineSearch: 11 00:36:40 -167.882441 0.000714 LBFGSLineSearch: 12 00:36:41 -167.882441 0.000612 LBFGSLineSearch: 13 00:36:41 -167.882441 0.000529 LBFGSLineSearch: 14 00:36:42 -167.882442 0.000086 LBFGSLineSearch: 15 00:36:42 -167.882442 0.000003 Minimization converged after 15 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:51 -168.794776 0.045617 LBFGSLineSearch: 1 00:36:52 -168.795739 0.013382 LBFGSLineSearch: 2 00:36:52 -168.795756 0.006671 LBFGSLineSearch: 3 00:36:52 -168.795770 0.005848 LBFGSLineSearch: 4 00:36:53 -168.795780 0.005545 LBFGSLineSearch: 5 00:36:54 -168.795783 0.004709 LBFGSLineSearch: 6 00:36:55 -168.795785 0.003419 LBFGSLineSearch: 7 00:36:56 -168.795790 0.003102 LBFGSLineSearch: 8 00:36:57 -168.795793 0.002971 LBFGSLineSearch: 9 00:36:58 -168.795794 0.002611 LBFGSLineSearch: 10 00:36:59 -168.795798 0.000822 LBFGSLineSearch: 11 00:37:00 -168.795799 0.000726 LBFGSLineSearch: 12 00:37:00 -168.795799 0.000605 LBFGSLineSearch: 13 00:37:01 -168.795799 0.000536 LBFGSLineSearch: 14 00:37:01 -168.795799 0.000090 LBFGSLineSearch: 15 00:37:02 -168.795799 0.000003 Minimization converged after 15 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:13 -169.710184 0.045720 LBFGSLineSearch: 1 00:37:14 -169.711158 0.013402 LBFGSLineSearch: 2 00:37:15 -169.711176 0.006768 LBFGSLineSearch: 3 00:37:15 -169.711191 0.005774 LBFGSLineSearch: 4 00:37:16 -169.711200 0.005451 LBFGSLineSearch: 5 00:37:18 -169.711204 0.004725 LBFGSLineSearch: 6 00:37:19 -169.711206 0.003575 LBFGSLineSearch: 7 00:37:20 -169.711211 0.003217 LBFGSLineSearch: 8 00:37:21 -169.711214 0.003014 LBFGSLineSearch: 9 00:37:22 -169.711215 0.002603 LBFGSLineSearch: 10 00:37:22 -169.711219 0.000903 LBFGSLineSearch: 11 00:37:22 -169.711220 0.000736 LBFGSLineSearch: 12 00:37:23 -169.711220 0.000598 LBFGSLineSearch: 13 00:37:23 -169.711220 0.000546 LBFGSLineSearch: 14 00:37:23 -169.711220 0.000093 LBFGSLineSearch: 15 00:37:23 -169.711220 0.000002 Minimization converged after 15 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:32 -170.627682 0.045823 LBFGSLineSearch: 1 00:37:33 -170.628668 0.013422 LBFGSLineSearch: 2 00:37:35 -170.628688 0.006869 LBFGSLineSearch: 3 00:37:37 -170.628702 0.005681 LBFGSLineSearch: 4 00:37:39 -170.628713 0.005358 LBFGSLineSearch: 5 00:37:40 -170.628716 0.004740 LBFGSLineSearch: 6 00:37:40 -170.628718 0.003727 LBFGSLineSearch: 7 00:37:41 -170.628723 0.003336 LBFGSLineSearch: 8 00:37:41 -170.628726 0.003061 LBFGSLineSearch: 9 00:37:42 -170.628728 0.002602 LBFGSLineSearch: 10 00:37:43 -170.628732 0.000985 LBFGSLineSearch: 11 00:37:45 -170.628733 0.000745 LBFGSLineSearch: 12 00:37:46 -170.628733 0.000596 LBFGSLineSearch: 13 00:37:48 -170.628733 0.000558 LBFGSLineSearch: 14 00:37:49 -170.628733 0.000096 LBFGSLineSearch: 15 00:37:50 -170.628733 0.000002 Minimization converged after 15 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:00 -171.547301 0.045929 LBFGSLineSearch: 1 00:38:00 -171.548298 0.013441 LBFGSLineSearch: 2 00:38:01 -171.548319 0.006975 LBFGSLineSearch: 3 00:38:01 -171.548337 0.007940 LBFGSLineSearch: 4 00:38:02 -171.548348 0.004343 LBFGSLineSearch: 5 00:38:03 -171.548357 0.003442 LBFGSLineSearch: 6 00:38:04 -171.548362 0.004684 LBFGSLineSearch: 7 00:38:04 -171.548364 0.002398 LBFGSLineSearch: 8 00:38:05 -171.548365 0.001033 LBFGSLineSearch: 9 00:38:05 -171.548365 0.000737 LBFGSLineSearch: 10 00:38:06 -171.548366 0.000320 LBFGSLineSearch: 11 00:38:07 -171.548366 0.000202 LBFGSLineSearch: 12 00:38:07 -171.548366 0.000095 LBFGSLineSearch: 13 00:38:09 -171.548366 0.000004 Minimization converged after 13 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:19 -172.469068 0.046036 LBFGSLineSearch: 1 00:38:19 -172.470077 0.013455 LBFGSLineSearch: 2 00:38:19 -172.470099 0.007073 LBFGSLineSearch: 3 00:38:20 -172.470118 0.007849 LBFGSLineSearch: 4 00:38:20 -172.470130 0.004429 LBFGSLineSearch: 5 00:38:20 -172.470138 0.003315 LBFGSLineSearch: 6 00:38:21 -172.470142 0.004666 LBFGSLineSearch: 7 00:38:21 -172.470146 0.002165 LBFGSLineSearch: 8 00:38:22 -172.470147 0.001099 LBFGSLineSearch: 9 00:38:24 -172.470147 0.000880 LBFGSLineSearch: 10 00:38:25 -172.470147 0.000738 LBFGSLineSearch: 11 00:38:26 -172.470148 0.000203 LBFGSLineSearch: 12 00:38:26 -172.470148 0.000010 Minimization converged after 12 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:38 -173.393014 0.046145 LBFGSLineSearch: 1 00:38:38 -173.394036 0.013475 LBFGSLineSearch: 2 00:38:40 -173.394059 0.007198 LBFGSLineSearch: 3 00:38:41 -173.394078 0.007743 LBFGSLineSearch: 4 00:38:41 -173.394090 0.004508 LBFGSLineSearch: 5 00:38:41 -173.394099 0.003198 LBFGSLineSearch: 6 00:38:41 -173.394102 0.005316 LBFGSLineSearch: 7 00:38:42 -173.394108 0.001327 LBFGSLineSearch: 8 00:38:42 -173.394108 0.000896 LBFGSLineSearch: 9 00:38:42 -173.394109 0.000360 LBFGSLineSearch: 10 00:38:43 -173.394109 0.000164 LBFGSLineSearch: 11 00:38:43 -173.394109 0.000029 LBFGSLineSearch: 12 00:38:43 -173.394109 0.000000 Minimization converged after 12 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:54 -174.319170 0.046253 LBFGSLineSearch: 1 00:38:55 -174.320204 0.013513 LBFGSLineSearch: 2 00:38:55 -174.320229 0.007306 LBFGSLineSearch: 3 00:38:55 -174.320248 0.007652 LBFGSLineSearch: 4 00:38:55 -174.320261 0.004595 LBFGSLineSearch: 5 00:38:56 -174.320270 0.003058 LBFGSLineSearch: 6 00:38:56 -174.320273 0.005366 LBFGSLineSearch: 7 00:38:57 -174.320280 0.001257 LBFGSLineSearch: 8 00:38:57 -174.320280 0.000437 LBFGSLineSearch: 9 00:38:57 -174.320280 0.000357 LBFGSLineSearch: 10 00:38:57 -174.320280 0.000196 LBFGSLineSearch: 11 00:38:57 -174.320280 0.000008 Minimization converged after 11 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:08 -175.247568 0.046366 LBFGSLineSearch: 1 00:39:09 -175.248614 0.013496 LBFGSLineSearch: 2 00:39:10 -175.248641 0.007418 LBFGSLineSearch: 3 00:39:10 -175.248661 0.007526 LBFGSLineSearch: 4 00:39:11 -175.248674 0.004682 LBFGSLineSearch: 5 00:39:12 -175.248684 0.002923 LBFGSLineSearch: 6 00:39:12 -175.248686 0.005300 LBFGSLineSearch: 7 00:39:12 -175.248693 0.001357 LBFGSLineSearch: 8 00:39:12 -175.248694 0.001074 LBFGSLineSearch: 9 00:39:13 -175.248694 0.000818 LBFGSLineSearch: 10 00:39:13 -175.248694 0.000272 LBFGSLineSearch: 11 00:39:13 -175.248694 0.000079 LBFGSLineSearch: 12 00:39:13 -175.248694 0.000004 Minimization converged after 12 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:23 -176.178240 0.046478 LBFGSLineSearch: 1 00:39:25 -176.179299 0.013561 LBFGSLineSearch: 2 00:39:26 -176.179328 0.007552 LBFGSLineSearch: 3 00:39:26 -176.179349 0.007446 LBFGSLineSearch: 4 00:39:26 -176.179363 0.004762 LBFGSLineSearch: 5 00:39:26 -176.179373 0.002826 LBFGSLineSearch: 6 00:39:26 -176.179375 0.005256 LBFGSLineSearch: 7 00:39:27 -176.179382 0.001891 LBFGSLineSearch: 8 00:39:27 -176.179383 0.001096 LBFGSLineSearch: 9 00:39:27 -176.179383 0.000764 LBFGSLineSearch: 10 00:39:27 -176.179383 0.000320 LBFGSLineSearch: 11 00:39:27 -176.179383 0.000228 LBFGSLineSearch: 12 00:39:28 -176.179383 0.000096 LBFGSLineSearch: 13 00:39:28 -176.179383 0.000023 LBFGSLineSearch: 14 00:39:28 -176.179383 0.000004 Minimization converged after 14 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:40 -177.111222 0.046593 LBFGSLineSearch: 1 00:39:40 -177.112294 0.013589 LBFGSLineSearch: 2 00:39:40 -177.112325 0.007678 LBFGSLineSearch: 3 00:39:40 -177.112346 0.007349 LBFGSLineSearch: 4 00:39:41 -177.112361 0.004845 LBFGSLineSearch: 5 00:39:41 -177.112371 0.002947 LBFGSLineSearch: 6 00:39:42 -177.112373 0.005219 LBFGSLineSearch: 7 00:39:43 -177.112380 0.002254 LBFGSLineSearch: 8 00:39:44 -177.112381 0.001103 LBFGSLineSearch: 9 00:39:44 -177.112382 0.000674 LBFGSLineSearch: 10 00:39:45 -177.112382 0.000306 LBFGSLineSearch: 11 00:39:45 -177.112382 0.000233 LBFGSLineSearch: 12 00:39:45 -177.112382 0.000111 LBFGSLineSearch: 13 00:39:46 -177.112382 0.000018 LBFGSLineSearch: 14 00:39:46 -177.112382 0.000005 Minimization converged after 14 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:55 -178.046547 0.046709 LBFGSLineSearch: 1 00:39:56 -178.047633 0.013615 LBFGSLineSearch: 2 00:39:57 -178.047666 0.007811 LBFGSLineSearch: 3 00:39:58 -178.047688 0.007256 LBFGSLineSearch: 4 00:39:59 -178.047703 0.004929 LBFGSLineSearch: 5 00:40:00 -178.047714 0.003114 LBFGSLineSearch: 6 00:40:00 -178.047716 0.005200 LBFGSLineSearch: 7 00:40:01 -178.047723 0.002502 LBFGSLineSearch: 8 00:40:01 -178.047725 0.001109 LBFGSLineSearch: 9 00:40:01 -178.047725 0.000611 LBFGSLineSearch: 10 00:40:02 -178.047725 0.000313 LBFGSLineSearch: 11 00:40:02 -178.047725 0.000237 LBFGSLineSearch: 12 00:40:03 -178.047725 0.000119 LBFGSLineSearch: 13 00:40:03 -178.047725 0.000022 LBFGSLineSearch: 14 00:40:04 -178.047725 0.000006 Minimization converged after 14 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:12 -178.984253 0.046827 LBFGSLineSearch: 1 00:40:13 -178.985352 0.013640 LBFGSLineSearch: 2 00:40:13 -178.985388 0.007950 LBFGSLineSearch: 3 00:40:14 -178.985411 0.007168 LBFGSLineSearch: 4 00:40:15 -178.985426 0.005012 LBFGSLineSearch: 5 00:40:15 -178.985437 0.003239 LBFGSLineSearch: 6 00:40:16 -178.985440 0.005156 LBFGSLineSearch: 7 00:40:17 -178.985448 0.001360 LBFGSLineSearch: 8 00:40:17 -178.985449 0.000644 LBFGSLineSearch: 9 00:40:18 -178.985449 0.000405 LBFGSLineSearch: 10 00:40:18 -178.985449 0.000302 LBFGSLineSearch: 11 00:40:18 -178.985449 0.000179 LBFGSLineSearch: 12 00:40:19 -178.985449 0.000036 LBFGSLineSearch: 13 00:40:20 -178.985449 0.000012 LBFGSLineSearch: 14 00:40:22 -178.985449 0.000006 Minimization converged after 14 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:31 -179.924376 0.046948 LBFGSLineSearch: 1 00:40:31 -179.925489 0.013669 LBFGSLineSearch: 2 00:40:31 -179.925529 0.008088 LBFGSLineSearch: 3 00:40:32 -179.925552 0.007221 LBFGSLineSearch: 4 00:40:32 -179.925568 0.005098 LBFGSLineSearch: 5 00:40:33 -179.925580 0.003347 LBFGSLineSearch: 6 00:40:34 -179.925582 0.005113 LBFGSLineSearch: 7 00:40:35 -179.925591 0.001432 LBFGSLineSearch: 8 00:40:36 -179.925592 0.001125 LBFGSLineSearch: 9 00:40:37 -179.925592 0.000386 LBFGSLineSearch: 10 00:40:39 -179.925592 0.000023 LBFGSLineSearch: 11 00:40:41 -179.925592 0.000015 LBFGSLineSearch: 12 00:40:42 -179.925592 0.000000 Minimization converged after 12 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:51 -180.866957 0.047068 LBFGSLineSearch: 1 00:40:52 -180.868084 0.013704 LBFGSLineSearch: 2 00:40:53 -180.868127 0.008219 LBFGSLineSearch: 3 00:40:54 -180.868151 0.007357 LBFGSLineSearch: 4 00:40:54 -180.868168 0.005183 LBFGSLineSearch: 5 00:40:55 -180.868180 0.003450 LBFGSLineSearch: 6 00:40:56 -180.868182 0.005078 LBFGSLineSearch: 7 00:40:57 -180.868191 0.001531 LBFGSLineSearch: 8 00:40:58 -180.868192 0.001292 LBFGSLineSearch: 9 00:40:59 -180.868192 0.000394 LBFGSLineSearch: 10 00:41:00 -180.868193 0.000026 LBFGSLineSearch: 11 00:41:01 -180.868193 0.000017 LBFGSLineSearch: 12 00:41:02 -180.868193 0.000000 Minimization converged after 12 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:10 -181.812035 0.047192 LBFGSLineSearch: 1 00:41:12 -181.813176 0.013736 LBFGSLineSearch: 2 00:41:14 -181.813222 0.008370 LBFGSLineSearch: 3 00:41:19 -181.813248 0.007490 LBFGSLineSearch: 4 00:41:22 -181.813265 0.005270 LBFGSLineSearch: 5 00:41:23 -181.813277 0.003536 LBFGSLineSearch: 6 00:41:24 -181.813280 0.005046 LBFGSLineSearch: 7 00:41:26 -181.813290 0.001660 LBFGSLineSearch: 8 00:41:26 -181.813290 0.001221 LBFGSLineSearch: 9 00:41:26 -181.813291 0.000998 LBFGSLineSearch: 10 00:41:27 -181.813291 0.000330 LBFGSLineSearch: 11 00:41:27 -181.813291 0.000144 LBFGSLineSearch: 12 00:41:27 -181.813291 0.000041 LBFGSLineSearch: 13 00:41:27 -181.813291 0.000013 LBFGSLineSearch: 14 00:41:28 -181.813291 0.000000 Minimization converged after 14 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:36 -182.759652 0.047318 LBFGSLineSearch: 1 00:41:37 -182.760808 0.013768 LBFGSLineSearch: 2 00:41:37 -182.760857 0.008528 LBFGSLineSearch: 3 00:41:37 -182.760884 0.007623 LBFGSLineSearch: 4 00:41:37 -182.760902 0.005359 LBFGSLineSearch: 5 00:41:38 -182.760915 0.003607 LBFGSLineSearch: 6 00:41:38 -182.760918 0.005018 LBFGSLineSearch: 7 00:41:38 -182.760927 0.001833 LBFGSLineSearch: 8 00:41:39 -182.760928 0.001247 LBFGSLineSearch: 9 00:41:39 -182.760928 0.001079 LBFGSLineSearch: 10 00:41:39 -182.760929 0.000336 LBFGSLineSearch: 11 00:41:40 -182.760929 0.000149 LBFGSLineSearch: 12 00:41:40 -182.760929 0.000038 LBFGSLineSearch: 13 00:41:40 -182.760929 0.000014 LBFGSLineSearch: 14 00:41:41 -182.760929 0.000000 Minimization converged after 14 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:50 -183.709851 0.047446 LBFGSLineSearch: 1 00:41:51 -183.711022 0.013802 LBFGSLineSearch: 2 00:41:52 -183.711076 0.008692 LBFGSLineSearch: 3 00:41:54 -183.711103 0.007757 LBFGSLineSearch: 4 00:41:55 -183.711122 0.005449 LBFGSLineSearch: 5 00:41:55 -183.711135 0.003661 LBFGSLineSearch: 6 00:41:56 -183.711138 0.003992 LBFGSLineSearch: 7 00:41:56 -183.711141 0.005585 LBFGSLineSearch: 8 00:41:56 -183.711149 0.001335 LBFGSLineSearch: 9 00:41:56 -183.711149 0.001000 LBFGSLineSearch: 10 00:41:57 -183.711150 0.000342 LBFGSLineSearch: 11 00:41:57 -183.711150 0.000152 LBFGSLineSearch: 12 00:41:57 -183.711150 0.000042 LBFGSLineSearch: 13 00:41:57 -183.711150 0.000015 LBFGSLineSearch: 14 00:41:58 -183.711150 0.000000 Minimization converged after 14 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:07 -184.662677 0.047576 LBFGSLineSearch: 1 00:42:07 -184.663863 0.013837 LBFGSLineSearch: 2 00:42:08 -184.663922 0.008863 LBFGSLineSearch: 3 00:42:08 -184.663951 0.007892 LBFGSLineSearch: 4 00:42:08 -184.663970 0.005543 LBFGSLineSearch: 5 00:42:09 -184.663984 0.003720 LBFGSLineSearch: 6 00:42:09 -184.663987 0.004055 LBFGSLineSearch: 7 00:42:10 -184.663990 0.005594 LBFGSLineSearch: 8 00:42:10 -184.663998 0.001392 LBFGSLineSearch: 9 00:42:11 -184.663999 0.001208 LBFGSLineSearch: 10 00:42:11 -184.663999 0.000825 LBFGSLineSearch: 11 00:42:12 -184.663999 0.000370 LBFGSLineSearch: 12 00:42:12 -184.663999 0.000276 LBFGSLineSearch: 13 00:42:12 -184.663999 0.000190 LBFGSLineSearch: 14 00:42:13 -184.663999 0.000115 LBFGSLineSearch: 15 00:42:13 -184.663999 0.000024 LBFGSLineSearch: 16 00:42:13 -184.663999 0.000011 LBFGSLineSearch: 17 00:42:13 -184.663999 0.000003 Minimization converged after 17 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:21 -185.618178 0.047709 LBFGSLineSearch: 1 00:42:21 -185.619378 0.013861 LBFGSLineSearch: 2 00:42:22 -185.619441 0.009035 LBFGSLineSearch: 3 00:42:22 -185.619471 0.007997 LBFGSLineSearch: 4 00:42:23 -185.619491 0.005619 LBFGSLineSearch: 5 00:42:23 -185.619505 0.003945 LBFGSLineSearch: 6 00:42:23 -185.619508 0.004165 LBFGSLineSearch: 7 00:42:24 -185.619511 0.005931 LBFGSLineSearch: 8 00:42:24 -185.619520 0.001613 LBFGSLineSearch: 9 00:42:24 -185.619521 0.001432 LBFGSLineSearch: 10 00:42:24 -185.619521 0.000686 LBFGSLineSearch: 11 00:42:25 -185.619521 0.000277 LBFGSLineSearch: 12 00:42:25 -185.619521 0.000076 LBFGSLineSearch: 13 00:42:27 -185.619521 0.000026 LBFGSLineSearch: 14 00:42:27 -185.619521 0.000000 Minimization converged after 14 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:38 -186.576393 0.047844 LBFGSLineSearch: 1 00:42:38 -186.577606 0.013913 LBFGSLineSearch: 2 00:42:38 -186.577671 0.009160 LBFGSLineSearch: 3 00:42:38 -186.577701 0.008030 LBFGSLineSearch: 4 00:42:38 -186.577721 0.005623 LBFGSLineSearch: 5 00:42:39 -186.577735 0.004308 LBFGSLineSearch: 6 00:42:39 -186.577738 0.006016 LBFGSLineSearch: 7 00:42:39 -186.577751 0.002339 LBFGSLineSearch: 8 00:42:39 -186.577752 0.000799 LBFGSLineSearch: 9 00:42:40 -186.577752 0.000606 LBFGSLineSearch: 10 00:42:40 -186.577752 0.000323 LBFGSLineSearch: 11 00:42:40 -186.577752 0.000053 LBFGSLineSearch: 12 00:42:41 -186.577752 0.000010 LBFGSLineSearch: 13 00:42:41 -186.577752 0.000000 Minimization converged after 13 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:54 -187.537347 0.047980 LBFGSLineSearch: 1 00:42:54 -187.538569 0.013954 LBFGSLineSearch: 2 00:42:55 -187.538634 0.009254 LBFGSLineSearch: 3 00:42:55 -187.538665 0.008048 LBFGSLineSearch: 4 00:42:55 -187.538685 0.005557 LBFGSLineSearch: 5 00:42:56 -187.538699 0.004260 LBFGSLineSearch: 6 00:42:56 -187.538702 0.006680 LBFGSLineSearch: 7 00:42:56 -187.538711 0.003551 LBFGSLineSearch: 8 00:42:56 -187.538715 0.002443 LBFGSLineSearch: 9 00:42:57 -187.538716 0.001855 LBFGSLineSearch: 10 00:42:57 -187.538717 0.001228 LBFGSLineSearch: 11 00:42:57 -187.538717 0.000611 LBFGSLineSearch: 12 00:42:57 -187.538717 0.000343 LBFGSLineSearch: 13 00:42:57 -187.538718 0.000128 LBFGSLineSearch: 14 00:42:58 -187.538718 0.000046 LBFGSLineSearch: 15 00:42:58 -187.538718 0.000015 LBFGSLineSearch: 16 00:42:58 -187.538718 0.000000 Minimization converged after 16 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:07 -188.501056 0.048117 LBFGSLineSearch: 1 00:43:08 -188.502284 0.013997 LBFGSLineSearch: 2 00:43:08 -188.502349 0.009320 LBFGSLineSearch: 3 00:43:09 -188.502380 0.008111 LBFGSLineSearch: 4 00:43:09 -188.502401 0.005438 LBFGSLineSearch: 5 00:43:10 -188.502413 0.004315 LBFGSLineSearch: 6 00:43:12 -188.502417 0.007615 LBFGSLineSearch: 7 00:43:13 -188.502428 0.002961 LBFGSLineSearch: 8 00:43:13 -188.502431 0.003219 LBFGSLineSearch: 9 00:43:14 -188.502434 0.001133 LBFGSLineSearch: 10 00:43:14 -188.502435 0.000324 LBFGSLineSearch: 11 00:43:15 -188.502435 0.000082 LBFGSLineSearch: 12 00:43:15 -188.502435 0.000035 LBFGSLineSearch: 13 00:43:16 -188.502435 0.000000 Minimization converged after 13 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:25 -189.467533 0.048255 LBFGSLineSearch: 1 00:43:26 -189.468765 0.014044 LBFGSLineSearch: 2 00:43:27 -189.468830 0.009371 LBFGSLineSearch: 3 00:43:28 -189.468862 0.008223 LBFGSLineSearch: 4 00:43:28 -189.468884 0.005298 LBFGSLineSearch: 5 00:43:29 -189.468895 0.005099 LBFGSLineSearch: 6 00:43:29 -189.468901 0.008429 LBFGSLineSearch: 7 00:43:30 -189.468911 0.003768 LBFGSLineSearch: 8 00:43:30 -189.468916 0.002314 LBFGSLineSearch: 9 00:43:31 -189.468919 0.001391 LBFGSLineSearch: 10 00:43:31 -189.468919 0.001090 LBFGSLineSearch: 11 00:43:33 -189.468919 0.000893 LBFGSLineSearch: 12 00:43:36 -189.468920 0.000090 LBFGSLineSearch: 13 00:43:38 -189.468920 0.000070 LBFGSLineSearch: 14 00:43:40 -189.468920 0.000018 LBFGSLineSearch: 15 00:43:42 -189.468920 0.000000 Minimization converged after 15 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:51 -190.436794 0.048394 LBFGSLineSearch: 1 00:43:51 -190.438029 0.014092 LBFGSLineSearch: 2 00:43:51 -190.438094 0.009417 LBFGSLineSearch: 3 00:43:52 -190.438129 0.008349 LBFGSLineSearch: 4 00:43:52 -190.438153 0.005179 LBFGSLineSearch: 5 00:43:52 -190.438161 0.005406 LBFGSLineSearch: 6 00:43:53 -190.438165 0.005893 LBFGSLineSearch: 7 00:43:54 -190.438170 0.006159 LBFGSLineSearch: 8 00:43:55 -190.438182 0.004049 LBFGSLineSearch: 9 00:43:56 -190.438190 0.001300 LBFGSLineSearch: 10 00:43:57 -190.438190 0.001026 LBFGSLineSearch: 11 00:43:57 -190.438190 0.000344 LBFGSLineSearch: 12 00:43:58 -190.438190 0.000099 LBFGSLineSearch: 13 00:43:58 -190.438190 0.000134 LBFGSLineSearch: 14 00:43:59 -190.438190 0.000011 LBFGSLineSearch: 15 00:44:00 -190.438190 0.000000 Minimization converged after 15 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:09 -191.408861 0.048534 LBFGSLineSearch: 1 00:44:09 -191.410097 0.014144 LBFGSLineSearch: 2 00:44:10 -191.410163 0.009466 LBFGSLineSearch: 3 00:44:10 -191.410201 0.008460 LBFGSLineSearch: 4 00:44:10 -191.410227 0.005110 LBFGSLineSearch: 5 00:44:10 -191.410238 0.005626 LBFGSLineSearch: 6 00:44:10 -191.410241 0.006303 LBFGSLineSearch: 7 00:44:11 -191.410257 0.004229 LBFGSLineSearch: 8 00:44:11 -191.410266 0.002996 LBFGSLineSearch: 9 00:44:12 -191.410267 0.001623 LBFGSLineSearch: 10 00:44:13 -191.410268 0.001026 LBFGSLineSearch: 11 00:44:13 -191.410268 0.001201 LBFGSLineSearch: 12 00:44:13 -191.410268 0.000111 LBFGSLineSearch: 13 00:44:14 -191.410268 0.000023 LBFGSLineSearch: 14 00:44:14 -191.410268 0.000000 Minimization converged after 14 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:24 -192.383758 0.048675 LBFGSLineSearch: 1 00:44:24 -192.384996 0.014198 LBFGSLineSearch: 2 00:44:24 -192.385065 0.010991 LBFGSLineSearch: 3 00:44:24 -192.385107 0.008682 LBFGSLineSearch: 4 00:44:25 -192.385135 0.005431 LBFGSLineSearch: 5 00:44:27 -192.385148 0.005846 LBFGSLineSearch: 6 00:44:27 -192.385151 0.006381 LBFGSLineSearch: 7 00:44:28 -192.385165 0.005086 LBFGSLineSearch: 8 00:44:28 -192.385169 0.004331 LBFGSLineSearch: 9 00:44:29 -192.385173 0.005926 LBFGSLineSearch: 10 00:44:29 -192.385179 0.001075 LBFGSLineSearch: 11 00:44:31 -192.385180 0.000415 LBFGSLineSearch: 12 00:44:32 -192.385180 0.000119 LBFGSLineSearch: 13 00:44:33 -192.385180 0.000035 LBFGSLineSearch: 14 00:44:33 -192.385180 0.000001 Minimization converged after 14 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:41 -193.361519 0.048817 LBFGSLineSearch: 1 00:44:42 -193.362759 0.014252 LBFGSLineSearch: 2 00:44:42 -193.362832 0.012755 LBFGSLineSearch: 3 00:44:43 -193.362879 0.009049 LBFGSLineSearch: 4 00:44:44 -193.362907 0.006216 LBFGSLineSearch: 5 00:44:46 -193.362923 0.006062 LBFGSLineSearch: 6 00:44:47 -193.362927 0.006324 LBFGSLineSearch: 7 00:44:47 -193.362944 0.004697 LBFGSLineSearch: 8 00:44:47 -193.362947 0.005951 LBFGSLineSearch: 9 00:44:48 -193.362955 0.002602 LBFGSLineSearch: 10 00:44:48 -193.362957 0.001145 LBFGSLineSearch: 11 00:44:49 -193.362957 0.000867 LBFGSLineSearch: 12 00:44:50 -193.362958 0.000127 LBFGSLineSearch: 13 00:44:50 -193.362958 0.000006 Minimization converged after 13 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:59 -194.342180 0.048962 LBFGSLineSearch: 1 00:45:00 -194.343422 0.016528 LBFGSLineSearch: 2 00:45:00 -194.343500 0.014471 LBFGSLineSearch: 3 00:45:00 -194.343553 0.008923 LBFGSLineSearch: 4 00:45:01 -194.343583 0.006953 LBFGSLineSearch: 5 00:45:02 -194.343601 0.004160 LBFGSLineSearch: 6 00:45:03 -194.343604 0.007988 LBFGSLineSearch: 7 00:45:04 -194.343624 0.005112 LBFGSLineSearch: 8 00:45:05 -194.343629 0.003288 LBFGSLineSearch: 9 00:45:06 -194.343636 0.001585 LBFGSLineSearch: 10 00:45:07 -194.343637 0.001182 LBFGSLineSearch: 11 00:45:08 -194.343638 0.000140 LBFGSLineSearch: 12 00:45:08 -194.343638 0.000093 LBFGSLineSearch: 13 00:45:09 -194.343638 0.000001 Minimization converged after 13 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:17 -195.325784 0.049107 LBFGSLineSearch: 1 00:45:18 -195.327028 0.018988 LBFGSLineSearch: 2 00:45:18 -195.327113 0.016153 LBFGSLineSearch: 3 00:45:18 -195.327162 0.009461 LBFGSLineSearch: 4 00:45:19 -195.327193 0.006701 LBFGSLineSearch: 5 00:45:19 -195.327206 0.006875 LBFGSLineSearch: 6 00:45:20 -195.327217 0.005764 LBFGSLineSearch: 7 00:45:21 -195.327224 0.006071 LBFGSLineSearch: 8 00:45:21 -195.327228 0.006434 LBFGSLineSearch: 9 00:45:23 -195.327232 0.006414 LBFGSLineSearch: 10 00:45:25 -195.327249 0.005107 LBFGSLineSearch: 11 00:45:25 -195.327256 0.004567 LBFGSLineSearch: 12 00:45:26 -195.327263 0.001343 LBFGSLineSearch: 13 00:45:26 -195.327264 0.000956 LBFGSLineSearch: 14 00:45:27 -195.327264 0.000653 LBFGSLineSearch: 15 00:45:28 -195.327264 0.000303 LBFGSLineSearch: 16 00:45:28 -195.327264 0.000183 LBFGSLineSearch: 17 00:45:29 -195.327264 0.000077 LBFGSLineSearch: 18 00:45:30 -195.327264 0.000056 LBFGSLineSearch: 19 00:45:30 -195.327264 0.000010 LBFGSLineSearch: 20 00:45:31 -195.327264 0.000000 Minimization converged after 20 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:40 -196.312379 0.049256 LBFGSLineSearch: 1 00:45:41 -196.313627 0.021353 LBFGSLineSearch: 2 00:45:41 -196.313719 0.017736 LBFGSLineSearch: 3 00:45:41 -196.313777 0.009519 LBFGSLineSearch: 4 00:45:41 -196.313807 0.006690 LBFGSLineSearch: 5 00:45:41 -196.313825 0.009197 LBFGSLineSearch: 6 00:45:42 -196.313842 0.006128 LBFGSLineSearch: 7 00:45:42 -196.313845 0.006463 LBFGSLineSearch: 8 00:45:44 -196.313855 0.005556 LBFGSLineSearch: 9 00:45:46 -196.313866 0.005936 LBFGSLineSearch: 10 00:45:48 -196.313876 0.004826 LBFGSLineSearch: 11 00:45:49 -196.313879 0.004444 LBFGSLineSearch: 12 00:45:50 -196.313882 0.003877 LBFGSLineSearch: 13 00:45:51 -196.313884 0.000590 LBFGSLineSearch: 14 00:45:52 -196.313884 0.000481 LBFGSLineSearch: 15 00:45:53 -196.313884 0.000199 LBFGSLineSearch: 16 00:45:53 -196.313884 0.000075 LBFGSLineSearch: 17 00:45:53 -196.313884 0.000054 LBFGSLineSearch: 18 00:45:54 -196.313884 0.000008 Minimization converged after 18 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:03 -197.302019 0.049413 LBFGSLineSearch: 1 00:46:04 -197.303272 0.023562 LBFGSLineSearch: 2 00:46:04 -197.303373 0.019202 LBFGSLineSearch: 3 00:46:04 -197.303443 0.009399 LBFGSLineSearch: 4 00:46:04 -197.303471 0.007252 LBFGSLineSearch: 5 00:46:05 -197.303491 0.009880 LBFGSLineSearch: 6 00:46:05 -197.303509 0.006371 LBFGSLineSearch: 7 00:46:05 -197.303513 0.004390 LBFGSLineSearch: 8 00:46:06 -197.303526 0.004495 LBFGSLineSearch: 9 00:46:06 -197.303530 0.004620 LBFGSLineSearch: 10 00:46:07 -197.303534 0.007179 LBFGSLineSearch: 11 00:46:08 -197.303550 0.003171 LBFGSLineSearch: 12 00:46:08 -197.303551 0.002091 LBFGSLineSearch: 13 00:46:08 -197.303552 0.001202 LBFGSLineSearch: 14 00:46:09 -197.303552 0.000486 LBFGSLineSearch: 15 00:46:10 -197.303552 0.000086 LBFGSLineSearch: 16 00:46:11 -197.303552 0.000075 LBFGSLineSearch: 17 00:46:12 -197.303552 0.000000 Minimization converged after 17 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:21 -198.294763 0.049561 LBFGSLineSearch: 1 00:46:22 -198.296022 0.025722 LBFGSLineSearch: 2 00:46:22 -198.296167 0.015620 LBFGSLineSearch: 3 00:46:23 -198.296238 0.008299 LBFGSLineSearch: 4 00:46:23 -198.296271 0.008395 LBFGSLineSearch: 5 00:46:24 -198.296290 0.004867 LBFGSLineSearch: 6 00:46:24 -198.296301 0.003717 LBFGSLineSearch: 7 00:46:25 -198.296303 0.004602 LBFGSLineSearch: 8 00:46:25 -198.296309 0.002950 LBFGSLineSearch: 9 00:46:26 -198.296325 0.001361 LBFGSLineSearch: 10 00:46:28 -198.296327 0.001244 LBFGSLineSearch: 11 00:46:29 -198.296327 0.001200 LBFGSLineSearch: 12 00:46:29 -198.296327 0.000803 LBFGSLineSearch: 13 00:46:31 -198.296327 0.000081 LBFGSLineSearch: 14 00:46:34 -198.296327 0.000054 LBFGSLineSearch: 15 00:46:35 -198.296327 0.000000 Minimization converged after 15 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:43 -199.290677 0.049717 LBFGSLineSearch: 1 00:46:46 -199.291942 0.027665 LBFGSLineSearch: 2 00:46:49 -199.292109 0.016280 LBFGSLineSearch: 3 00:46:51 -199.292188 0.010007 LBFGSLineSearch: 4 00:46:53 -199.292239 0.005936 LBFGSLineSearch: 5 00:46:53 -199.292250 0.005824 LBFGSLineSearch: 6 00:46:54 -199.292253 0.005193 LBFGSLineSearch: 7 00:46:54 -199.292261 0.003030 LBFGSLineSearch: 8 00:46:54 -199.292262 0.002607 LBFGSLineSearch: 9 00:46:54 -199.292263 0.002421 LBFGSLineSearch: 10 00:46:55 -199.292265 0.002182 LBFGSLineSearch: 11 00:46:55 -199.292275 0.001375 LBFGSLineSearch: 12 00:46:55 -199.292275 0.000816 LBFGSLineSearch: 13 00:46:55 -199.292276 0.000672 LBFGSLineSearch: 14 00:46:55 -199.292276 0.000019 LBFGSLineSearch: 15 00:46:56 -199.292276 0.000003 Minimization converged after 15 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:08 -200.289839 0.049878 LBFGSLineSearch: 1 00:47:08 -200.291113 0.029399 LBFGSLineSearch: 2 00:47:09 -200.291299 0.017203 LBFGSLineSearch: 3 00:47:09 -200.291385 0.011613 LBFGSLineSearch: 4 00:47:10 -200.291450 0.004386 LBFGSLineSearch: 5 00:47:10 -200.291459 0.006707 LBFGSLineSearch: 6 00:47:10 -200.291464 0.005191 LBFGSLineSearch: 7 00:47:11 -200.291470 0.002324 LBFGSLineSearch: 8 00:47:11 -200.291472 0.002096 LBFGSLineSearch: 9 00:47:11 -200.291472 0.001983 LBFGSLineSearch: 10 00:47:12 -200.291472 0.001672 LBFGSLineSearch: 11 00:47:12 -200.291480 0.000749 LBFGSLineSearch: 12 00:47:12 -200.291480 0.000302 LBFGSLineSearch: 13 00:47:13 -200.291480 0.000038 LBFGSLineSearch: 14 00:47:14 -200.291480 0.000006 Minimization converged after 14 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:26 -201.292338 0.050044 LBFGSLineSearch: 1 00:47:26 -201.293623 0.030964 LBFGSLineSearch: 2 00:47:27 -201.293825 0.017881 LBFGSLineSearch: 3 00:47:27 -201.293915 0.012032 LBFGSLineSearch: 4 00:47:27 -201.293986 0.004341 LBFGSLineSearch: 5 00:47:27 -201.293996 0.006940 LBFGSLineSearch: 6 00:47:28 -201.294002 0.005428 LBFGSLineSearch: 7 00:47:28 -201.294008 0.002473 LBFGSLineSearch: 8 00:47:28 -201.294010 0.002228 LBFGSLineSearch: 9 00:47:29 -201.294010 0.002104 LBFGSLineSearch: 10 00:47:29 -201.294011 0.001767 LBFGSLineSearch: 11 00:47:29 -201.294019 0.000684 LBFGSLineSearch: 12 00:47:29 -201.294019 0.000163 LBFGSLineSearch: 13 00:47:30 -201.294019 0.000044 LBFGSLineSearch: 14 00:47:30 -201.294019 0.000013 LBFGSLineSearch: 15 00:47:30 -201.294019 0.000000 Minimization converged after 15 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:39 -202.298254 0.050212 LBFGSLineSearch: 1 00:47:39 -202.299551 0.032220 LBFGSLineSearch: 2 00:47:40 -202.299769 0.018740 LBFGSLineSearch: 3 00:47:42 -202.299864 0.012466 LBFGSLineSearch: 4 00:47:42 -202.299941 0.004580 LBFGSLineSearch: 5 00:47:42 -202.299952 0.007182 LBFGSLineSearch: 6 00:47:43 -202.299960 0.005660 LBFGSLineSearch: 7 00:47:43 -202.299967 0.002632 LBFGSLineSearch: 8 00:47:43 -202.299968 0.002370 LBFGSLineSearch: 9 00:47:43 -202.299969 0.002233 LBFGSLineSearch: 10 00:47:44 -202.299969 0.001868 LBFGSLineSearch: 11 00:47:45 -202.299979 0.000595 LBFGSLineSearch: 12 00:47:45 -202.299979 0.000060 LBFGSLineSearch: 13 00:47:45 -202.299979 0.000040 LBFGSLineSearch: 14 00:47:46 -202.299979 0.000001 Minimization converged after 14 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:56 -203.307679 0.050385 LBFGSLineSearch: 1 00:47:57 -203.308992 0.033165 LBFGSLineSearch: 2 00:47:57 -203.309223 0.019794 LBFGSLineSearch: 3 00:47:57 -203.309326 0.012904 LBFGSLineSearch: 4 00:47:58 -203.309409 0.004885 LBFGSLineSearch: 5 00:47:59 -203.309422 0.007429 LBFGSLineSearch: 6 00:48:00 -203.309430 0.005879 LBFGSLineSearch: 7 00:48:00 -203.309438 0.002799 LBFGSLineSearch: 8 00:48:00 -203.309440 0.002522 LBFGSLineSearch: 9 00:48:01 -203.309440 0.002370 LBFGSLineSearch: 10 00:48:01 -203.309441 0.001974 LBFGSLineSearch: 11 00:48:01 -203.309452 0.000502 LBFGSLineSearch: 12 00:48:02 -203.309452 0.000051 LBFGSLineSearch: 13 00:48:02 -203.309452 0.000011 LBFGSLineSearch: 14 00:48:02 -203.309452 0.000000 Minimization converged after 14 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:13 -204.320715 0.050563 LBFGSLineSearch: 1 00:48:14 -204.322045 0.033745 LBFGSLineSearch: 2 00:48:14 -204.322289 0.021048 LBFGSLineSearch: 3 00:48:14 -204.322402 0.013359 LBFGSLineSearch: 4 00:48:15 -204.322492 0.005185 LBFGSLineSearch: 5 00:48:15 -204.322507 0.007684 LBFGSLineSearch: 6 00:48:15 -204.322516 0.006143 LBFGSLineSearch: 7 00:48:16 -204.322524 0.002982 LBFGSLineSearch: 8 00:48:16 -204.322526 0.002662 LBFGSLineSearch: 9 00:48:17 -204.322527 0.002527 LBFGSLineSearch: 10 00:48:18 -204.322527 0.002266 LBFGSLineSearch: 11 00:48:18 -204.322539 0.000783 LBFGSLineSearch: 12 00:48:19 -204.322540 0.000437 LBFGSLineSearch: 13 00:48:19 -204.322540 0.000241 LBFGSLineSearch: 14 00:48:19 -204.322540 0.000051 LBFGSLineSearch: 15 00:48:19 -204.322540 0.000024 LBFGSLineSearch: 16 00:48:20 -204.322540 0.000013 LBFGSLineSearch: 17 00:48:20 -204.322540 0.000001 Minimization converged after 17 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:29 -205.337472 0.050747 LBFGSLineSearch: 1 00:48:30 -205.338824 0.033897 LBFGSLineSearch: 2 00:48:30 -205.339078 0.022478 LBFGSLineSearch: 3 00:48:30 -205.339205 0.013854 LBFGSLineSearch: 4 00:48:30 -205.339301 0.005417 LBFGSLineSearch: 5 00:48:31 -205.339318 0.007946 LBFGSLineSearch: 6 00:48:31 -205.339328 0.006452 LBFGSLineSearch: 7 00:48:31 -205.339337 0.003186 LBFGSLineSearch: 8 00:48:31 -205.339339 0.002864 LBFGSLineSearch: 9 00:48:32 -205.339340 0.002646 LBFGSLineSearch: 10 00:48:32 -205.339352 0.001297 LBFGSLineSearch: 11 00:48:32 -205.339355 0.000796 LBFGSLineSearch: 12 00:48:32 -205.339355 0.000391 LBFGSLineSearch: 13 00:48:32 -205.339356 0.000071 LBFGSLineSearch: 14 00:48:33 -205.339356 0.000059 LBFGSLineSearch: 15 00:48:33 -205.339356 0.000026 LBFGSLineSearch: 16 00:48:33 -205.339356 0.000005 Minimization converged after 16 steps. Pressure: -26.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:41 -206.358074 0.050937 LBFGSLineSearch: 1 00:48:42 -206.359451 0.033540 LBFGSLineSearch: 2 00:48:42 -206.359713 0.023992 LBFGSLineSearch: 3 00:48:42 -206.359856 0.014386 LBFGSLineSearch: 4 00:48:43 -206.359959 0.005592 LBFGSLineSearch: 5 00:48:43 -206.359979 0.008217 LBFGSLineSearch: 6 00:48:43 -206.359990 0.006765 LBFGSLineSearch: 7 00:48:43 -206.360000 0.003417 LBFGSLineSearch: 8 00:48:43 -206.360002 0.003104 LBFGSLineSearch: 9 00:48:44 -206.360004 0.002813 LBFGSLineSearch: 10 00:48:44 -206.360017 0.001318 LBFGSLineSearch: 11 00:48:44 -206.360021 0.001112 LBFGSLineSearch: 12 00:48:44 -206.360021 0.000572 LBFGSLineSearch: 13 00:48:44 -206.360021 0.000099 LBFGSLineSearch: 14 00:48:45 -206.360021 0.000082 LBFGSLineSearch: 15 00:48:45 -206.360021 0.000054 LBFGSLineSearch: 16 00:48:45 -206.360021 0.000007 Minimization converged after 16 steps. Pressure: -27.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:55 -207.382657 0.051139 LBFGSLineSearch: 1 00:48:56 -207.384063 0.032546 LBFGSLineSearch: 2 00:48:56 -207.384278 0.028357 LBFGSLineSearch: 3 00:48:56 -207.384435 0.014705 LBFGSLineSearch: 4 00:48:56 -207.384503 0.011170 LBFGSLineSearch: 5 00:48:57 -207.384561 0.018458 LBFGSLineSearch: 6 00:48:57 -207.384627 0.007885 LBFGSLineSearch: 7 00:48:58 -207.384636 0.007015 LBFGSLineSearch: 8 00:48:58 -207.384650 0.003206 LBFGSLineSearch: 9 00:48:58 -207.384653 0.003499 LBFGSLineSearch: 10 00:48:58 -207.384654 0.003372 LBFGSLineSearch: 11 00:48:59 -207.384656 0.002745 LBFGSLineSearch: 12 00:48:59 -207.384673 0.001195 LBFGSLineSearch: 13 00:48:59 -207.384674 0.001165 LBFGSLineSearch: 14 00:48:59 -207.384675 0.000661 LBFGSLineSearch: 15 00:49:00 -207.384675 0.000089 LBFGSLineSearch: 16 00:49:00 -207.384675 0.000038 LBFGSLineSearch: 17 00:49:00 -207.384675 0.000000 Minimization converged after 17 steps. Pressure: -27.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:49:10 -208.411372 0.051335 LBFGSLineSearch: 1 00:49:11 -208.412814 0.030802 LBFGSLineSearch: 2 00:49:11 -208.413043 0.027999 LBFGSLineSearch: 3 00:49:12 -208.413196 0.016461 LBFGSLineSearch: 4 00:49:12 -208.413280 0.011375 LBFGSLineSearch: 5 00:49:12 -208.413340 0.018681 LBFGSLineSearch: 6 00:49:13 -208.413414 0.007903 LBFGSLineSearch: 7 00:49:13 -208.413425 0.007547 LBFGSLineSearch: 8 00:49:14 -208.413443 0.003641 LBFGSLineSearch: 9 00:49:15 -208.413446 0.003968 LBFGSLineSearch: 10 00:49:16 -208.413448 0.002960 LBFGSLineSearch: 11 00:49:17 -208.413467 0.001447 LBFGSLineSearch: 12 00:49:17 -208.413468 0.001572 LBFGSLineSearch: 13 00:49:17 -208.413469 0.001047 LBFGSLineSearch: 14 00:49:18 -208.413470 0.000113 LBFGSLineSearch: 15 00:49:18 -208.413470 0.000015 LBFGSLineSearch: 16 00:49:18 -208.413470 0.000000 Minimization converged after 16 steps. Pressure: -28.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:49:25 -209.444392 0.051546 LBFGSLineSearch: 1 00:49:26 -209.445877 0.028031 LBFGSLineSearch: 2 00:49:26 -209.446122 0.026825 LBFGSLineSearch: 3 00:49:27 -209.446264 0.018062 LBFGSLineSearch: 4 00:49:27 -209.446372 0.011565 LBFGSLineSearch: 5 00:49:27 -209.446423 0.013827 LBFGSLineSearch: 6 00:49:28 -209.446470 0.013838 LBFGSLineSearch: 7 00:49:28 -209.446508 0.008469 LBFGSLineSearch: 8 00:49:28 -209.446526 0.008878 LBFGSLineSearch: 9 00:49:29 -209.446533 0.007454 LBFGSLineSearch: 10 00:49:29 -209.446540 0.005112 LBFGSLineSearch: 11 00:49:29 -209.446551 0.003571 LBFGSLineSearch: 12 00:49:29 -209.446553 0.004109 LBFGSLineSearch: 13 00:49:29 -209.446557 0.002836 LBFGSLineSearch: 14 00:49:30 -209.446569 0.003115 LBFGSLineSearch: 15 00:49:30 -209.446579 0.001526 LBFGSLineSearch: 16 00:49:30 -209.446579 0.001271 LBFGSLineSearch: 17 00:49:31 -209.446580 0.001145 LBFGSLineSearch: 18 00:49:31 -209.446580 0.000084 LBFGSLineSearch: 19 00:49:32 -209.446580 0.000046 LBFGSLineSearch: 20 00:49:32 -209.446580 0.000004 Minimization converged after 20 steps. Pressure: -28.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:49:42 -210.481913 0.051769 LBFGSLineSearch: 1 00:49:43 -210.483452 0.023863 LBFGSLineSearch: 2 00:49:43 -210.483723 0.024198 LBFGSLineSearch: 3 00:49:43 -210.483895 0.014991 LBFGSLineSearch: 4 00:49:44 -210.484032 0.015520 LBFGSLineSearch: 5 00:49:44 -210.484133 0.006105 LBFGSLineSearch: 6 00:49:44 -210.484145 0.008608 LBFGSLineSearch: 7 00:49:44 -210.484156 0.007877 LBFGSLineSearch: 8 00:49:44 -210.484173 0.004211 LBFGSLineSearch: 9 00:49:45 -210.484177 0.003551 LBFGSLineSearch: 10 00:49:45 -210.484180 0.003245 LBFGSLineSearch: 11 00:49:45 -210.484192 0.005763 LBFGSLineSearch: 12 00:49:45 -210.484204 0.002154 LBFGSLineSearch: 13 00:49:45 -210.484208 0.000647 LBFGSLineSearch: 14 00:49:46 -210.484208 0.000130 LBFGSLineSearch: 15 00:49:46 -210.484208 0.000113 LBFGSLineSearch: 16 00:49:46 -210.484208 0.000019 LBFGSLineSearch: 17 00:49:46 -210.484208 0.000000 Minimization converged after 17 steps. Pressure: -29.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:49:55 -211.524170 0.051998 LBFGSLineSearch: 1 00:49:56 -211.525779 0.018623 LBFGSLineSearch: 2 00:49:56 -211.526099 0.020536 LBFGSLineSearch: 3 00:49:56 -211.526254 0.015954 LBFGSLineSearch: 4 00:49:57 -211.526429 0.012302 LBFGSLineSearch: 5 00:49:57 -211.526512 0.005560 LBFGSLineSearch: 6 00:49:58 -211.526528 0.008153 LBFGSLineSearch: 7 00:49:58 -211.526539 0.007958 LBFGSLineSearch: 8 00:49:58 -211.526557 0.004439 LBFGSLineSearch: 9 00:49:59 -211.526563 0.003712 LBFGSLineSearch: 10 00:49:59 -211.526565 0.003606 LBFGSLineSearch: 11 00:50:00 -211.526594 0.002162 LBFGSLineSearch: 12 00:50:00 -211.526595 0.001753 LBFGSLineSearch: 13 00:50:00 -211.526598 0.000140 LBFGSLineSearch: 14 00:50:01 -211.526598 0.000097 LBFGSLineSearch: 15 00:50:01 -211.526598 0.000050 LBFGSLineSearch: 16 00:50:01 -211.526598 0.000003 Minimization converged after 16 steps. Pressure: -29.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:09 -212.571470 0.052244 LBFGSLineSearch: 1 00:50:09 -212.573180 0.022486 LBFGSLineSearch: 2 00:50:09 -212.573644 0.023315 LBFGSLineSearch: 3 00:50:10 -212.573817 0.020961 LBFGSLineSearch: 4 00:50:10 -212.574189 0.031147 LBFGSLineSearch: 5 00:50:11 -212.596012 0.228086 LBFGSLineSearch: 6 00:50:11 -212.596114 0.218186 LBFGSLineSearch: 7 00:50:11 -212.614960 0.136873 LBFGSLineSearch: 8 00:50:11 -212.621770 0.117274 LBFGSLineSearch: 9 00:50:12 -212.629748 0.046051 LBFGSLineSearch: 10 00:50:12 -212.630200 0.063707 LBFGSLineSearch: 11 00:50:12 -212.631414 0.006812 LBFGSLineSearch: 12 00:50:13 -212.631423 0.004261 LBFGSLineSearch: 13 00:50:13 -212.631443 0.003178 LBFGSLineSearch: 14 00:50:13 -212.631444 0.003427 LBFGSLineSearch: 15 00:50:13 -212.631453 0.003325 LBFGSLineSearch: 16 00:50:14 -212.631457 0.002499 LBFGSLineSearch: 17 00:50:14 -212.631469 0.001739 LBFGSLineSearch: 18 00:50:14 -212.631470 0.000176 LBFGSLineSearch: 19 00:50:14 -212.631470 0.000000 Minimization converged after 19 steps. Pressure: -30.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:24 -213.693806 0.053117 LBFGSLineSearch: 1 00:50:24 -213.696205 0.030829 LBFGSLineSearch: 2 00:50:24 -213.696631 0.012343 LBFGSLineSearch: 3 00:50:25 -213.696734 0.009747 LBFGSLineSearch: 4 00:50:25 -213.696779 0.010169 LBFGSLineSearch: 5 00:50:25 -213.696808 0.005483 LBFGSLineSearch: 6 00:50:26 -213.696836 0.006051 LBFGSLineSearch: 7 00:50:26 -213.696844 0.004570 LBFGSLineSearch: 8 00:50:26 -213.696853 0.004022 LBFGSLineSearch: 9 00:50:27 -213.696890 0.002050 LBFGSLineSearch: 10 00:50:27 -213.696895 0.002730 LBFGSLineSearch: 11 00:50:28 -213.696897 0.002128 LBFGSLineSearch: 12 00:50:28 -213.696901 0.000183 LBFGSLineSearch: 13 00:50:29 -213.696901 0.000011 LBFGSLineSearch: 14 00:50:29 -213.696901 0.000006 Minimization converged after 14 steps. Pressure: -30.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:38 -214.765488 0.053431 LBFGSLineSearch: 1 00:50:38 -214.767982 0.032101 LBFGSLineSearch: 2 00:50:38 -214.768451 0.013302 LBFGSLineSearch: 3 00:50:39 -214.768575 0.010390 LBFGSLineSearch: 4 00:50:39 -214.768628 0.010555 LBFGSLineSearch: 5 00:50:39 -214.768660 0.006065 LBFGSLineSearch: 6 00:50:39 -214.768692 0.006768 LBFGSLineSearch: 7 00:50:40 -214.768701 0.005161 LBFGSLineSearch: 8 00:50:40 -214.768715 0.004431 LBFGSLineSearch: 9 00:50:40 -214.768761 0.002454 LBFGSLineSearch: 10 00:50:41 -214.768768 0.003318 LBFGSLineSearch: 11 00:50:41 -214.768773 0.003054 LBFGSLineSearch: 12 00:50:42 -214.768780 0.000073 LBFGSLineSearch: 13 00:50:43 -214.768780 0.000016 LBFGSLineSearch: 14 00:50:43 -214.768780 0.000011 LBFGSLineSearch: 15 00:50:43 -214.768780 0.000000 Minimization converged after 15 steps. Pressure: -31.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:52 -215.844029 0.053762 LBFGSLineSearch: 1 00:50:52 -215.846628 0.033536 LBFGSLineSearch: 2 00:50:52 -215.847150 0.014436 LBFGSLineSearch: 3 00:50:53 -215.847301 0.011092 LBFGSLineSearch: 4 00:50:53 -215.847363 0.011018 LBFGSLineSearch: 5 00:50:53 -215.847401 0.006772 LBFGSLineSearch: 6 00:50:53 -215.847438 0.007654 LBFGSLineSearch: 7 00:50:54 -215.847447 0.005678 LBFGSLineSearch: 8 00:50:55 -215.847464 0.005313 LBFGSLineSearch: 9 00:50:55 -215.847472 0.005243 LBFGSLineSearch: 10 00:50:56 -215.847542 0.003315 LBFGSLineSearch: 11 00:50:56 -215.847549 0.004456 LBFGSLineSearch: 12 00:50:56 -215.847560 0.006179 LBFGSLineSearch: 13 00:50:57 -215.849732 0.059957 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 13 steps. Final forces: [[-2.83087999e-19 -8.21739466e-03 5.89911431e-02] [ 7.11647252e-03 4.10869733e-03 5.89911431e-02] [-7.11647252e-03 4.10869733e-03 5.89911431e-02] [ 7.53833661e-19 8.21739466e-03 5.89911431e-02] [-7.11647252e-03 -4.10869733e-03 5.89911431e-02] [ 7.11647252e-03 -4.10869733e-03 5.89911431e-02] [-5.70854247e-31 -3.00315018e-22 -3.49490957e-02] [-5.70854247e-31 -3.00315018e-22 -3.49490957e-02] [-2.17589005e-20 1.78576270e-03 -2.16274381e-02] [-1.54651586e-03 -8.92881348e-04 -2.16274381e-02] [ 1.54651586e-03 -8.92881348e-04 -2.16274381e-02] [ 8.06021083e-20 -1.78576270e-03 -2.16274381e-02] [ 1.54651586e-03 8.92881348e-04 -2.16274381e-02] [-1.54651586e-03 8.92881348e-04 -2.16274381e-02] [-7.22758033e-20 9.55575629e-03 -2.57140064e-02] [-8.27552770e-03 -4.77787815e-03 -2.57140064e-02] [ 8.27552770e-03 -4.77787815e-03 -2.57140064e-02] [ 5.05956672e-19 -9.55575629e-03 -2.57140064e-02] [ 8.27552770e-03 4.77787815e-03 -2.57140064e-02] [-8.27552770e-03 4.77787815e-03 -2.57140064e-02]] Final stress: [ 1.94722868e-01 1.94722868e-01 1.90612240e-01 -3.20282670e-21 -1.16509408e-37 7.61212096e-17] Pressure: -31.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:03 -216.932643 0.104019 LBFGSLineSearch: 1 00:51:04 -216.940532 0.107275 LBFGSLineSearch: 2 00:51:04 -216.941188 0.164882 LBFGSLineSearch: 3 00:51:09 -217.859629 1.223679 LBFGSLineSearch: 4 00:51:10 -217.861265 1.298935 LBFGSLineSearch: 5 00:51:12 -218.108404 1.359551 LBFGSLineSearch: 6 00:51:13 -218.205581 1.055752 LBFGSLineSearch: 7 00:51:13 -218.364549 0.774296 LBFGSLineSearch: 8 00:51:13 -218.420159 0.594723 LBFGSLineSearch: 9 00:51:13 -218.479140 0.379713 LBFGSLineSearch: 10 00:51:13 -218.523228 0.444115 LBFGSLineSearch: 11 00:51:14 -218.633789 0.561749 LBFGSLineSearch: 12 00:51:14 -218.689139 0.485308 LBFGSLineSearch: 13 00:51:14 -218.718537 0.288766 LBFGSLineSearch: 14 00:51:15 -218.729699 0.203638 LBFGSLineSearch: 15 00:51:15 -218.735426 0.218092 LBFGSLineSearch: 16 00:51:15 -218.741561 0.305366 LBFGSLineSearch: 17 00:51:16 -218.756677 0.150453 LBFGSLineSearch: 18 00:51:16 -218.768111 0.083731 LBFGSLineSearch: 19 00:51:16 -218.770934 0.066496 LBFGSLineSearch: 20 00:51:16 -218.772443 0.106042 LBFGSLineSearch: 21 00:51:17 -218.774804 0.035744 LBFGSLineSearch: 22 00:51:17 -218.775264 0.039021 LBFGSLineSearch: 23 00:51:17 -218.776623 0.009470 LBFGSLineSearch: 24 00:51:17 -218.776693 0.000898 LBFGSLineSearch: 25 00:51:17 -218.776693 0.000062 LBFGSLineSearch: 26 00:51:18 -218.776693 0.000002 Minimization converged after 26 steps. Pressure: -32.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:26 -219.899554 0.056143 LBFGSLineSearch: 1 00:51:27 -219.902788 0.050433 LBFGSLineSearch: 2 00:51:27 -219.903310 0.049151 LBFGSLineSearch: 3 00:51:27 -219.903653 0.030974 LBFGSLineSearch: 4 00:51:27 -219.903983 0.015420 LBFGSLineSearch: 5 00:51:28 -219.904018 0.015023 LBFGSLineSearch: 6 00:51:28 -219.904114 0.014538 LBFGSLineSearch: 7 00:51:28 -219.904133 0.014950 LBFGSLineSearch: 8 00:51:28 -219.904230 0.009061 LBFGSLineSearch: 9 00:51:28 -219.904303 0.004858 LBFGSLineSearch: 10 00:51:29 -219.904307 0.000703 LBFGSLineSearch: 11 00:51:29 -219.904307 0.000725 LBFGSLineSearch: 12 00:51:29 -219.904307 0.000703 LBFGSLineSearch: 13 00:51:29 -219.904307 0.000001 Minimization converged after 13 steps. Pressure: -32.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:37 -221.036844 0.056627 LBFGSLineSearch: 1 00:51:38 -221.040275 0.053405 LBFGSLineSearch: 2 00:51:38 -221.040915 0.053633 LBFGSLineSearch: 3 00:51:38 -221.041356 0.032618 LBFGSLineSearch: 4 00:51:39 -221.041742 0.017120 LBFGSLineSearch: 5 00:51:39 -221.041780 0.016728 LBFGSLineSearch: 6 00:51:39 -221.041837 0.015939 LBFGSLineSearch: 7 00:51:39 -221.041928 0.016060 LBFGSLineSearch: 8 00:51:40 -221.042047 0.014074 LBFGSLineSearch: 9 00:51:40 -221.042078 0.012134 LBFGSLineSearch: 10 00:51:40 -221.042149 0.003835 LBFGSLineSearch: 11 00:51:41 -221.042155 0.002021 LBFGSLineSearch: 12 00:51:41 -221.042156 0.001044 LBFGSLineSearch: 13 00:51:41 -221.042157 0.000338 LBFGSLineSearch: 14 00:51:41 -221.042157 0.000000 Minimization converged after 14 steps. Pressure: -33.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:52 -222.185548 0.057170 LBFGSLineSearch: 1 00:51:53 -222.189205 0.054579 LBFGSLineSearch: 2 00:51:54 -222.189979 0.053322 LBFGSLineSearch: 3 00:51:55 -222.190616 0.033565 LBFGSLineSearch: 4 00:51:55 -222.191065 0.015766 LBFGSLineSearch: 5 00:51:55 -222.191143 0.018159 LBFGSLineSearch: 6 00:51:56 -222.191213 0.021349 LBFGSLineSearch: 7 00:51:56 -222.191333 0.017922 LBFGSLineSearch: 8 00:51:57 -222.191483 0.015209 LBFGSLineSearch: 9 00:51:57 -222.191524 0.013373 LBFGSLineSearch: 10 00:51:57 -222.191610 0.006526 LBFGSLineSearch: 11 00:51:58 -222.191629 0.004178 LBFGSLineSearch: 12 00:51:58 -222.191636 0.002269 LBFGSLineSearch: 13 00:51:58 -222.191640 0.000938 LBFGSLineSearch: 14 00:51:59 -222.191640 0.000003 Minimization converged after 14 steps. Pressure: -33.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:52:05 -223.347552 0.057798 LBFGSLineSearch: 1 00:52:06 -223.351468 0.056102 LBFGSLineSearch: 2 00:52:06 -223.352376 0.060585 LBFGSLineSearch: 3 00:52:06 -223.353405 0.033189 LBFGSLineSearch: 4 00:52:07 -223.353785 0.029335 LBFGSLineSearch: 5 00:52:07 -223.354142 0.023001 LBFGSLineSearch: 6 00:52:07 -223.354275 0.020182 LBFGSLineSearch: 7 00:52:08 -223.354377 0.019983 LBFGSLineSearch: 8 00:52:09 -223.354424 0.020360 LBFGSLineSearch: 9 00:52:10 -223.354484 0.018753 LBFGSLineSearch: 10 00:52:10 -223.354672 0.012451 LBFGSLineSearch: 11 00:52:11 -223.354714 0.013938 LBFGSLineSearch: 12 00:52:11 -223.354813 0.007097 LBFGSLineSearch: 13 00:52:12 -223.354821 0.005389 LBFGSLineSearch: 14 00:52:12 -223.354845 0.001277 LBFGSLineSearch: 15 00:52:13 -223.354847 0.000015 LBFGSLineSearch: 16 00:52:13 -223.354847 0.000001 Minimization converged after 16 steps. Pressure: -34.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:52:21 -224.525921 0.058554 LBFGSLineSearch: 1 00:52:21 -224.530152 0.057955 LBFGSLineSearch: 2 00:52:22 -224.531263 0.074765 LBFGSLineSearch: 3 00:52:23 -224.533015 0.049342 LBFGSLineSearch: 4 00:52:23 -224.533515 0.034593 LBFGSLineSearch: 5 00:52:24 -224.534165 0.026448 LBFGSLineSearch: 6 00:52:24 -224.534367 0.027656 LBFGSLineSearch: 7 00:52:25 -224.534487 0.026139 LBFGSLineSearch: 8 00:52:26 -224.534795 0.023669 LBFGSLineSearch: 9 00:52:27 -224.534893 0.023848 LBFGSLineSearch: 10 00:52:27 -224.535157 0.014906 LBFGSLineSearch: 11 00:52:27 -224.535217 0.014183 LBFGSLineSearch: 12 00:52:28 -224.535390 0.011530 LBFGSLineSearch: 13 00:52:28 -224.535412 0.010094 LBFGSLineSearch: 14 00:52:28 -224.535444 0.009017 LBFGSLineSearch: 15 00:52:28 -224.535503 0.000790 LBFGSLineSearch: 16 00:52:29 -224.535504 0.000121 LBFGSLineSearch: 17 00:52:29 -224.535504 0.000009 Minimization converged after 17 steps. Pressure: -34.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:52:39 -225.727124 0.059586 LBFGSLineSearch: 1 00:52:40 -225.731776 0.061355 LBFGSLineSearch: 2 00:52:40 -225.733325 0.094278 LBFGSLineSearch: 3 00:52:40 -225.736775 0.065884 LBFGSLineSearch: 4 00:52:40 -225.738392 0.066215 LBFGSLineSearch: 5 00:52:41 -225.739008 0.035894 LBFGSLineSearch: 6 00:52:41 -225.740732 0.059945 LBFGSLineSearch: 7 00:52:41 -225.743000 0.040297 LBFGSLineSearch: 8 00:52:42 -226.413005 1.960483 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 8 steps. Final forces: [[ 3.28971115e-18 1.09874139e-01 -1.18388149e-01] [-9.51537955e-02 -5.49370694e-02 -1.18388149e-01] [ 9.51537955e-02 -5.49370694e-02 -1.18388149e-01] [-3.28971115e-18 -1.09874139e-01 -1.18388149e-01] [ 9.51537955e-02 5.49370694e-02 -1.18388149e-01] [-9.51537955e-02 5.49370694e-02 -1.18388149e-01] [ 1.88141623e-38 1.45084715e-20 1.80793116e+00] [ 1.88141623e-38 1.45084715e-20 1.80793116e+00] [ 1.29122532e-17 4.79186958e-01 -2.44985014e-01] [-4.14988079e-01 -2.39593479e-01 -2.44985014e-01] [ 4.14988079e-01 -2.39593479e-01 -2.44985014e-01] [ 1.91721988e-17 -4.79186958e-01 -2.44985014e-01] [ 4.14988079e-01 2.39593479e-01 -2.44985014e-01] [-4.14988079e-01 2.39593479e-01 -2.44985014e-01] [ 3.83898297e-18 2.71033000e-01 -2.39270555e-01] [-2.34721463e-01 -1.35516500e-01 -2.39270555e-01] [ 2.34721463e-01 -1.35516500e-01 -2.39270555e-01] [-1.77167708e-17 -2.71033000e-01 -2.39270555e-01] [ 2.34721463e-01 1.35516500e-01 -2.39270555e-01] [-2.34721463e-01 1.35516500e-01 -2.39270555e-01]] Final stress: [ 1.80751585e-01 1.80751585e-01 1.72464614e-01 -1.03533353e-21 -6.90685917e-39 1.11626119e-17] Pressure: -35.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:52:48 -227.846802 1.807931 LBFGSLineSearch: 1 00:52:48 -228.315680 0.642745 LBFGSLineSearch: 2 00:52:49 -228.978911 2.170080 LBFGSLineSearch: 3 00:52:49 -229.794521 3.014758 LBFGSLineSearch: 4 00:52:49 -235.427800 4.850167 LBFGSLineSearch: 5 00:52:50 -236.048621 5.747392 LBFGSLineSearch: 6 00:52:50 -237.817643 5.209584 LBFGSLineSearch: 7 00:52:50 -240.119101 6.352794 LBFGSLineSearch: 8 00:52:51 -249.398618 4.805987 Failed to get energy or crystal structure at pressure -35.0 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')