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": "AB4_tI10_87_a_h" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 7.337148507173734, "source-unit": "angstrom", "si-unit": "m", "si-value": 7.337148507173735e-10 }, "parameter-names": { "source-value": [ "c/a", "x2", "y2" ] }, "parameter-values": { "source-value": [ 0.4244364748958161, 0.9138197209833596, 0.712642038792239 ] }, "cell-cauchy-stress": { "source-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], "source-unit": "eV/angstrom^3", "si-unit": "kg / m s^2", "si-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] }, "temperature": { "source-value": 0.0, "source-unit": "K", "si-unit": "K", "si-value": 0.0 }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_805225375518_000" ] ] }, "coordinates-file": { "source-value": "instance-1.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-1.poscar" }, "meta": { "uuid": "TE_117939715366_003-and-MO_072689718616_002-1753137605-tr", "path": "tr/TE_117939715366_003-and-MO_072689718616_002-1753137605-tr", "type": "tr", "_id": "TE_117939715366_003-and-MO_072689718616_002-1753137605-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "short-id": "TE_117939715366_003", "kimid-prefix": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe", "kimid-typecode": "te", "kimid-number": "117939715366", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe", "type": "te", "kimnum": "117939715366", "version": 3, "shortcode": "TE_117939715366", "kimcode": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "path": "te/EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "approved": true, "_id": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "makeable": true, "runner": true, "driver": { "extended-id": "EquilibriumCrystalStructure__TD_457028483760_003", "short-id": "TD_457028483760_003", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": 3, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_003", "path": "td/EquilibriumCrystalStructure__TD_457028483760_003", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_003", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8" ], "doi": "10.25950/866c7cfa", "domain": "openkim.org", "executables": [ "runner", "test_template/runner" ], "funding": [ { "award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/" } ], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": [ "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" ], "publication-year": "2025", "simulator-name": "ase", "source-citations": [ { "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_003a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012" }, { "abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_003b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023" }, { "abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_003c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023" } ], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003", "created_on": "2025-04-22 16:17:53.660578" }, "dependencies": [], "title": "Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_tI10_87_a_h v003", "test-driver": "EquilibriumCrystalStructure__TD_457028483760_003", "species": [ "C", "Fe" ], "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883" ], "description": "Computes the equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_tI10_87_a_h at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used:\na (angstrom): 6.7467, c/a: 0.42063527, x2: 0.92282991, y2: 0.71989371, obtained from OpenKIM Reference Data item RD_805225375518_000", "disclaimer": "Computer generated", "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "kim-api-version": "2.3", "publication-year": "2025", "executables": [ "runner" ], "domain": "openkim.org", "matching-models": [ "standard-models" ], "created_on": "2025-07-21 22:28:03.859472" }, "subject": { "extended-id": "MEAM_LAMMPS_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_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "model": "MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002", "domain": "openkim.org", "test-result-id": "TE_117939715366_003-and-MO_072689718616_002-1753137605-tr", "created_on": "2025-07-21 23:05:12.619449", "dependencies": [] }, "created_on": "2025-07-21 23:05:12.619449", "inserted_on": "2025-07-21 23:08:18.709392", "latest": true } ] NOTE: The configuration you provided has a maximum force component 0.0010366850132268713 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. NOTE: The configuration you provided has a maximum stress component 1.1628253081062717e-05 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Performing energy scan... Pressure: 0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:37 -36.303911 0.052513 LBFGSLineSearch: 1 01:07:39 -36.304236 0.016304 LBFGSLineSearch: 2 01:07:40 -36.304246 0.010428 LBFGSLineSearch: 3 01:07:44 -36.304254 0.007823 LBFGSLineSearch: 4 01:07:47 -36.304260 0.005819 LBFGSLineSearch: 5 01:07:49 -36.304267 0.002658 LBFGSLineSearch: 6 01:07:50 -36.304268 0.003372 LBFGSLineSearch: 7 01:07:51 -36.304270 0.000009 Minimization converged after 7 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:03 -36.272323 0.006399 LBFGSLineSearch: 1 01:08:04 -36.272328 0.001941 LBFGSLineSearch: 2 01:08:04 -36.272328 0.001306 LBFGSLineSearch: 3 01:08:06 -36.272328 0.000812 LBFGSLineSearch: 4 01:08:07 -36.272328 0.000606 LBFGSLineSearch: 5 01:08:09 -36.272328 0.000803 LBFGSLineSearch: 6 01:08:10 -36.272328 0.000420 LBFGSLineSearch: 7 01:08:10 -36.272328 0.000293 LBFGSLineSearch: 8 01:08:11 -36.272328 0.000000 Minimization converged after 8 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:24 -36.236480 0.007170 LBFGSLineSearch: 1 01:08:27 -36.236486 0.002165 LBFGSLineSearch: 2 01:08:30 -36.236487 0.001460 LBFGSLineSearch: 3 01:08:33 -36.236487 0.000908 LBFGSLineSearch: 4 01:08:34 -36.236487 0.000677 LBFGSLineSearch: 5 01:08:35 -36.236487 0.000899 LBFGSLineSearch: 6 01:08:35 -36.236487 0.000468 LBFGSLineSearch: 7 01:08:36 -36.236487 0.000328 LBFGSLineSearch: 8 01:08:36 -36.236487 0.000000 Minimization converged after 8 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:48 -36.196264 0.008045 LBFGSLineSearch: 1 01:08:50 -36.196272 0.002413 LBFGSLineSearch: 2 01:08:51 -36.196272 0.001633 LBFGSLineSearch: 3 01:08:52 -36.196272 0.001014 LBFGSLineSearch: 4 01:08:53 -36.196272 0.000755 LBFGSLineSearch: 5 01:08:53 -36.196272 0.001006 LBFGSLineSearch: 6 01:08:54 -36.196272 0.000521 LBFGSLineSearch: 7 01:08:56 -36.196272 0.000366 LBFGSLineSearch: 8 01:08:59 -36.196272 0.000000 Minimization converged after 8 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:10 -36.151142 0.009026 LBFGSLineSearch: 1 01:09:12 -36.151152 0.002688 LBFGSLineSearch: 2 01:09:12 -36.151152 0.001827 LBFGSLineSearch: 3 01:09:13 -36.151152 0.001132 LBFGSLineSearch: 4 01:09:13 -36.151152 0.000841 LBFGSLineSearch: 5 01:09:14 -36.151153 0.001125 LBFGSLineSearch: 6 01:09:15 -36.151153 0.000579 LBFGSLineSearch: 7 01:09:15 -36.151153 0.000407 LBFGSLineSearch: 8 01:09:15 -36.151153 0.000000 Minimization converged after 8 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:25 -36.100520 0.010127 LBFGSLineSearch: 1 01:09:27 -36.100531 0.002993 LBFGSLineSearch: 2 01:09:27 -36.100532 0.002042 LBFGSLineSearch: 3 01:09:28 -36.100532 0.001263 LBFGSLineSearch: 4 01:09:28 -36.100532 0.000935 LBFGSLineSearch: 5 01:09:30 -36.100532 0.001257 LBFGSLineSearch: 6 01:09:34 -36.100533 0.000641 LBFGSLineSearch: 7 01:09:38 -36.100533 0.000453 LBFGSLineSearch: 8 01:09:39 -36.100533 0.000000 Minimization converged after 8 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:51 -36.043728 0.011361 LBFGSLineSearch: 1 01:09:52 -36.043743 0.003329 LBFGSLineSearch: 2 01:09:53 -36.043744 0.002283 LBFGSLineSearch: 3 01:09:53 -36.043744 0.001407 LBFGSLineSearch: 4 01:09:53 -36.043744 0.001039 LBFGSLineSearch: 5 01:09:54 -36.043745 0.001405 LBFGSLineSearch: 6 01:09:54 -36.043745 0.000710 LBFGSLineSearch: 7 01:09:54 -36.043745 0.000502 LBFGSLineSearch: 8 01:09:55 -36.043745 0.000000 Minimization converged after 8 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:05 -35.980021 0.012745 LBFGSLineSearch: 1 01:10:07 -35.980040 0.003700 LBFGSLineSearch: 2 01:10:09 -35.980041 0.002170 LBFGSLineSearch: 3 01:10:11 -35.980041 0.001403 LBFGSLineSearch: 4 01:10:14 -35.980042 0.000882 LBFGSLineSearch: 5 01:10:18 -35.980042 0.000712 LBFGSLineSearch: 6 01:10:20 -35.980042 0.000769 LBFGSLineSearch: 7 01:10:21 -35.980042 0.000000 Minimization converged after 7 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:29 -35.908561 0.014296 LBFGSLineSearch: 1 01:10:30 -35.908585 0.004109 LBFGSLineSearch: 2 01:10:31 -35.908586 0.002431 LBFGSLineSearch: 3 01:10:33 -35.908586 0.001568 LBFGSLineSearch: 4 01:10:35 -35.908587 0.000981 LBFGSLineSearch: 5 01:10:37 -35.908587 0.000797 LBFGSLineSearch: 6 01:10:41 -35.908587 0.000867 LBFGSLineSearch: 7 01:10:45 -35.908587 0.000000 Minimization converged after 7 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:57 -35.828411 0.016035 LBFGSLineSearch: 1 01:10:59 -35.828441 0.004558 LBFGSLineSearch: 2 01:11:01 -35.828442 0.002722 LBFGSLineSearch: 3 01:11:02 -35.828443 0.001753 LBFGSLineSearch: 4 01:11:05 -35.828443 0.001092 LBFGSLineSearch: 5 01:11:05 -35.828444 0.000891 LBFGSLineSearch: 6 01:11:06 -35.828444 0.000977 LBFGSLineSearch: 7 01:11:08 -35.828444 0.000000 Minimization converged after 7 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:19 -35.738522 0.017984 LBFGSLineSearch: 1 01:11:22 -35.738560 0.005051 LBFGSLineSearch: 2 01:11:25 -35.738561 0.003047 LBFGSLineSearch: 3 01:11:26 -35.738562 0.001959 LBFGSLineSearch: 4 01:11:29 -35.738563 0.001214 LBFGSLineSearch: 5 01:11:30 -35.738563 0.000997 LBFGSLineSearch: 6 01:11:31 -35.738563 0.001101 LBFGSLineSearch: 7 01:11:32 -35.738563 0.000000 Minimization converged after 7 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:43 -35.637721 0.020169 LBFGSLineSearch: 1 01:11:45 -35.637768 0.005591 LBFGSLineSearch: 2 01:11:47 -35.637770 0.003408 LBFGSLineSearch: 3 01:11:50 -35.637771 0.002191 LBFGSLineSearch: 4 01:11:52 -35.637772 0.001349 LBFGSLineSearch: 5 01:11:53 -35.637772 0.001116 LBFGSLineSearch: 6 01:11:54 -35.637772 0.001240 LBFGSLineSearch: 7 01:11:55 -35.637772 0.000000 Minimization converged after 7 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:06 -35.524696 0.022616 LBFGSLineSearch: 1 01:12:10 -35.524755 0.006183 LBFGSLineSearch: 2 01:12:14 -35.524757 0.003809 LBFGSLineSearch: 3 01:12:15 -35.524758 0.002453 LBFGSLineSearch: 4 01:12:17 -35.524759 0.001499 LBFGSLineSearch: 5 01:12:18 -35.524760 0.001248 LBFGSLineSearch: 6 01:12:19 -35.524760 0.001395 LBFGSLineSearch: 7 01:12:20 -35.524760 0.000000 Minimization converged after 7 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:31 -35.397980 0.025356 LBFGSLineSearch: 1 01:12:32 -35.398053 0.006828 LBFGSLineSearch: 2 01:12:34 -35.398055 0.004250 LBFGSLineSearch: 3 01:12:35 -35.398057 0.002748 LBFGSLineSearch: 4 01:12:35 -35.398059 0.001664 LBFGSLineSearch: 5 01:12:35 -35.398059 0.001396 LBFGSLineSearch: 6 01:12:36 -35.398059 0.001569 LBFGSLineSearch: 7 01:12:37 -35.398060 0.000000 Minimization converged after 7 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:49 -35.255933 0.028426 LBFGSLineSearch: 1 01:12:51 -35.256025 0.007531 LBFGSLineSearch: 2 01:12:52 -35.256028 0.004731 LBFGSLineSearch: 3 01:12:54 -35.256030 0.003083 LBFGSLineSearch: 4 01:12:56 -35.256032 0.001846 LBFGSLineSearch: 5 01:12:58 -35.256033 0.001561 LBFGSLineSearch: 6 01:13:02 -35.256033 0.001762 LBFGSLineSearch: 7 01:13:03 -35.256034 0.000001 Minimization converged after 7 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:12 -35.096726 0.031862 LBFGSLineSearch: 1 01:13:14 -35.096841 0.008294 LBFGSLineSearch: 2 01:13:14 -35.096845 0.005248 LBFGSLineSearch: 3 01:13:14 -35.096847 0.003465 LBFGSLineSearch: 4 01:13:17 -35.096850 0.002045 LBFGSLineSearch: 5 01:13:18 -35.096850 0.001745 LBFGSLineSearch: 6 01:13:20 -35.096851 0.001977 LBFGSLineSearch: 7 01:13:21 -35.096852 0.000001 Minimization converged after 7 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:31 -34.918316 0.035708 LBFGSLineSearch: 1 01:13:32 -34.918460 0.009121 LBFGSLineSearch: 2 01:13:32 -34.918464 0.005791 LBFGSLineSearch: 3 01:13:33 -34.918467 0.003904 LBFGSLineSearch: 4 01:13:34 -34.918470 0.002259 LBFGSLineSearch: 5 01:13:35 -34.918471 0.001951 LBFGSLineSearch: 6 01:13:37 -34.918472 0.002215 LBFGSLineSearch: 7 01:13:39 -34.918472 0.000001 Minimization converged after 7 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:48 -34.718423 0.040011 LBFGSLineSearch: 1 01:13:49 -34.718603 0.010013 LBFGSLineSearch: 2 01:13:50 -34.718609 0.006337 LBFGSLineSearch: 3 01:13:51 -34.718612 0.004413 LBFGSLineSearch: 4 01:13:52 -34.718616 0.002484 LBFGSLineSearch: 5 01:13:53 -34.718617 0.002181 LBFGSLineSearch: 6 01:13:54 -34.718618 0.002475 LBFGSLineSearch: 7 01:13:56 -34.718619 0.000001 Minimization converged after 7 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:06 -34.494508 0.044823 LBFGSLineSearch: 1 01:14:07 -34.494732 0.010970 LBFGSLineSearch: 2 01:14:08 -34.494740 0.006843 LBFGSLineSearch: 3 01:14:09 -34.494744 0.005014 LBFGSLineSearch: 4 01:14:10 -34.494749 0.002705 LBFGSLineSearch: 5 01:14:11 -34.494749 0.002438 LBFGSLineSearch: 6 01:14:12 -34.494750 0.002752 LBFGSLineSearch: 7 01:14:12 -34.494752 0.000002 Minimization converged after 7 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:21 -34.243741 0.050204 LBFGSLineSearch: 1 01:14:23 -34.244021 0.011991 LBFGSLineSearch: 2 01:14:24 -34.244030 0.007238 LBFGSLineSearch: 3 01:14:26 -34.244035 0.005737 LBFGSLineSearch: 4 01:14:27 -34.244041 0.002878 LBFGSLineSearch: 5 01:14:28 -34.244042 0.002725 LBFGSLineSearch: 6 01:14:30 -34.244043 0.003009 LBFGSLineSearch: 7 01:14:33 -34.244045 0.000002 Minimization converged after 7 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:45 -33.962974 0.056217 LBFGSLineSearch: 1 01:14:46 -33.963322 0.013067 LBFGSLineSearch: 2 01:14:47 -33.963335 0.007402 LBFGSLineSearch: 3 01:14:48 -33.963339 0.006639 LBFGSLineSearch: 4 01:14:49 -33.963347 0.002866 LBFGSLineSearch: 5 01:14:49 -33.963348 0.003793 LBFGSLineSearch: 6 01:14:49 -33.963351 0.000009 Minimization converged after 6 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:00 -33.648705 0.062939 LBFGSLineSearch: 1 01:15:02 -33.649138 0.014189 LBFGSLineSearch: 2 01:15:04 -33.649154 0.007164 LBFGSLineSearch: 3 01:15:06 -33.649159 0.007817 LBFGSLineSearch: 4 01:15:08 -33.649169 0.003753 LBFGSLineSearch: 5 01:15:09 -33.649174 0.000188 LBFGSLineSearch: 6 01:15:11 -33.649174 0.000008 Minimization converged after 6 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:23 -33.297045 0.070422 LBFGSLineSearch: 1 01:15:25 -33.297583 0.015334 LBFGSLineSearch: 2 01:15:27 -33.297604 0.006304 LBFGSLineSearch: 3 01:15:28 -33.297611 0.009267 LBFGSLineSearch: 4 01:15:30 -33.297621 0.004184 LBFGSLineSearch: 5 01:15:32 -33.297627 0.000167 LBFGSLineSearch: 6 01:15:32 -33.297627 0.000067 LBFGSLineSearch: 7 01:15:33 -33.297627 0.000000 Minimization converged after 7 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:42 -32.903679 0.078790 LBFGSLineSearch: 1 01:15:45 -32.904346 0.016474 LBFGSLineSearch: 2 01:15:48 -32.904372 0.008312 LBFGSLineSearch: 3 01:15:51 -32.904387 0.007035 LBFGSLineSearch: 4 01:15:52 -32.904392 0.004408 LBFGSLineSearch: 5 01:15:53 -32.904396 0.004993 LBFGSLineSearch: 6 01:15:53 -32.904400 0.000037 LBFGSLineSearch: 7 01:15:53 -32.904400 0.000000 Minimization converged after 7 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:05 -32.463823 0.088116 LBFGSLineSearch: 1 01:16:06 -32.464649 0.017965 LBFGSLineSearch: 2 01:16:07 -32.464680 0.010130 LBFGSLineSearch: 3 01:16:07 -32.464698 0.005899 LBFGSLineSearch: 4 01:16:07 -32.464705 0.004791 LBFGSLineSearch: 5 01:16:08 -32.464709 0.005617 LBFGSLineSearch: 6 01:16:08 -32.464715 0.000229 LBFGSLineSearch: 7 01:16:09 -32.464715 0.000015 LBFGSLineSearch: 8 01:16:09 -32.464715 0.000000 Minimization converged after 8 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:20 -31.972179 0.098507 LBFGSLineSearch: 1 01:16:22 -31.973200 0.019870 LBFGSLineSearch: 2 01:16:23 -31.973238 0.011308 LBFGSLineSearch: 3 01:16:24 -31.973259 0.006837 LBFGSLineSearch: 4 01:16:27 -31.973268 0.005296 LBFGSLineSearch: 5 01:16:29 -31.973273 0.006281 LBFGSLineSearch: 6 01:16:33 -31.973281 0.000336 LBFGSLineSearch: 7 01:16:35 -31.973281 0.000024 LBFGSLineSearch: 8 01:16:37 -31.973281 0.000000 Minimization converged after 8 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:48 -31.422892 0.110078 LBFGSLineSearch: 1 01:16:50 -31.424150 0.021924 LBFGSLineSearch: 2 01:16:54 -31.424196 0.012608 LBFGSLineSearch: 3 01:16:56 -31.424221 0.007948 LBFGSLineSearch: 4 01:16:59 -31.424232 0.005827 LBFGSLineSearch: 5 01:17:01 -31.424238 0.007015 LBFGSLineSearch: 6 01:17:02 -31.424248 0.000475 LBFGSLineSearch: 7 01:17:02 -31.424248 0.000036 LBFGSLineSearch: 8 01:17:03 -31.424248 0.000000 Minimization converged after 8 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:15 -30.809489 0.122952 LBFGSLineSearch: 1 01:17:15 -30.811036 0.024120 LBFGSLineSearch: 2 01:17:17 -30.811091 0.014028 LBFGSLineSearch: 3 01:17:21 -30.811122 0.009234 LBFGSLineSearch: 4 01:17:23 -30.811135 0.006378 LBFGSLineSearch: 5 01:17:26 -30.811142 0.007810 LBFGSLineSearch: 6 01:17:29 -30.811154 0.000618 LBFGSLineSearch: 7 01:17:29 -30.811154 0.000049 LBFGSLineSearch: 8 01:17:30 -30.811154 0.000000 Minimization converged after 8 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:43 -30.124832 0.137264 LBFGSLineSearch: 1 01:17:46 -30.126730 0.026482 LBFGSLineSearch: 2 01:17:49 -30.126796 0.015538 LBFGSLineSearch: 3 01:17:51 -30.126832 0.010546 LBFGSLineSearch: 4 01:17:52 -30.126847 0.006995 LBFGSLineSearch: 5 01:17:54 -30.126856 0.008671 LBFGSLineSearch: 6 01:17:57 -30.126871 0.000706 LBFGSLineSearch: 7 01:17:59 -30.126871 0.000054 LBFGSLineSearch: 8 01:18:00 -30.126871 0.000000 Minimization converged after 8 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:09 -29.361057 0.153163 LBFGSLineSearch: 1 01:18:11 -29.363378 0.029023 LBFGSLineSearch: 2 01:18:12 -29.363457 0.017170 LBFGSLineSearch: 3 01:18:12 -29.363500 0.011955 LBFGSLineSearch: 4 01:18:13 -29.363518 0.007677 LBFGSLineSearch: 5 01:18:14 -29.363529 0.009601 LBFGSLineSearch: 6 01:18:17 -29.363548 0.000752 LBFGSLineSearch: 7 01:18:20 -29.363548 0.000055 LBFGSLineSearch: 8 01:18:21 -29.363548 0.000000 Minimization converged after 8 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:33 -28.509512 0.170807 LBFGSLineSearch: 1 01:18:35 -28.512346 0.031742 LBFGSLineSearch: 2 01:18:38 -28.512438 0.018943 LBFGSLineSearch: 3 01:18:41 -28.512489 0.013511 LBFGSLineSearch: 4 01:18:41 -28.512511 0.008414 LBFGSLineSearch: 5 01:18:42 -28.512524 0.010601 LBFGSLineSearch: 6 01:18:43 -28.512547 0.000753 LBFGSLineSearch: 7 01:18:44 -28.512547 0.000050 LBFGSLineSearch: 8 01:18:45 -28.512547 0.000000 Minimization converged after 8 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:53 -27.560698 0.190370 LBFGSLineSearch: 1 01:18:55 -27.564147 0.034642 LBFGSLineSearch: 2 01:18:56 -27.564255 0.020858 LBFGSLineSearch: 3 01:18:57 -27.564315 0.015201 LBFGSLineSearch: 4 01:18:58 -27.564341 0.009218 LBFGSLineSearch: 5 01:19:01 -27.564357 0.011670 LBFGSLineSearch: 6 01:19:05 -27.564385 0.000702 LBFGSLineSearch: 7 01:19:07 -27.564385 0.000041 LBFGSLineSearch: 8 01:19:09 -27.564385 0.000000 Minimization converged after 8 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:18 -26.504195 0.212038 LBFGSLineSearch: 1 01:19:19 -26.508381 0.037723 LBFGSLineSearch: 2 01:19:21 -26.508507 0.022916 LBFGSLineSearch: 3 01:19:23 -26.508578 0.017015 LBFGSLineSearch: 4 01:19:25 -26.508607 0.010097 LBFGSLineSearch: 5 01:19:26 -26.508623 0.011403 LBFGSLineSearch: 6 01:19:27 -26.508645 0.008993 LBFGSLineSearch: 7 01:19:28 -26.508661 0.000010 LBFGSLineSearch: 8 01:19:28 -26.508661 0.000000 Minimization converged after 8 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:41 -25.328595 0.236013 LBFGSLineSearch: 1 01:19:44 -25.333659 0.040985 LBFGSLineSearch: 2 01:19:49 -25.333805 0.025116 LBFGSLineSearch: 3 01:19:51 -25.333888 0.018938 LBFGSLineSearch: 4 01:19:52 -25.333923 0.011058 LBFGSLineSearch: 5 01:19:53 -25.333942 0.012507 LBFGSLineSearch: 6 01:19:56 -25.333969 0.009806 LBFGSLineSearch: 7 01:19:59 -25.333987 0.000021 LBFGSLineSearch: 8 01:20:00 -25.333987 0.000000 Minimization converged after 8 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:11 -24.021424 0.262513 LBFGSLineSearch: 1 01:20:12 -24.027534 0.044420 LBFGSLineSearch: 2 01:20:13 -24.027702 0.027459 LBFGSLineSearch: 3 01:20:14 -24.027798 0.020961 LBFGSLineSearch: 4 01:20:16 -24.027838 0.012103 LBFGSLineSearch: 5 01:20:17 -24.027862 0.013665 LBFGSLineSearch: 6 01:20:19 -24.027894 0.010593 LBFGSLineSearch: 7 01:20:20 -24.027915 0.000034 LBFGSLineSearch: 8 01:20:22 -24.027915 0.000000 Minimization converged after 8 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:34 -22.569068 0.291769 LBFGSLineSearch: 1 01:20:36 -22.576414 0.048027 LBFGSLineSearch: 2 01:20:37 -22.576606 0.029933 LBFGSLineSearch: 3 01:20:38 -22.576719 0.023035 LBFGSLineSearch: 4 01:20:41 -22.576764 0.013242 LBFGSLineSearch: 5 01:20:44 -22.576793 0.014863 LBFGSLineSearch: 6 01:20:46 -22.576830 0.011314 LBFGSLineSearch: 7 01:20:48 -22.576855 0.000043 LBFGSLineSearch: 8 01:20:50 -22.576855 0.000000 Minimization converged after 8 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:58 -20.956686 0.324034 LBFGSLineSearch: 1 01:20:59 -20.965490 0.051796 LBFGSLineSearch: 2 01:21:02 -20.965708 0.032533 LBFGSLineSearch: 3 01:21:04 -20.965838 0.025138 LBFGSLineSearch: 4 01:21:05 -20.965888 0.014471 LBFGSLineSearch: 5 01:21:07 -20.965924 0.016078 LBFGSLineSearch: 6 01:21:11 -20.965968 0.012379 LBFGSLineSearch: 7 01:21:14 -20.965995 0.000048 LBFGSLineSearch: 8 01:21:15 -20.965995 0.000000 Minimization converged after 8 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:27 -19.168126 0.359574 LBFGSLineSearch: 1 01:21:30 -19.178641 0.055719 LBFGSLineSearch: 2 01:21:33 -19.178889 0.035243 LBFGSLineSearch: 3 01:21:36 -19.179037 0.027214 LBFGSLineSearch: 4 01:21:38 -19.179109 0.020580 LBFGSLineSearch: 5 01:21:42 -19.179202 0.010053 LBFGSLineSearch: 6 01:21:44 -19.179217 0.000610 LBFGSLineSearch: 7 01:21:45 -19.179217 0.000016 LBFGSLineSearch: 8 01:21:46 -19.179217 0.000000 Minimization converged after 8 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:58 -17.185835 0.398676 LBFGSLineSearch: 1 01:21:59 -17.198352 0.059785 LBFGSLineSearch: 2 01:22:00 -17.198630 0.038048 LBFGSLineSearch: 3 01:22:01 -17.198799 0.029217 LBFGSLineSearch: 4 01:22:03 -17.198879 0.021942 LBFGSLineSearch: 5 01:22:04 -17.198989 0.008712 LBFGSLineSearch: 6 01:22:04 -17.199001 0.000168 LBFGSLineSearch: 7 01:22:05 -17.199001 0.000003 Minimization converged after 7 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:16 -14.990762 0.441646 LBFGSLineSearch: 1 01:22:17 -15.005610 0.063983 LBFGSLineSearch: 2 01:22:19 -15.005921 0.040932 LBFGSLineSearch: 3 01:22:23 -15.006113 0.031087 LBFGSLineSearch: 4 01:22:27 -15.006200 0.023126 LBFGSLineSearch: 5 01:22:29 -15.006328 0.006894 LBFGSLineSearch: 6 01:22:30 -15.006337 0.000018 LBFGSLineSearch: 7 01:22:31 -15.006337 0.000000 Minimization converged after 7 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:44 -12.562260 0.488815 LBFGSLineSearch: 1 01:22:45 -12.579813 0.068310 LBFGSLineSearch: 2 01:22:46 -12.580159 0.043871 LBFGSLineSearch: 3 01:22:48 -12.580375 0.032744 LBFGSLineSearch: 4 01:22:49 -12.580469 0.024019 LBFGSLineSearch: 5 01:22:50 -12.580613 0.004583 LBFGSLineSearch: 6 01:22:50 -12.580619 0.000024 LBFGSLineSearch: 7 01:22:51 -12.580619 0.000000 Minimization converged after 7 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:02 -9.877982 0.540527 LBFGSLineSearch: 1 01:23:03 -9.898662 0.072755 LBFGSLineSearch: 2 01:23:03 -9.899045 0.046848 LBFGSLineSearch: 3 01:23:04 -9.899285 0.033744 LBFGSLineSearch: 4 01:23:05 -9.899386 0.025118 LBFGSLineSearch: 5 01:23:05 -9.899545 0.003351 LBFGSLineSearch: 6 01:23:06 -9.899548 0.000016 LBFGSLineSearch: 7 01:23:06 -9.899548 0.000000 Minimization converged after 7 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:16 -6.913776 0.597154 LBFGSLineSearch: 1 01:23:19 -6.938055 0.077320 LBFGSLineSearch: 2 01:23:23 -6.938475 0.049845 LBFGSLineSearch: 3 01:23:25 -6.938741 0.034138 LBFGSLineSearch: 4 01:23:27 -6.938848 0.027758 LBFGSLineSearch: 5 01:23:30 -6.939020 0.001090 LBFGSLineSearch: 6 01:23:32 -6.939020 0.000003 Minimization converged after 6 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:44 -3.643569 0.659090 LBFGSLineSearch: 1 01:23:45 -3.671975 0.082004 LBFGSLineSearch: 2 01:23:47 -3.672436 0.052852 LBFGSLineSearch: 3 01:23:51 -3.672726 0.034086 LBFGSLineSearch: 4 01:23:53 -3.672841 0.030693 LBFGSLineSearch: 5 01:23:55 -3.673020 0.000409 LBFGSLineSearch: 6 01:23:56 -3.673020 0.000002 Minimization converged after 6 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:05 -0.039256 0.726755 LBFGSLineSearch: 1 01:24:07 -0.072379 0.086824 LBFGSLineSearch: 2 01:24:11 -0.072881 0.055857 LBFGSLineSearch: 3 01:24:12 -0.073197 0.033570 LBFGSLineSearch: 4 01:24:13 -0.073321 0.033924 LBFGSLineSearch: 5 01:24:16 -0.073502 0.000375 LBFGSLineSearch: 6 01:24:18 -0.073502 0.000002 Minimization converged after 6 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:32 3.929420 0.800586 LBFGSLineSearch: 1 01:24:35 3.890925 0.091790 LBFGSLineSearch: 2 01:24:38 3.890380 0.058848 LBFGSLineSearch: 3 01:24:39 3.890040 0.032615 LBFGSLineSearch: 4 01:24:40 3.889901 0.037341 LBFGSLineSearch: 5 01:24:40 3.889723 0.000335 LBFGSLineSearch: 6 01:24:40 3.889723 0.000002 Minimization converged after 6 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:50 8.294987 0.881055 LBFGSLineSearch: 1 01:24:52 8.250396 0.096929 LBFGSLineSearch: 2 01:24:53 8.249805 0.061828 LBFGSLineSearch: 3 01:24:55 8.249442 0.031297 LBFGSLineSearch: 4 01:24:55 8.249283 0.040601 LBFGSLineSearch: 5 01:24:56 8.249116 0.000304 LBFGSLineSearch: 6 01:24:57 8.249116 0.000001 Minimization converged after 6 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:08 13.092375 0.968653 LBFGSLineSearch: 1 01:25:11 13.040886 0.102273 LBFGSLineSearch: 2 01:25:14 13.040248 0.064798 LBFGSLineSearch: 3 01:25:15 13.039862 0.030835 LBFGSLineSearch: 4 01:25:16 13.039673 0.042893 LBFGSLineSearch: 5 01:25:18 13.039526 0.000260 LBFGSLineSearch: 6 01:25:22 13.039526 0.000001 Minimization converged after 6 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:31 18.359037 1.063903 LBFGSLineSearch: 1 01:25:31 18.299767 0.107847 LBFGSLineSearch: 2 01:25:31 18.299080 0.067757 LBFGSLineSearch: 3 01:25:32 18.298673 0.032593 LBFGSLineSearch: 4 01:25:32 18.298442 0.042731 LBFGSLineSearch: 5 01:25:32 18.298344 0.016908 LBFGSLineSearch: 6 01:25:33 18.298325 0.000031 LBFGSLineSearch: 7 01:25:35 18.298325 0.000000 Minimization converged after 7 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:46 24.135089 1.167353 LBFGSLineSearch: 1 01:25:47 24.067070 0.113680 LBFGSLineSearch: 2 01:25:48 24.066330 0.070699 LBFGSLineSearch: 3 01:25:51 24.065903 0.034207 LBFGSLineSearch: 4 01:25:55 24.065624 0.036800 LBFGSLineSearch: 5 01:25:57 24.065547 0.009578 LBFGSLineSearch: 6 01:25:59 24.065543 0.000053 LBFGSLineSearch: 7 01:26:02 24.065543 0.000000 Minimization converged after 7 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:15 30.463447 1.279581 LBFGSLineSearch: 1 01:26:16 30.385616 0.119804 LBFGSLineSearch: 2 01:26:17 30.384820 0.073631 LBFGSLineSearch: 3 01:26:18 30.384374 0.035649 LBFGSLineSearch: 4 01:26:18 30.384056 0.029377 LBFGSLineSearch: 5 01:26:20 30.384001 0.003424 LBFGSLineSearch: 6 01:26:20 30.384000 0.000086 LBFGSLineSearch: 7 01:26:23 30.384000 0.000001 Minimization converged after 7 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:35 37.389969 1.401193 LBFGSLineSearch: 1 01:26:37 37.301163 0.126252 LBFGSLineSearch: 2 01:26:38 37.300483 0.099081 LBFGSLineSearch: 3 01:26:40 37.300032 0.060900 LBFGSLineSearch: 4 01:26:41 37.299833 0.038072 LBFGSLineSearch: 5 01:26:42 37.299672 0.035453 LBFGSLineSearch: 6 01:26:42 37.299544 0.030610 LBFGSLineSearch: 7 01:26:43 37.299472 0.017660 LBFGSLineSearch: 8 01:26:44 37.299457 0.005182 LBFGSLineSearch: 9 01:26:45 37.299455 0.000656 LBFGSLineSearch: 10 01:26:46 37.299455 0.000054 LBFGSLineSearch: 11 01:26:47 37.299455 0.000003 Minimization converged after 11 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:58 44.963602 1.532832 LBFGSLineSearch: 1 01:27:00 44.862551 0.133060 LBFGSLineSearch: 2 01:27:02 44.861802 0.102584 LBFGSLineSearch: 3 01:27:03 44.861325 0.062843 LBFGSLineSearch: 4 01:27:05 44.861119 0.038382 LBFGSLineSearch: 5 01:27:06 44.860958 0.035976 LBFGSLineSearch: 6 01:27:09 44.860822 0.030160 LBFGSLineSearch: 7 01:27:10 44.860758 0.015536 LBFGSLineSearch: 8 01:27:11 44.860747 0.003767 LBFGSLineSearch: 9 01:27:14 44.860746 0.000396 LBFGSLineSearch: 10 01:27:16 44.860746 0.000029 LBFGSLineSearch: 11 01:27:18 44.860746 0.000002 Minimization converged after 11 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:27 53.236524 1.675157 LBFGSLineSearch: 1 01:27:27 53.121845 0.140259 LBFGSLineSearch: 2 01:27:27 53.121019 0.106025 LBFGSLineSearch: 3 01:27:27 53.120514 0.064614 LBFGSLineSearch: 4 01:27:28 53.120305 0.039025 LBFGSLineSearch: 5 01:27:29 53.120097 0.045610 LBFGSLineSearch: 6 01:27:30 53.119939 0.007404 LBFGSLineSearch: 7 01:27:31 53.119937 0.001409 LBFGSLineSearch: 8 01:27:31 53.119937 0.000000 Minimization converged after 8 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:41 62.264301 1.828873 LBFGSLineSearch: 1 01:27:43 62.160390 0.906173 LBFGSLineSearch: 2 01:27:44 62.133583 0.101012 LBFGSLineSearch: 3 01:27:46 62.132904 0.049174 LBFGSLineSearch: 4 01:27:48 62.132627 0.057789 LBFGSLineSearch: 5 01:27:49 62.132493 0.022705 LBFGSLineSearch: 6 01:27:49 62.132468 0.000032 LBFGSLineSearch: 7 01:27:50 62.132468 0.000000 Minimization converged after 7 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:57 72.106028 1.994712 LBFGSLineSearch: 1 01:27:58 71.984942 0.930611 LBFGSLineSearch: 2 01:27:58 71.958443 0.104365 LBFGSLineSearch: 3 01:27:59 71.957767 0.052926 LBFGSLineSearch: 4 01:28:00 71.957548 0.056286 LBFGSLineSearch: 5 01:28:03 71.957303 0.000911 LBFGSLineSearch: 6 01:28:05 71.957303 0.000006 Minimization converged after 6 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:15 82.824487 2.173443 LBFGSLineSearch: 1 01:28:18 82.683912 0.947266 LBFGSLineSearch: 2 01:28:19 82.658246 0.107708 LBFGSLineSearch: 3 01:28:21 82.657586 0.057669 LBFGSLineSearch: 4 01:28:21 82.657402 0.039756 LBFGSLineSearch: 5 01:28:24 82.657170 0.050950 LBFGSLineSearch: 6 01:28:26 82.657100 0.022538 LBFGSLineSearch: 7 01:28:27 82.657082 0.000023 LBFGSLineSearch: 8 01:28:29 82.657082 0.000000 Minimization converged after 8 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:42 94.486291 2.365842 LBFGSLineSearch: 1 01:28:45 94.323723 0.954162 LBFGSLineSearch: 2 01:28:47 94.299454 0.111006 LBFGSLineSearch: 3 01:28:49 94.298818 0.062900 LBFGSLineSearch: 4 01:28:50 94.298594 0.041464 LBFGSLineSearch: 5 01:28:51 94.298367 0.052214 LBFGSLineSearch: 6 01:28:52 94.298288 0.023538 LBFGSLineSearch: 7 01:28:52 94.298268 0.000031 LBFGSLineSearch: 8 01:28:54 94.298268 0.000000 Minimization converged after 8 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:06 107.162033 2.572753 LBFGSLineSearch: 1 01:29:06 106.974792 0.949058 LBFGSLineSearch: 2 01:29:06 106.952498 0.114215 LBFGSLineSearch: 3 01:29:07 106.951886 0.067959 LBFGSLineSearch: 4 01:29:07 106.951624 0.043442 LBFGSLineSearch: 5 01:29:08 106.951400 0.052222 LBFGSLineSearch: 6 01:29:10 106.951291 0.000158 LBFGSLineSearch: 7 01:29:11 106.951291 0.000000 Minimization converged after 7 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:24 120.926426 2.795027 LBFGSLineSearch: 1 01:29:27 120.711683 0.929387 LBFGSLineSearch: 2 01:29:29 120.691917 0.117267 LBFGSLineSearch: 3 01:29:32 120.691410 0.089288 LBFGSLineSearch: 4 01:29:33 120.691031 0.045251 LBFGSLineSearch: 5 01:29:35 120.690809 0.043641 LBFGSLineSearch: 6 01:29:35 120.690692 0.000339 LBFGSLineSearch: 7 01:29:37 120.690692 0.000001 Minimization converged after 7 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:49 135.858441 3.033551 LBFGSLineSearch: 1 01:29:50 135.613256 0.892243 LBFGSLineSearch: 2 01:29:51 135.596497 0.120071 LBFGSLineSearch: 3 01:29:53 135.595953 0.086178 LBFGSLineSearch: 4 01:29:55 135.595598 0.046866 LBFGSLineSearch: 5 01:29:56 135.595382 0.045508 LBFGSLineSearch: 6 01:29:57 135.595255 0.000476 LBFGSLineSearch: 7 01:29:58 135.595255 0.000002 Minimization converged after 7 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:10 152.041430 3.289237 LBFGSLineSearch: 1 01:30:11 151.762811 0.834353 LBFGSLineSearch: 2 01:30:12 151.749392 0.122505 LBFGSLineSearch: 3 01:30:13 151.748814 0.079752 LBFGSLineSearch: 4 01:30:14 151.748477 0.047472 LBFGSLineSearch: 5 01:30:16 151.748265 0.046850 LBFGSLineSearch: 6 01:30:19 151.748136 0.000251 LBFGSLineSearch: 7 01:30:21 151.748136 0.000001 Minimization converged after 7 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:32 169.563241 3.563022 LBFGSLineSearch: 1 01:30:33 169.248221 0.752055 LBFGSLineSearch: 2 01:30:34 169.238235 0.124406 LBFGSLineSearch: 3 01:30:37 169.237631 0.088290 LBFGSLineSearch: 4 01:30:37 169.237298 0.046492 LBFGSLineSearch: 5 01:30:38 169.237095 0.048279 LBFGSLineSearch: 6 01:30:38 169.236969 0.000527 LBFGSLineSearch: 7 01:30:39 169.236969 0.000004 Minimization converged after 7 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:48 188.516309 3.855872 LBFGSLineSearch: 1 01:30:50 188.162051 0.641266 LBFGSLineSearch: 2 01:30:50 188.155233 0.139672 LBFGSLineSearch: 3 01:30:51 188.154612 0.100863 LBFGSLineSearch: 4 01:30:51 188.154264 0.043842 LBFGSLineSearch: 5 01:30:52 188.154076 0.048985 LBFGSLineSearch: 6 01:30:52 188.153959 0.001883 LBFGSLineSearch: 7 01:30:53 188.153959 0.000093 LBFGSLineSearch: 8 01:30:53 188.153959 0.000000 Minimization converged after 8 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:05 208.997728 4.168754 LBFGSLineSearch: 1 01:31:06 208.601657 0.497478 LBFGSLineSearch: 2 01:31:07 208.597230 0.159266 LBFGSLineSearch: 3 01:31:08 208.596593 0.119941 LBFGSLineSearch: 4 01:31:10 208.596215 0.042631 LBFGSLineSearch: 5 01:31:13 208.596039 0.046767 LBFGSLineSearch: 6 01:31:14 208.595968 0.021088 LBFGSLineSearch: 7 01:31:16 208.595951 0.000101 LBFGSLineSearch: 8 01:31:20 208.595951 0.000002 Minimization converged after 8 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:33 231.109280 4.502666 LBFGSLineSearch: 1 01:31:34 230.669251 0.315749 LBFGSLineSearch: 2 01:31:34 230.665734 0.181514 LBFGSLineSearch: 3 01:31:35 230.664782 0.054920 LBFGSLineSearch: 4 01:31:35 230.664600 0.051264 LBFGSLineSearch: 5 01:31:35 230.664453 0.000161 LBFGSLineSearch: 6 01:31:36 230.664453 0.000001 Minimization converged after 6 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:46 254.957413 4.858593 LBFGSLineSearch: 1 01:31:46 254.471920 0.352929 LBFGSLineSearch: 2 01:31:47 254.466893 0.206743 LBFGSLineSearch: 3 01:31:49 254.465933 0.115037 LBFGSLineSearch: 4 01:31:50 254.465770 0.046117 LBFGSLineSearch: 5 01:31:50 254.465660 0.030069 LBFGSLineSearch: 6 01:31:52 254.465618 0.013898 LBFGSLineSearch: 7 01:31:52 254.465607 0.000025 LBFGSLineSearch: 8 01:31:55 254.465607 0.000000 Minimization converged after 8 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:07 280.653140 5.237507 LBFGSLineSearch: 1 01:32:08 280.121568 0.675195 LBFGSLineSearch: 2 01:32:09 280.111378 0.235349 LBFGSLineSearch: 3 01:32:10 280.110443 0.132340 LBFGSLineSearch: 4 01:32:10 280.110180 0.047345 LBFGSLineSearch: 5 01:32:11 280.110119 0.025447 LBFGSLineSearch: 6 01:32:12 280.110075 0.000504 LBFGSLineSearch: 7 01:32:14 280.110075 0.000001 Minimization converged after 7 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:23 308.311815 5.640348 LBFGSLineSearch: 1 01:32:24 307.734742 1.057947 LBFGSLineSearch: 2 01:32:25 307.714152 0.267723 LBFGSLineSearch: 3 01:32:27 307.713169 0.124266 LBFGSLineSearch: 4 01:32:27 307.712844 0.038104 LBFGSLineSearch: 5 01:32:28 307.712826 0.016057 LBFGSLineSearch: 6 01:32:28 307.712811 0.010166 LBFGSLineSearch: 7 01:32:29 307.712802 0.005555 LBFGSLineSearch: 8 01:32:30 307.712801 0.002177 LBFGSLineSearch: 9 01:32:31 307.712801 0.000237 LBFGSLineSearch: 10 01:32:33 307.712801 0.000006 Minimization converged after 10 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:43 338.052729 6.067992 LBFGSLineSearch: 1 01:32:45 337.432271 1.508189 LBFGSLineSearch: 2 01:32:46 337.394043 0.304087 LBFGSLineSearch: 3 01:32:47 337.392963 0.106196 LBFGSLineSearch: 4 01:32:49 337.392577 0.019685 LBFGSLineSearch: 5 01:32:50 337.392571 0.002077 LBFGSLineSearch: 6 01:32:52 337.392570 0.000859 LBFGSLineSearch: 7 01:32:52 337.392570 0.000075 LBFGSLineSearch: 8 01:32:53 337.392570 0.000000 Minimization converged after 8 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:03 369.998419 6.521170 LBFGSLineSearch: 1 01:33:04 369.338616 2.033028 LBFGSLineSearch: 2 01:33:05 369.273033 0.343956 LBFGSLineSearch: 3 01:33:07 369.271829 0.112483 LBFGSLineSearch: 4 01:33:07 369.271348 0.021371 LBFGSLineSearch: 5 01:33:08 369.271324 0.022703 LBFGSLineSearch: 6 01:33:08 369.271306 0.023088 LBFGSLineSearch: 7 01:33:08 369.271294 0.010980 LBFGSLineSearch: 8 01:33:09 369.271292 0.002186 LBFGSLineSearch: 9 01:33:10 369.271292 0.000137 LBFGSLineSearch: 10 01:33:10 369.271292 0.000015 LBFGSLineSearch: 11 01:33:11 369.271292 0.000000 Minimization converged after 11 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:21 404.273588 7.000459 LBFGSLineSearch: 1 01:33:21 403.580798 2.639296 LBFGSLineSearch: 2 01:33:23 403.475167 0.384727 LBFGSLineSearch: 3 01:33:25 403.473833 0.130299 LBFGSLineSearch: 4 01:33:27 403.473194 0.047237 LBFGSLineSearch: 5 01:33:30 403.473008 0.078561 LBFGSLineSearch: 6 01:33:31 403.472866 0.000743 LBFGSLineSearch: 7 01:33:31 403.472866 0.000095 LBFGSLineSearch: 8 01:33:33 403.472866 0.000000 Minimization converged after 8 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:43 441.003479 7.506123 LBFGSLineSearch: 1 01:33:46 440.286760 3.332906 LBFGSLineSearch: 2 01:33:49 440.124975 0.418542 LBFGSLineSearch: 3 01:33:50 440.123558 0.142174 LBFGSLineSearch: 4 01:33:52 440.122651 0.100662 LBFGSLineSearch: 5 01:33:56 440.121951 0.127500 LBFGSLineSearch: 6 01:33:58 440.121546 0.001951 LBFGSLineSearch: 7 01:34:01 440.121546 0.000035 LBFGSLineSearch: 8 01:34:04 440.121546 0.000000 Minimization converged after 8 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:12 480.311633 8.038017 LBFGSLineSearch: 1 01:34:13 479.372080 0.881036 LBFGSLineSearch: 2 01:34:13 479.345560 0.431830 LBFGSLineSearch: 3 01:34:14 479.343835 0.178444 LBFGSLineSearch: 4 01:34:16 479.341488 0.242032 LBFGSLineSearch: 5 01:34:18 479.339545 0.007366 LBFGSLineSearch: 6 01:34:19 479.339544 0.000269 LBFGSLineSearch: 7 01:34:22 479.339544 0.000003 Minimization converged after 7 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:37 522.316308 8.595356 LBFGSLineSearch: 1 01:34:37 521.289653 1.048920 LBFGSLineSearch: 2 01:34:37 521.254621 0.370755 LBFGSLineSearch: 3 01:34:38 521.253233 0.311614 LBFGSLineSearch: 4 01:34:40 521.243439 0.255498 LBFGSLineSearch: 5 01:34:41 521.241924 0.031493 LBFGSLineSearch: 6 01:34:44 521.241902 0.000605 LBFGSLineSearch: 7 01:34:46 521.241902 0.000102 LBFGSLineSearch: 8 01:34:48 521.241902 0.000002 Minimization converged after 8 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:57 567.118791 9.175380 LBFGSLineSearch: 1 01:34:58 565.998319 1.243274 LBFGSLineSearch: 2 01:34:58 565.953328 0.546642 LBFGSLineSearch: 3 01:34:59 565.948699 0.567344 LBFGSLineSearch: 4 01:35:03 540.887768 15.613281 LBFGSLineSearch: 5 01:35:04 540.886357 15.073864 LBFGSLineSearch: 6 01:35:05 536.277388 19.140557 LBFGSLineSearch: 7 01:35:06 535.546983 18.546281 Failed to get energy or crystal structure at pressure 2896.3093757400993 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:08 -36.565503 0.001122 LBFGSLineSearch: 1 01:35:10 -36.565503 0.000252 LBFGSLineSearch: 2 01:35:11 -36.565503 0.000034 LBFGSLineSearch: 3 01:35:12 -36.565503 0.000039 LBFGSLineSearch: 4 01:35:14 -36.565503 0.000002 Minimization converged after 4 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:26 -36.827095 0.052319 LBFGSLineSearch: 1 01:35:26 -36.827422 0.017130 LBFGSLineSearch: 2 01:35:28 -36.827434 0.011151 LBFGSLineSearch: 3 01:35:30 -36.827441 0.007159 LBFGSLineSearch: 4 01:35:32 -36.827446 0.005321 LBFGSLineSearch: 5 01:35:32 -36.827451 0.006759 LBFGSLineSearch: 6 01:35:33 -36.827457 0.003770 LBFGSLineSearch: 7 01:35:33 -36.827459 0.002500 LBFGSLineSearch: 8 01:35:34 -36.827460 0.000439 LBFGSLineSearch: 9 01:35:35 -36.827460 0.000000 Minimization converged after 9 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:44 -37.089786 0.052465 LBFGSLineSearch: 1 01:35:45 -37.090120 0.018228 LBFGSLineSearch: 2 01:35:45 -37.090134 0.011601 LBFGSLineSearch: 3 01:35:47 -37.090142 0.007664 LBFGSLineSearch: 4 01:35:47 -37.090148 0.005557 LBFGSLineSearch: 5 01:35:49 -37.090152 0.006884 LBFGSLineSearch: 6 01:35:50 -37.090160 0.003960 LBFGSLineSearch: 7 01:35:52 -37.090162 0.002513 LBFGSLineSearch: 8 01:35:53 -37.090163 0.000616 LBFGSLineSearch: 9 01:35:53 -37.090163 0.000001 Minimization converged after 9 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:04 -37.353247 0.052617 LBFGSLineSearch: 1 01:36:05 -37.353589 0.019601 LBFGSLineSearch: 2 01:36:05 -37.353607 0.011704 LBFGSLineSearch: 3 01:36:06 -37.353617 0.008731 LBFGSLineSearch: 4 01:36:07 -37.353623 0.006824 LBFGSLineSearch: 5 01:36:08 -37.353632 0.003548 LBFGSLineSearch: 6 01:36:08 -37.353634 0.002831 LBFGSLineSearch: 7 01:36:09 -37.353636 0.002408 LBFGSLineSearch: 8 01:36:09 -37.353637 0.000002 Minimization converged after 8 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:17 -37.617494 0.052771 LBFGSLineSearch: 1 01:36:17 -37.617830 0.017704 LBFGSLineSearch: 2 01:36:18 -37.617843 0.011126 LBFGSLineSearch: 3 01:36:19 -37.617853 0.008363 LBFGSLineSearch: 4 01:36:20 -37.617859 0.005994 LBFGSLineSearch: 5 01:36:21 -37.617867 0.002927 LBFGSLineSearch: 6 01:36:21 -37.617868 0.002783 LBFGSLineSearch: 7 01:36:22 -37.617869 0.002871 LBFGSLineSearch: 8 01:36:24 -37.617870 0.000002 Minimization converged after 8 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:34 -37.882483 0.052922 LBFGSLineSearch: 1 01:36:36 -37.882824 0.018160 LBFGSLineSearch: 2 01:36:37 -37.882838 0.011267 LBFGSLineSearch: 3 01:36:40 -37.882847 0.008545 LBFGSLineSearch: 4 01:36:42 -37.882854 0.006042 LBFGSLineSearch: 5 01:36:42 -37.882862 0.003020 LBFGSLineSearch: 6 01:36:43 -37.882863 0.002797 LBFGSLineSearch: 7 01:36:44 -37.882864 0.002889 LBFGSLineSearch: 8 01:36:46 -37.882865 0.000002 Minimization converged after 8 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:53 -38.148245 0.053075 LBFGSLineSearch: 1 01:36:54 -38.148591 0.018623 LBFGSLineSearch: 2 01:36:54 -38.148606 0.011413 LBFGSLineSearch: 3 01:36:56 -38.148615 0.008718 LBFGSLineSearch: 4 01:36:57 -38.148622 0.006096 LBFGSLineSearch: 5 01:36:58 -38.148630 0.003109 LBFGSLineSearch: 6 01:37:00 -38.148632 0.002812 LBFGSLineSearch: 7 01:37:01 -38.148633 0.002901 LBFGSLineSearch: 8 01:37:03 -38.148634 0.000002 Minimization converged after 8 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:14 -38.414794 0.053231 LBFGSLineSearch: 1 01:37:14 -38.415144 0.019092 LBFGSLineSearch: 2 01:37:16 -38.415160 0.011563 LBFGSLineSearch: 3 01:37:16 -38.415170 0.008886 LBFGSLineSearch: 4 01:37:17 -38.415177 0.006155 LBFGSLineSearch: 5 01:37:17 -38.415185 0.003194 LBFGSLineSearch: 6 01:37:18 -38.415187 0.002827 LBFGSLineSearch: 7 01:37:19 -38.415188 0.002910 LBFGSLineSearch: 8 01:37:22 -38.415190 0.000002 Minimization converged after 8 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:32 -38.682143 0.053390 LBFGSLineSearch: 1 01:37:33 -38.682497 0.019569 LBFGSLineSearch: 2 01:37:34 -38.682514 0.011718 LBFGSLineSearch: 3 01:37:36 -38.682525 0.009049 LBFGSLineSearch: 4 01:37:39 -38.682532 0.006220 LBFGSLineSearch: 5 01:37:43 -38.682540 0.003278 LBFGSLineSearch: 6 01:37:46 -38.682542 0.002842 LBFGSLineSearch: 7 01:37:47 -38.682543 0.002917 LBFGSLineSearch: 8 01:37:49 -38.682545 0.000002 Minimization converged after 8 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:58 -38.950304 0.053551 LBFGSLineSearch: 1 01:37:58 -38.950663 0.020053 LBFGSLineSearch: 2 01:37:59 -38.950682 0.011878 LBFGSLineSearch: 3 01:38:00 -38.950693 0.009210 LBFGSLineSearch: 4 01:38:01 -38.950700 0.006289 LBFGSLineSearch: 5 01:38:02 -38.950709 0.003362 LBFGSLineSearch: 6 01:38:02 -38.950710 0.002858 LBFGSLineSearch: 7 01:38:04 -38.950712 0.002922 LBFGSLineSearch: 8 01:38:04 -38.950713 0.000002 Minimization converged after 8 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:15 -39.219293 0.053715 LBFGSLineSearch: 1 01:38:16 -39.219657 0.020545 LBFGSLineSearch: 2 01:38:17 -39.219677 0.012043 LBFGSLineSearch: 3 01:38:17 -39.219688 0.009370 LBFGSLineSearch: 4 01:38:18 -39.219696 0.006364 LBFGSLineSearch: 5 01:38:19 -39.219705 0.003446 LBFGSLineSearch: 6 01:38:21 -39.219707 0.002875 LBFGSLineSearch: 7 01:38:24 -39.219708 0.002925 LBFGSLineSearch: 8 01:38:26 -39.219709 0.000002 Minimization converged after 8 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:35 -39.489124 0.053882 LBFGSLineSearch: 1 01:38:36 -39.489492 0.021045 LBFGSLineSearch: 2 01:38:36 -39.489514 0.012214 LBFGSLineSearch: 3 01:38:37 -39.489526 0.009529 LBFGSLineSearch: 4 01:38:37 -39.489534 0.006443 LBFGSLineSearch: 5 01:38:37 -39.489543 0.003530 LBFGSLineSearch: 6 01:38:38 -39.489545 0.002892 LBFGSLineSearch: 7 01:38:38 -39.489547 0.002927 LBFGSLineSearch: 8 01:38:39 -39.489548 0.000002 Minimization converged after 8 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:50 -39.759813 0.054052 LBFGSLineSearch: 1 01:38:52 -39.760186 0.021554 LBFGSLineSearch: 2 01:38:53 -39.760210 0.012391 LBFGSLineSearch: 3 01:38:53 -39.760222 0.009689 LBFGSLineSearch: 4 01:38:53 -39.760230 0.006528 LBFGSLineSearch: 5 01:38:54 -39.760239 0.003616 LBFGSLineSearch: 6 01:38:55 -39.760241 0.002909 LBFGSLineSearch: 7 01:38:56 -39.760243 0.002928 LBFGSLineSearch: 8 01:38:58 -39.760244 0.000002 Minimization converged after 8 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:11 -40.031375 0.054225 LBFGSLineSearch: 1 01:39:12 -40.031753 0.022071 LBFGSLineSearch: 2 01:39:12 -40.031778 0.012575 LBFGSLineSearch: 3 01:39:12 -40.031791 0.009852 LBFGSLineSearch: 4 01:39:13 -40.031799 0.006617 LBFGSLineSearch: 5 01:39:13 -40.031809 0.003704 LBFGSLineSearch: 6 01:39:13 -40.031811 0.002927 LBFGSLineSearch: 7 01:39:13 -40.031813 0.002929 LBFGSLineSearch: 8 01:39:14 -40.031814 0.000002 Minimization converged after 8 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:23 -40.303827 0.054401 LBFGSLineSearch: 1 01:39:23 -40.304210 0.022597 LBFGSLineSearch: 2 01:39:24 -40.304237 0.012765 LBFGSLineSearch: 3 01:39:24 -40.304250 0.010017 LBFGSLineSearch: 4 01:39:25 -40.304259 0.006711 LBFGSLineSearch: 5 01:39:25 -40.304269 0.003795 LBFGSLineSearch: 6 01:39:25 -40.304271 0.002947 LBFGSLineSearch: 7 01:39:26 -40.304273 0.002928 LBFGSLineSearch: 8 01:39:28 -40.304275 0.000002 Minimization converged after 8 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:39 -40.577186 0.054581 LBFGSLineSearch: 1 01:39:40 -40.577574 0.023133 LBFGSLineSearch: 2 01:39:40 -40.577604 0.012962 LBFGSLineSearch: 3 01:39:41 -40.577617 0.010186 LBFGSLineSearch: 4 01:39:41 -40.577626 0.006809 LBFGSLineSearch: 5 01:39:41 -40.577637 0.003888 LBFGSLineSearch: 6 01:39:42 -40.577639 0.002966 LBFGSLineSearch: 7 01:39:42 -40.577641 0.002927 LBFGSLineSearch: 8 01:39:44 -40.577642 0.000002 Minimization converged after 8 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:55 -40.851470 0.054764 LBFGSLineSearch: 1 01:39:55 -40.851863 0.023679 LBFGSLineSearch: 2 01:39:55 -40.851895 0.013167 LBFGSLineSearch: 3 01:39:56 -40.851909 0.010360 LBFGSLineSearch: 4 01:39:57 -40.851919 0.006913 LBFGSLineSearch: 5 01:39:58 -40.851930 0.003984 LBFGSLineSearch: 6 01:39:58 -40.851932 0.002987 LBFGSLineSearch: 7 01:39:58 -40.851934 0.002925 LBFGSLineSearch: 8 01:39:59 -40.851936 0.000002 Minimization converged after 8 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:07 -41.126698 0.054951 LBFGSLineSearch: 1 01:40:08 -41.127097 0.024235 LBFGSLineSearch: 2 01:40:08 -41.127131 0.013380 LBFGSLineSearch: 3 01:40:08 -41.127146 0.010540 LBFGSLineSearch: 4 01:40:08 -41.127156 0.007022 LBFGSLineSearch: 5 01:40:09 -41.127167 0.004085 LBFGSLineSearch: 6 01:40:09 -41.127170 0.003009 LBFGSLineSearch: 7 01:40:11 -41.127172 0.002922 LBFGSLineSearch: 8 01:40:12 -41.127173 0.000002 Minimization converged after 8 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:24 -41.402890 0.055142 LBFGSLineSearch: 1 01:40:25 -41.403294 0.024801 LBFGSLineSearch: 2 01:40:25 -41.403331 0.013602 LBFGSLineSearch: 3 01:40:26 -41.403347 0.010726 LBFGSLineSearch: 4 01:40:28 -41.403357 0.007137 LBFGSLineSearch: 5 01:40:28 -41.403368 0.004189 LBFGSLineSearch: 6 01:40:30 -41.403371 0.003031 LBFGSLineSearch: 7 01:40:30 -41.403373 0.002919 LBFGSLineSearch: 8 01:40:31 -41.403375 0.000002 Minimization converged after 8 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:40 -41.680065 0.055337 LBFGSLineSearch: 1 01:40:40 -41.680476 0.025377 LBFGSLineSearch: 2 01:40:41 -41.680516 0.013829 LBFGSLineSearch: 3 01:40:41 -41.680532 0.010917 LBFGSLineSearch: 4 01:40:42 -41.680542 0.007257 LBFGSLineSearch: 5 01:40:42 -41.680554 0.004297 LBFGSLineSearch: 6 01:40:42 -41.680557 0.003053 LBFGSLineSearch: 7 01:40:42 -41.680559 0.002908 LBFGSLineSearch: 8 01:40:43 -41.680561 0.000028 LBFGSLineSearch: 9 01:40:44 -41.680561 0.000000 Minimization converged after 9 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:55 -41.958246 0.055537 LBFGSLineSearch: 1 01:40:56 -41.958663 0.025904 LBFGSLineSearch: 2 01:40:56 -41.958705 0.014010 LBFGSLineSearch: 3 01:40:57 -41.958722 0.011076 LBFGSLineSearch: 4 01:40:58 -41.958733 0.007371 LBFGSLineSearch: 5 01:40:59 -41.958745 0.004404 LBFGSLineSearch: 6 01:41:00 -41.958749 0.003055 LBFGSLineSearch: 7 01:41:00 -41.958751 0.002876 LBFGSLineSearch: 8 01:41:02 -41.958752 0.000111 LBFGSLineSearch: 9 01:41:02 -41.958752 0.000001 Minimization converged after 9 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:13 -42.237453 0.055740 LBFGSLineSearch: 1 01:41:14 -42.237874 0.026323 LBFGSLineSearch: 2 01:41:15 -42.237919 0.014122 LBFGSLineSearch: 3 01:41:15 -42.237937 0.011199 LBFGSLineSearch: 4 01:41:15 -42.237948 0.007467 LBFGSLineSearch: 5 01:41:16 -42.237960 0.004515 LBFGSLineSearch: 6 01:41:16 -42.237964 0.003033 LBFGSLineSearch: 7 01:41:16 -42.237966 0.002831 LBFGSLineSearch: 8 01:41:17 -42.237968 0.000195 LBFGSLineSearch: 9 01:41:17 -42.237968 0.000003 Minimization converged after 9 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:26 -42.517701 0.055947 LBFGSLineSearch: 1 01:41:27 -42.518128 0.026645 LBFGSLineSearch: 2 01:41:28 -42.518175 0.014182 LBFGSLineSearch: 3 01:41:29 -42.518194 0.011304 LBFGSLineSearch: 4 01:41:32 -42.518205 0.007549 LBFGSLineSearch: 5 01:41:35 -42.518217 0.004633 LBFGSLineSearch: 6 01:41:37 -42.518221 0.002997 LBFGSLineSearch: 7 01:41:37 -42.518223 0.002781 LBFGSLineSearch: 8 01:41:38 -42.518224 0.001327 LBFGSLineSearch: 9 01:41:38 -42.518225 0.000009 Minimization converged after 9 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:47 -42.799008 0.056159 LBFGSLineSearch: 1 01:41:49 -42.799439 0.026887 LBFGSLineSearch: 2 01:41:50 -42.799488 0.014210 LBFGSLineSearch: 3 01:41:51 -42.799508 0.011415 LBFGSLineSearch: 4 01:41:53 -42.799519 0.007626 LBFGSLineSearch: 5 01:41:54 -42.799535 0.003257 LBFGSLineSearch: 6 01:41:54 -42.799539 0.001121 LBFGSLineSearch: 7 01:41:54 -42.799539 0.000055 LBFGSLineSearch: 8 01:41:55 -42.799539 0.000000 Minimization converged after 8 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:04 -43.081387 0.056370 LBFGSLineSearch: 1 01:42:04 -43.081822 0.027089 LBFGSLineSearch: 2 01:42:05 -43.081874 0.014254 LBFGSLineSearch: 3 01:42:05 -43.081894 0.011573 LBFGSLineSearch: 4 01:42:06 -43.081905 0.007715 LBFGSLineSearch: 5 01:42:06 -43.081921 0.003176 LBFGSLineSearch: 6 01:42:06 -43.081925 0.000620 LBFGSLineSearch: 7 01:42:06 -43.081926 0.000011 LBFGSLineSearch: 8 01:42:07 -43.081926 0.000000 Minimization converged after 8 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:12 -43.364853 0.056586 LBFGSLineSearch: 1 01:42:13 -43.365292 0.027268 LBFGSLineSearch: 2 01:42:14 -43.365345 0.014331 LBFGSLineSearch: 3 01:42:16 -43.365367 0.011790 LBFGSLineSearch: 4 01:42:17 -43.365378 0.007827 LBFGSLineSearch: 5 01:42:17 -43.365395 0.003161 LBFGSLineSearch: 6 01:42:19 -43.365399 0.000664 LBFGSLineSearch: 7 01:42:20 -43.365399 0.000015 LBFGSLineSearch: 8 01:42:22 -43.365399 0.000000 Minimization converged after 8 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:29 -43.649421 0.056804 LBFGSLineSearch: 1 01:42:30 -43.649864 0.027486 LBFGSLineSearch: 2 01:42:33 -43.649918 0.014497 LBFGSLineSearch: 3 01:42:36 -43.649941 0.012102 LBFGSLineSearch: 4 01:42:38 -43.649953 0.007991 LBFGSLineSearch: 5 01:42:39 -43.649970 0.003193 LBFGSLineSearch: 6 01:42:41 -43.649975 0.000727 LBFGSLineSearch: 7 01:42:42 -43.649975 0.000022 LBFGSLineSearch: 8 01:42:42 -43.649975 0.000000 Minimization converged after 8 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:52 -43.935108 0.057027 LBFGSLineSearch: 1 01:42:55 -43.935555 0.027820 LBFGSLineSearch: 2 01:42:57 -43.935612 0.014819 LBFGSLineSearch: 3 01:42:59 -43.935636 0.012548 LBFGSLineSearch: 4 01:43:00 -43.935649 0.008244 LBFGSLineSearch: 5 01:43:03 -43.935667 0.003301 LBFGSLineSearch: 6 01:43:04 -43.935672 0.000822 LBFGSLineSearch: 7 01:43:05 -43.935673 0.000030 LBFGSLineSearch: 8 01:43:05 -43.935673 0.000000 Minimization converged after 8 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:14 -44.221938 0.057253 LBFGSLineSearch: 1 01:43:16 -44.222389 0.028389 LBFGSLineSearch: 2 01:43:17 -44.222448 0.015389 LBFGSLineSearch: 3 01:43:18 -44.222475 0.013182 LBFGSLineSearch: 4 01:43:19 -44.222489 0.008642 LBFGSLineSearch: 5 01:43:20 -44.222510 0.003530 LBFGSLineSearch: 6 01:43:21 -44.222516 0.001014 LBFGSLineSearch: 7 01:43:21 -44.222516 0.000044 LBFGSLineSearch: 8 01:43:23 -44.222516 0.000000 Minimization converged after 8 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:35 -44.509943 0.057485 LBFGSLineSearch: 1 01:43:35 -44.510400 0.029374 LBFGSLineSearch: 2 01:43:35 -44.510463 0.016353 LBFGSLineSearch: 3 01:43:36 -44.510492 0.014094 LBFGSLineSearch: 4 01:43:36 -44.510508 0.009263 LBFGSLineSearch: 5 01:43:36 -44.510534 0.003958 LBFGSLineSearch: 6 01:43:37 -44.510541 0.001357 LBFGSLineSearch: 7 01:43:37 -44.510541 0.000068 LBFGSLineSearch: 8 01:43:37 -44.510541 0.000000 Minimization converged after 8 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:45 -44.799175 0.057727 LBFGSLineSearch: 1 01:43:46 -44.799641 0.031080 LBFGSLineSearch: 2 01:43:46 -44.799712 0.017986 LBFGSLineSearch: 3 01:43:46 -44.799744 0.015479 LBFGSLineSearch: 4 01:43:47 -44.799764 0.010221 LBFGSLineSearch: 5 01:43:48 -44.799800 0.004748 LBFGSLineSearch: 6 01:43:48 -44.799809 0.002053 LBFGSLineSearch: 7 01:43:49 -44.799810 0.000139 LBFGSLineSearch: 8 01:43:49 -44.799810 0.000022 LBFGSLineSearch: 9 01:43:49 -44.799810 0.000000 Minimization converged after 9 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:56 -45.089731 0.057984 LBFGSLineSearch: 1 01:43:57 -45.090212 0.034095 LBFGSLineSearch: 2 01:43:57 -45.090299 0.020929 LBFGSLineSearch: 3 01:43:57 -45.090335 0.017877 LBFGSLineSearch: 4 01:43:58 -45.090366 0.011630 LBFGSLineSearch: 5 01:43:58 -45.090425 0.006365 LBFGSLineSearch: 6 01:43:58 -45.090440 0.003583 LBFGSLineSearch: 7 01:43:59 -45.090442 0.000461 LBFGSLineSearch: 8 01:44:00 -45.090442 0.000000 Minimization converged after 8 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:08 -45.381833 0.058278 LBFGSLineSearch: 1 01:44:09 -45.382343 0.039905 LBFGSLineSearch: 2 01:44:10 -45.382477 0.027468 LBFGSLineSearch: 3 01:44:10 -45.382524 0.023443 LBFGSLineSearch: 4 01:44:11 -45.382606 0.018430 LBFGSLineSearch: 5 01:44:13 -45.382760 0.008382 LBFGSLineSearch: 6 01:44:13 -45.382765 0.008461 LBFGSLineSearch: 7 01:44:13 -45.382778 0.005534 LBFGSLineSearch: 8 01:44:14 -45.382784 0.002022 LBFGSLineSearch: 9 01:44:14 -45.382785 0.000003 Minimization converged after 9 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:21 -45.676080 0.058662 LBFGSLineSearch: 1 01:44:22 -45.676591 0.035118 LBFGSLineSearch: 2 01:44:22 -45.676705 0.018715 LBFGSLineSearch: 3 01:44:24 -45.676743 0.015436 LBFGSLineSearch: 4 01:44:25 -45.676765 0.009952 LBFGSLineSearch: 5 01:44:26 -45.676798 0.003741 LBFGSLineSearch: 6 01:44:27 -45.676803 0.001399 LBFGSLineSearch: 7 01:44:28 -45.676804 0.000076 LBFGSLineSearch: 8 01:44:28 -45.676804 0.000000 Minimization converged after 8 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:36 -45.971554 0.058950 LBFGSLineSearch: 1 01:44:37 -45.972075 0.035956 LBFGSLineSearch: 2 01:44:38 -45.972198 0.019222 LBFGSLineSearch: 3 01:44:39 -45.972239 0.015950 LBFGSLineSearch: 4 01:44:40 -45.972263 0.010252 LBFGSLineSearch: 5 01:44:40 -45.972298 0.003802 LBFGSLineSearch: 6 01:44:40 -45.972304 0.001558 LBFGSLineSearch: 7 01:44:41 -45.972305 0.000101 LBFGSLineSearch: 8 01:44:41 -45.972305 0.000000 Minimization converged after 8 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:51 -46.268565 0.059252 LBFGSLineSearch: 1 01:44:51 -46.269095 0.036823 LBFGSLineSearch: 2 01:44:52 -46.269228 0.019764 LBFGSLineSearch: 3 01:44:52 -46.269272 0.016511 LBFGSLineSearch: 4 01:44:52 -46.269297 0.010577 LBFGSLineSearch: 5 01:44:53 -46.269336 0.003868 LBFGSLineSearch: 6 01:44:53 -46.269342 0.001757 LBFGSLineSearch: 7 01:44:53 -46.269343 0.000139 LBFGSLineSearch: 8 01:44:54 -46.269343 0.000013 LBFGSLineSearch: 9 01:44:55 -46.269343 0.000000 Minimization converged after 9 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:02 -46.567170 0.059565 LBFGSLineSearch: 1 01:45:03 -46.567710 0.037721 LBFGSLineSearch: 2 01:45:04 -46.567854 0.020345 LBFGSLineSearch: 3 01:45:05 -46.567902 0.017125 LBFGSLineSearch: 4 01:45:05 -46.567930 0.010931 LBFGSLineSearch: 5 01:45:05 -46.567972 0.003942 LBFGSLineSearch: 6 01:45:06 -46.567978 0.001977 LBFGSLineSearch: 7 01:45:06 -46.567979 0.000190 LBFGSLineSearch: 8 01:45:06 -46.567979 0.000000 Minimization converged after 8 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:15 -46.867435 0.059891 LBFGSLineSearch: 1 01:45:17 -46.867986 0.038651 LBFGSLineSearch: 2 01:45:17 -46.868142 0.020972 LBFGSLineSearch: 3 01:45:18 -46.868194 0.017800 LBFGSLineSearch: 4 01:45:19 -46.868225 0.011319 LBFGSLineSearch: 5 01:45:19 -46.868271 0.004024 LBFGSLineSearch: 6 01:45:20 -46.868278 0.002235 LBFGSLineSearch: 7 01:45:20 -46.868279 0.000263 LBFGSLineSearch: 8 01:45:21 -46.868279 0.000000 Minimization converged after 8 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:28 -47.169434 0.060231 LBFGSLineSearch: 1 01:45:29 -47.169996 0.039619 LBFGSLineSearch: 2 01:45:30 -47.170166 0.021651 LBFGSLineSearch: 3 01:45:32 -47.170222 0.018547 LBFGSLineSearch: 4 01:45:33 -47.170256 0.011746 LBFGSLineSearch: 5 01:45:33 -47.170307 0.004115 LBFGSLineSearch: 6 01:45:34 -47.170314 0.002540 LBFGSLineSearch: 7 01:45:34 -47.170316 0.000369 LBFGSLineSearch: 8 01:45:35 -47.170316 0.000000 Minimization converged after 8 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:41 -47.473247 0.060586 LBFGSLineSearch: 1 01:45:42 -47.473820 0.040627 LBFGSLineSearch: 2 01:45:43 -47.474005 0.022387 LBFGSLineSearch: 3 01:45:43 -47.474067 0.019376 LBFGSLineSearch: 4 01:45:43 -47.474104 0.012219 LBFGSLineSearch: 5 01:45:43 -47.474161 0.004217 LBFGSLineSearch: 6 01:45:44 -47.474168 0.002884 LBFGSLineSearch: 7 01:45:44 -47.474170 0.000516 LBFGSLineSearch: 8 01:45:46 -47.474170 0.000000 Minimization converged after 8 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:52 -47.778962 0.060959 LBFGSLineSearch: 1 01:45:53 -47.779715 0.024607 LBFGSLineSearch: 2 01:45:54 -47.779831 0.016816 LBFGSLineSearch: 3 01:45:54 -47.779849 0.013538 LBFGSLineSearch: 4 01:45:55 -47.779874 0.015156 LBFGSLineSearch: 5 01:45:56 -47.779923 0.004349 LBFGSLineSearch: 6 01:45:58 -47.779933 0.001109 LBFGSLineSearch: 7 01:45:58 -47.779933 0.000037 LBFGSLineSearch: 8 01:45:59 -47.779933 0.000000 Minimization converged after 8 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:05 -48.086683 0.061350 LBFGSLineSearch: 1 01:46:05 -48.087464 0.025475 LBFGSLineSearch: 2 01:46:05 -48.087592 0.017709 LBFGSLineSearch: 3 01:46:06 -48.087612 0.014157 LBFGSLineSearch: 4 01:46:06 -48.087640 0.015866 LBFGSLineSearch: 5 01:46:07 -48.087696 0.004485 LBFGSLineSearch: 6 01:46:08 -48.087707 0.001359 LBFGSLineSearch: 7 01:46:09 -48.087707 0.000060 LBFGSLineSearch: 8 01:46:10 -48.087707 0.000000 Minimization converged after 8 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:16 -48.396524 0.061764 LBFGSLineSearch: 1 01:46:16 -48.397337 0.026431 LBFGSLineSearch: 2 01:46:16 -48.397478 0.018705 LBFGSLineSearch: 3 01:46:17 -48.397502 0.014859 LBFGSLineSearch: 4 01:46:17 -48.397532 0.016669 LBFGSLineSearch: 5 01:46:18 -48.397598 0.004642 LBFGSLineSearch: 6 01:46:18 -48.397609 0.001674 LBFGSLineSearch: 7 01:46:18 -48.397609 0.000100 LBFGSLineSearch: 8 01:46:19 -48.397609 0.000000 Minimization converged after 8 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:26 -48.708620 0.062202 LBFGSLineSearch: 1 01:46:26 -48.709467 0.027492 LBFGSLineSearch: 2 01:46:27 -48.709624 0.019822 LBFGSLineSearch: 3 01:46:27 -48.709653 0.015662 LBFGSLineSearch: 4 01:46:27 -48.709687 0.017594 LBFGSLineSearch: 5 01:46:27 -48.709764 0.004827 LBFGSLineSearch: 6 01:46:27 -48.709775 0.002070 LBFGSLineSearch: 7 01:46:27 -48.709776 0.000174 LBFGSLineSearch: 8 01:46:28 -48.709776 0.000000 Minimization converged after 8 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:34 -49.023126 0.062670 LBFGSLineSearch: 1 01:46:35 -49.024013 0.028680 LBFGSLineSearch: 2 01:46:36 -49.024188 0.021092 LBFGSLineSearch: 3 01:46:36 -49.024223 0.016593 LBFGSLineSearch: 4 01:46:37 -49.024263 0.018672 LBFGSLineSearch: 5 01:46:39 -49.024353 0.005049 LBFGSLineSearch: 6 01:46:40 -49.024366 0.002569 LBFGSLineSearch: 7 01:46:40 -49.024367 0.000313 LBFGSLineSearch: 8 01:46:41 -49.024367 0.000000 Minimization converged after 8 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:47 -49.340231 0.063173 LBFGSLineSearch: 1 01:46:47 -49.341161 0.030022 LBFGSLineSearch: 2 01:46:47 -49.341358 0.022544 LBFGSLineSearch: 3 01:46:48 -49.341402 0.017689 LBFGSLineSearch: 4 01:46:48 -49.341449 0.019952 LBFGSLineSearch: 5 01:46:51 -49.341557 0.005321 LBFGSLineSearch: 6 01:46:53 -49.341571 0.003161 LBFGSLineSearch: 7 01:46:53 -49.341574 0.000572 LBFGSLineSearch: 8 01:46:55 -49.341574 0.000000 Minimization converged after 8 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:01 -49.660163 0.063718 LBFGSLineSearch: 1 01:47:01 -49.661142 0.031559 LBFGSLineSearch: 2 01:47:02 -49.661366 0.024231 LBFGSLineSearch: 3 01:47:03 -49.661422 0.019003 LBFGSLineSearch: 4 01:47:03 -49.661478 0.021500 LBFGSLineSearch: 5 01:47:05 -49.661612 0.005662 LBFGSLineSearch: 6 01:47:06 -49.661627 0.004043 LBFGSLineSearch: 7 01:47:07 -49.661632 0.001091 LBFGSLineSearch: 8 01:47:08 -49.661632 0.000001 Minimization converged after 8 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:14 -49.983208 0.064316 LBFGSLineSearch: 1 01:47:15 -49.984245 0.033346 LBFGSLineSearch: 2 01:47:15 -49.984503 0.026223 LBFGSLineSearch: 3 01:47:16 -49.984576 0.020613 LBFGSLineSearch: 4 01:47:16 -49.984644 0.022605 LBFGSLineSearch: 5 01:47:16 -49.984813 0.007298 LBFGSLineSearch: 6 01:47:17 -49.984818 0.005933 LBFGSLineSearch: 7 01:47:17 -49.984825 0.005572 LBFGSLineSearch: 8 01:47:18 -49.984840 0.000027 LBFGSLineSearch: 9 01:47:18 -49.984840 0.000000 Minimization converged after 9 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:28 -50.309745 0.064981 LBFGSLineSearch: 1 01:47:28 -50.310848 0.035466 LBFGSLineSearch: 2 01:47:29 -50.311151 0.028624 LBFGSLineSearch: 3 01:47:29 -50.311246 0.022646 LBFGSLineSearch: 4 01:47:31 -50.311332 0.023792 LBFGSLineSearch: 5 01:47:34 -50.311547 0.011057 LBFGSLineSearch: 6 01:47:35 -50.311566 0.006784 LBFGSLineSearch: 7 01:47:35 -50.311573 0.005985 LBFGSLineSearch: 8 01:47:35 -50.311594 0.001210 LBFGSLineSearch: 9 01:47:35 -50.311595 0.000004 Minimization converged after 9 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:41 -50.640292 0.065744 LBFGSLineSearch: 1 01:47:43 -50.641477 0.038059 LBFGSLineSearch: 2 01:47:46 -50.641941 0.026111 LBFGSLineSearch: 3 01:47:47 -50.642291 0.025798 LBFGSLineSearch: 4 01:47:47 -50.642406 0.009962 LBFGSLineSearch: 5 01:47:48 -50.642421 0.008028 LBFGSLineSearch: 6 01:47:48 -50.642435 0.007551 LBFGSLineSearch: 7 01:47:49 -50.642465 0.000022 LBFGSLineSearch: 8 01:47:49 -50.642465 0.000001 Minimization converged after 8 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:56 -50.975655 0.066639 LBFGSLineSearch: 1 01:47:57 -50.976941 0.041381 LBFGSLineSearch: 2 01:47:57 -50.977545 0.029941 LBFGSLineSearch: 3 01:47:58 -50.977997 0.035993 LBFGSLineSearch: 4 01:47:58 -50.978248 0.018692 LBFGSLineSearch: 5 01:47:58 -50.978312 0.009986 LBFGSLineSearch: 6 01:47:59 -50.978340 0.009414 LBFGSLineSearch: 7 01:47:59 -50.978382 0.004738 LBFGSLineSearch: 8 01:48:00 -50.978388 0.001092 LBFGSLineSearch: 9 01:48:00 -50.978388 0.000009 Minimization converged after 9 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:07 -51.317352 0.067789 LBFGSLineSearch: 1 01:48:08 -51.318780 0.046056 LBFGSLineSearch: 2 01:48:09 -51.319633 0.036273 LBFGSLineSearch: 3 01:48:10 -51.320202 0.057644 LBFGSLineSearch: 4 01:48:10 -51.321312 0.019599 LBFGSLineSearch: 5 01:48:12 -51.321375 0.018495 LBFGSLineSearch: 6 01:48:13 -51.321565 0.017769 LBFGSLineSearch: 7 01:48:14 -51.321683 0.003615 LBFGSLineSearch: 8 01:48:14 -51.321689 0.000845 LBFGSLineSearch: 9 01:48:14 -51.321690 0.000236 LBFGSLineSearch: 10 01:48:14 -51.321690 0.000054 LBFGSLineSearch: 11 01:48:14 -51.321690 0.000000 Minimization converged after 11 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:20 -51.671466 0.069955 LBFGSLineSearch: 1 01:48:21 -51.673181 0.055940 LBFGSLineSearch: 2 01:48:22 -51.674863 0.055027 LBFGSLineSearch: 3 01:48:23 -51.675507 0.081344 LBFGSLineSearch: 4 01:48:28 -52.001231 0.142973 Failed to get energy or crystal structure at pressure -26.0 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')