Model name? EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Runtime arguments (literal dictonary)? No runtime arguments given Initial parameters from query or test_generator (literal list of dicts)? [ { "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "instance-id": 1, "prototype-label": { "source-value": "AB4_tI10_87_a_h" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 6.345731723531116, "source-unit": "angstrom", "si-unit": "m", "si-value": 6.345731723531116e-10 }, "parameter-names": { "source-value": [ "c/a", "x2", "y2" ] }, "parameter-values": { "source-value": [ 0.39519693944498785, 0.9059118939921706, 0.7122254272624751 ] }, "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_143977152728_005-1753137599-tr", "path": "tr/TE_117939715366_003-and-MO_143977152728_005-1753137599-tr", "type": "tr", "_id": "TE_117939715366_003-and-MO_143977152728_005-1753137599-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": "EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005", "short-id": "MO_143977152728_005", "kimid-prefix": "EAM_Dynamo_HepburnAckland_2008_FeC", "kimid-typecode": "mo", "kimid-number": "143977152728", "kimid-version": "005", "kimid-version-as-integer": 5, "name": "EAM_Dynamo_HepburnAckland_2008_FeC", "type": "mo", "kimnum": "143977152728", "version": 5, "shortcode": "MO_143977152728", "kimcode": "EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005", "path": "mo/EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005", "approved": true, "_id": "EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005", "makeable": true, "subject": true, "driver": { "extended-id": "EAM_Dynamo__MD_120291908751_005", "short-id": "MD_120291908751_005", "kimid-prefix": "EAM_Dynamo", "kimid-typecode": "md", "kimid-number": "120291908751", "kimid-version": "005", "kimid-version-as-integer": 5, "name": "EAM_Dynamo", "type": "md", "kimnum": "120291908751", "version": 5, "shortcode": "MD_120291908751", "kimcode": "EAM_Dynamo__MD_120291908751_005", "path": "md/EAM_Dynamo__MD_120291908751_005", "approved": true, "_id": "EAM_Dynamo__MD_120291908751_005", "makeable": true, "driver": true, "contributor-id": "b645a915-d1fa-4155-a3da-65469f990011", "description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.", "developer": [ "0bd1b457-8e6a-46e9-8daf-b7388550ec15", "05936d64-2312-402a-9873-5b6799e9f6db", "7126cfb2-333b-4d07-b33e-a00a5523fb0e", "72b3a58d-370e-4c01-8316-e6d9de0eb361" ], "doi": "10.25950/68defa36", "domain": "openkim.org", "executables": [ "CreateDispatch.sh" ], "kim-api-version": "2.0", "maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011", "publication-year": "2018", "simulator-potential-compatibility": [ { "compatibility": "full", "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.", "simulator-potential": "eam", "simulator-name": "LAMMPS" }, { "compatibility": "full", "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.", "simulator-potential": "eam/alloy", "simulator-name": "LAMMPS" }, { "compatibility": "full", "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.", "simulator-potential": "eam/fs", "simulator-name": "LAMMPS" } ], "source-citations": [ { "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.", "doi": "10.1103/PhysRevB.33.7983", "issue": "12", "journal": "Phys. Rev. B", "pages": "7983--7991", "publisher": "American Physical Society", "recordkey": "MD_120291908751_005a", "recordtype": "article", "title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys", "volume": "33", "year": "1986" }, { "author": "S. Plimpton", "doi": "10.1006/jcph.1995.1039", "journal": "Journal of Computational Physics", "number": "1", "pages": "1--19", "recordkey": "MD_120291908751_005b", "recordtype": "article", "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics", "volume": "117", "year": "1995" } ], "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005", "created_on": "2025-05-14 19:26:52.321610" }, "content-origin": "http://www.ctcms.nist.gov/potentials/C.html", "contributor-id": "c3e36b7f-82b0-46cb-9af3-94f80655331e", "description": "Potential model for iron-carbon incorporation covalent bonding effects. At time of publication this was the only potential which binds properly to vacancies and NOT to interstitials. This gives it the right energetics in a dislocation core, and at a surface. Good clustering of C behavior and fct martensite. Solution energy -7.13eV, migration energy 0.89eV (i.e. diffuses more slowly than vacancies). Compatible with Ackland-Mendelev '04 iron.", "developer": [ "7ab02670-57c6-4d83-825d-119c29b4fe91", "c3e36b7f-82b0-46cb-9af3-94f80655331e" ], "disclaimer": "Does not describe cementite. Does not describe Carbon.", "doi": "10.25950/a38f2843", "domain": "openkim.org", "kim-api-version": "2.0", "maintainer-id": "c3e36b7f-82b0-46cb-9af3-94f80655331e", "model-driver": "EAM_Dynamo__MD_120291908751_005", "potential-type": "eam", "publication-year": "2018", "source-citations": [ { "author": "Hepburn, Derek J. and Ackland, Graeme J.", "doi": "10.1103/PhysRevB.78.165115", "issue": "16", "journal": "Physical Review B", "month": "Oct", "numpages": "6", "pages": "165115", "publisher": "American Physical Society", "recordkey": "MO_143977152728_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Metallic-covalent interatomic potential for carbon in iron", "volume": "78", "year": "2008" } ], "species": [ "Fe", "C" ], "title": "EAM potential (LAMMPS cubic hermite tabulation) for the FeC system developed by Ackland and Hepburn (2008) v005", "created_on": "2023-10-07 02:45:40.325935" }, "test": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "model": "EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005", "domain": "openkim.org", "test-result-id": "TE_117939715366_003-and-MO_143977152728_005-1753137599-tr", "created_on": "2025-07-21 23:20:15.523422", "dependencies": [] }, "created_on": "2025-07-21 23:20:15.523422", "inserted_on": "2025-07-21 23:23:39.070617", "latest": true } ] NOTE: The configuration you provided has a maximum force component 0.028222963289840364 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Performing energy scan... Pressure: 0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:06 -21.535630 0.031019 LBFGSLineSearch: 1 01:07:07 -21.535635 0.041312 LBFGSLineSearch: 2 01:07:08 -21.535670 0.008230 LBFGSLineSearch: 3 01:07:10 -21.535676 0.004026 LBFGSLineSearch: 4 01:07:10 -21.535676 0.000700 LBFGSLineSearch: 5 01:07:10 -21.535676 0.000681 LBFGSLineSearch: 6 01:07:11 -21.535676 0.000411 LBFGSLineSearch: 7 01:07:13 -21.535676 0.000090 LBFGSLineSearch: 8 01:07:15 -21.535676 0.000014 LBFGSLineSearch: 9 01:07:17 -21.535676 0.000000 Minimization converged after 9 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:28 -21.516390 0.003857 LBFGSLineSearch: 1 01:07:29 -21.516390 0.006084 LBFGSLineSearch: 2 01:07:30 -21.516391 0.000972 LBFGSLineSearch: 3 01:07:32 -21.516391 0.000123 LBFGSLineSearch: 4 01:07:32 -21.516391 0.000016 LBFGSLineSearch: 5 01:07:33 -21.516391 0.000000 Minimization converged after 5 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:45 -21.494744 0.004329 LBFGSLineSearch: 1 01:07:46 -21.494744 0.006828 LBFGSLineSearch: 2 01:07:49 -21.494745 0.001092 LBFGSLineSearch: 3 01:07:50 -21.494745 0.000143 LBFGSLineSearch: 4 01:07:51 -21.494745 0.000022 LBFGSLineSearch: 5 01:07:52 -21.494745 0.000000 Minimization converged after 5 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:02 -21.470450 0.004859 LBFGSLineSearch: 1 01:08:03 -21.470450 0.007660 LBFGSLineSearch: 2 01:08:04 -21.470451 0.001226 LBFGSLineSearch: 3 01:08:04 -21.470451 0.000163 LBFGSLineSearch: 4 01:08:04 -21.470451 0.000033 LBFGSLineSearch: 5 01:08:04 -21.470451 0.000000 Minimization converged after 5 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:14 -21.443182 0.005454 LBFGSLineSearch: 1 01:08:14 -21.443183 0.008596 LBFGSLineSearch: 2 01:08:14 -21.443183 0.001377 LBFGSLineSearch: 3 01:08:15 -21.443184 0.000183 LBFGSLineSearch: 4 01:08:15 -21.443184 0.000031 LBFGSLineSearch: 5 01:08:16 -21.443184 0.000000 Minimization converged after 5 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:25 -21.412579 0.006121 LBFGSLineSearch: 1 01:08:26 -21.412579 0.009647 LBFGSLineSearch: 2 01:08:27 -21.412580 0.001545 LBFGSLineSearch: 3 01:08:27 -21.412580 0.000202 LBFGSLineSearch: 4 01:08:29 -21.412580 0.000028 LBFGSLineSearch: 5 01:08:31 -21.412580 0.000000 Minimization converged after 5 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:40 -21.378232 0.006870 LBFGSLineSearch: 1 01:08:41 -21.378232 0.010808 LBFGSLineSearch: 2 01:08:41 -21.378233 0.001736 LBFGSLineSearch: 3 01:08:42 -21.378234 0.000231 LBFGSLineSearch: 4 01:08:42 -21.378234 0.000116 LBFGSLineSearch: 5 01:08:42 -21.378234 0.000000 Minimization converged after 5 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:54 -21.339683 0.007710 LBFGSLineSearch: 1 01:08:55 -21.339683 0.012058 LBFGSLineSearch: 2 01:08:56 -21.339685 0.001955 LBFGSLineSearch: 3 01:08:58 -21.339686 0.000275 LBFGSLineSearch: 4 01:08:58 -21.339686 0.000297 LBFGSLineSearch: 5 01:08:59 -21.339686 0.000000 Minimization converged after 5 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:09 -21.296420 0.008653 LBFGSLineSearch: 1 01:09:11 -21.296420 0.013559 LBFGSLineSearch: 2 01:09:11 -21.296423 0.002195 LBFGSLineSearch: 3 01:09:12 -21.296423 0.000302 LBFGSLineSearch: 4 01:09:12 -21.296423 0.000408 LBFGSLineSearch: 5 01:09:13 -21.296423 0.000012 LBFGSLineSearch: 6 01:09:14 -21.296423 0.000000 Minimization converged after 6 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:24 -21.247866 0.009711 LBFGSLineSearch: 1 01:09:25 -21.247867 0.015336 LBFGSLineSearch: 2 01:09:26 -21.247870 0.002459 LBFGSLineSearch: 3 01:09:27 -21.247870 0.000311 LBFGSLineSearch: 4 01:09:28 -21.247870 0.000230 LBFGSLineSearch: 5 01:09:29 -21.247870 0.000001 Minimization converged after 5 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:42 -21.193377 0.010899 LBFGSLineSearch: 1 01:09:43 -21.193378 0.017407 LBFGSLineSearch: 2 01:09:44 -21.193381 0.002759 LBFGSLineSearch: 3 01:09:45 -21.193382 0.000477 LBFGSLineSearch: 4 01:09:47 -21.193382 0.000979 LBFGSLineSearch: 5 01:09:47 -21.193382 0.000063 LBFGSLineSearch: 6 01:09:48 -21.193382 0.000000 Minimization converged after 6 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:56 -21.132227 0.012231 LBFGSLineSearch: 1 01:09:56 -21.132228 0.019271 LBFGSLineSearch: 2 01:09:56 -21.132232 0.003098 LBFGSLineSearch: 3 01:09:56 -21.132233 0.000466 LBFGSLineSearch: 4 01:09:57 -21.132233 0.000899 LBFGSLineSearch: 5 01:09:57 -21.132233 0.000038 LBFGSLineSearch: 6 01:09:59 -21.132233 0.000000 Minimization converged after 6 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:09 -21.063603 0.013726 LBFGSLineSearch: 1 01:10:11 -21.063605 0.021403 LBFGSLineSearch: 2 01:10:12 -21.063611 0.003477 LBFGSLineSearch: 3 01:10:12 -21.063612 0.000569 LBFGSLineSearch: 4 01:10:13 -21.063612 0.001156 LBFGSLineSearch: 5 01:10:14 -21.063612 0.000072 LBFGSLineSearch: 6 01:10:15 -21.063612 0.000000 Minimization converged after 6 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:25 -20.986596 0.015403 LBFGSLineSearch: 1 01:10:26 -20.986598 0.023857 LBFGSLineSearch: 2 01:10:26 -20.986605 0.003901 LBFGSLineSearch: 3 01:10:27 -20.986607 0.000730 LBFGSLineSearch: 4 01:10:27 -20.986607 0.001502 LBFGSLineSearch: 5 01:10:27 -20.986607 0.000132 LBFGSLineSearch: 6 01:10:28 -20.986607 0.000000 Minimization converged after 6 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:37 -20.900183 0.017285 LBFGSLineSearch: 1 01:10:37 -20.900186 0.026652 LBFGSLineSearch: 2 01:10:38 -20.900195 0.004380 LBFGSLineSearch: 3 01:10:40 -20.900196 0.000867 LBFGSLineSearch: 4 01:10:41 -20.900196 0.001468 LBFGSLineSearch: 5 01:10:42 -20.900196 0.000165 LBFGSLineSearch: 6 01:10:43 -20.900196 0.000007 Minimization converged after 6 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:57 -20.803219 0.019396 LBFGSLineSearch: 1 01:10:58 -20.803222 0.029814 LBFGSLineSearch: 2 01:10:58 -20.803233 0.004952 LBFGSLineSearch: 3 01:10:59 -20.803235 0.000726 LBFGSLineSearch: 4 01:10:59 -20.803235 0.000279 LBFGSLineSearch: 5 01:11:00 -20.803235 0.000057 LBFGSLineSearch: 6 01:11:01 -20.803235 0.000001 Minimization converged after 6 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:09 -20.694419 0.021765 LBFGSLineSearch: 1 01:11:09 -20.694423 0.033451 LBFGSLineSearch: 2 01:11:11 -20.694437 0.005587 LBFGSLineSearch: 3 01:11:12 -20.694440 0.000759 LBFGSLineSearch: 4 01:11:13 -20.694440 0.000431 LBFGSLineSearch: 5 01:11:14 -20.694440 0.000003 Minimization converged after 5 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:27 -20.572344 0.024421 LBFGSLineSearch: 1 01:11:30 -20.572350 0.037545 LBFGSLineSearch: 2 01:11:32 -20.572367 0.006305 LBFGSLineSearch: 3 01:11:33 -20.572370 0.000816 LBFGSLineSearch: 4 01:11:34 -20.572370 0.000680 LBFGSLineSearch: 5 01:11:34 -20.572370 0.000005 Minimization converged after 5 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:44 -20.435382 0.027400 LBFGSLineSearch: 1 01:11:45 -20.435389 0.042145 LBFGSLineSearch: 2 01:11:45 -20.435410 0.007112 LBFGSLineSearch: 3 01:11:46 -20.435415 0.000877 LBFGSLineSearch: 4 01:11:46 -20.435415 0.000948 LBFGSLineSearch: 5 01:11:46 -20.435415 0.000002 Minimization converged after 5 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:58 -20.281724 0.030738 LBFGSLineSearch: 1 01:11:58 -20.281733 0.047325 LBFGSLineSearch: 2 01:11:59 -20.281760 0.008023 LBFGSLineSearch: 3 01:12:00 -20.281765 0.000947 LBFGSLineSearch: 4 01:12:01 -20.281765 0.001238 LBFGSLineSearch: 5 01:12:01 -20.281765 0.000000 Minimization converged after 5 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:11 -20.109346 0.034484 LBFGSLineSearch: 1 01:12:14 -20.109357 0.053133 LBFGSLineSearch: 2 01:12:18 -20.109391 0.009055 LBFGSLineSearch: 3 01:12:22 -20.109398 0.001041 LBFGSLineSearch: 4 01:12:25 -20.109398 0.001540 LBFGSLineSearch: 5 01:12:27 -20.109398 0.000001 Minimization converged after 5 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:36 -19.915982 0.038684 LBFGSLineSearch: 1 01:12:37 -19.915995 0.059648 LBFGSLineSearch: 2 01:12:39 -19.916038 0.010220 LBFGSLineSearch: 3 01:12:40 -19.916047 0.001133 LBFGSLineSearch: 4 01:12:40 -19.916047 0.001784 LBFGSLineSearch: 5 01:12:41 -19.916047 0.000322 LBFGSLineSearch: 6 01:12:42 -19.916047 0.000000 Minimization converged after 6 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:53 -19.699090 0.043391 LBFGSLineSearch: 1 01:12:53 -19.699107 0.066956 LBFGSLineSearch: 2 01:12:54 -19.699161 0.011538 LBFGSLineSearch: 3 01:12:55 -19.699172 0.001253 LBFGSLineSearch: 4 01:12:56 -19.699173 0.002054 LBFGSLineSearch: 5 01:12:57 -19.699173 0.000184 LBFGSLineSearch: 6 01:12:57 -19.699173 0.000000 Minimization converged after 6 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:07 -19.455831 0.048668 LBFGSLineSearch: 1 01:13:08 -19.455852 0.075156 LBFGSLineSearch: 2 01:13:08 -19.455919 0.013032 LBFGSLineSearch: 3 01:13:09 -19.455934 0.001397 LBFGSLineSearch: 4 01:13:09 -19.455934 0.002305 LBFGSLineSearch: 5 01:13:09 -19.455934 0.000578 LBFGSLineSearch: 6 01:13:10 -19.455934 0.000000 Minimization converged after 6 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:20 -19.183024 0.054582 LBFGSLineSearch: 1 01:13:21 -19.183050 0.084348 LBFGSLineSearch: 2 01:13:22 -19.183135 0.014713 LBFGSLineSearch: 3 01:13:23 -19.183154 0.002146 LBFGSLineSearch: 4 01:13:24 -19.183154 0.002351 LBFGSLineSearch: 5 01:13:25 -19.183154 0.000012 LBFGSLineSearch: 6 01:13:25 -19.183154 0.000000 Minimization converged after 6 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:37 -18.877113 0.061208 LBFGSLineSearch: 1 01:13:38 -18.877146 0.094795 LBFGSLineSearch: 2 01:13:39 -18.877252 0.016483 LBFGSLineSearch: 3 01:13:39 -18.877276 0.002738 LBFGSLineSearch: 4 01:13:40 -18.877276 0.002461 LBFGSLineSearch: 5 01:13:41 -18.877276 0.000031 LBFGSLineSearch: 6 01:13:43 -18.877276 0.000000 Minimization converged after 6 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:54 -18.534123 0.068631 LBFGSLineSearch: 1 01:13:57 -18.534163 0.106579 LBFGSLineSearch: 2 01:13:58 -18.534298 0.018436 LBFGSLineSearch: 3 01:13:59 -18.534328 0.003267 LBFGSLineSearch: 4 01:14:01 -18.534328 0.002545 LBFGSLineSearch: 5 01:14:02 -18.534328 0.000054 LBFGSLineSearch: 6 01:14:03 -18.534328 0.000000 Minimization converged after 6 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:13 -18.149613 0.076943 LBFGSLineSearch: 1 01:14:14 -18.149662 0.119558 LBFGSLineSearch: 2 01:14:15 -18.149833 0.020642 LBFGSLineSearch: 3 01:14:15 -18.149871 0.004215 LBFGSLineSearch: 4 01:14:16 -18.149871 0.001397 LBFGSLineSearch: 5 01:14:17 -18.149871 0.001655 LBFGSLineSearch: 6 01:14:17 -18.149871 0.001101 LBFGSLineSearch: 7 01:14:18 -18.149871 0.000140 LBFGSLineSearch: 8 01:14:18 -18.149871 0.000000 Minimization converged after 8 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:28 -17.718623 0.086250 LBFGSLineSearch: 1 01:14:28 -17.718685 0.133730 LBFGSLineSearch: 2 01:14:30 -17.718902 0.023154 LBFGSLineSearch: 3 01:14:33 -17.718949 0.005800 LBFGSLineSearch: 4 01:14:34 -17.718949 0.001466 LBFGSLineSearch: 5 01:14:35 -17.718949 0.002735 LBFGSLineSearch: 6 01:14:35 -17.718949 0.000896 LBFGSLineSearch: 7 01:14:36 -17.718949 0.000000 Minimization converged after 7 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:43 -17.235621 0.096666 LBFGSLineSearch: 1 01:14:45 -17.235697 0.148591 LBFGSLineSearch: 2 01:14:46 -17.235972 0.026135 LBFGSLineSearch: 3 01:14:49 -17.236031 0.008881 LBFGSLineSearch: 4 01:14:53 -17.236031 0.001521 LBFGSLineSearch: 5 01:14:58 -17.236031 0.002861 LBFGSLineSearch: 6 01:15:01 -17.236031 0.001083 LBFGSLineSearch: 7 01:15:05 -17.236031 0.000000 Minimization converged after 7 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:17 -16.694435 0.108319 LBFGSLineSearch: 1 01:15:18 -16.694529 0.166172 LBFGSLineSearch: 2 01:15:19 -16.694878 0.029357 LBFGSLineSearch: 3 01:15:20 -16.694951 0.011430 LBFGSLineSearch: 4 01:15:21 -16.694952 0.001546 LBFGSLineSearch: 5 01:15:21 -16.694952 0.002930 LBFGSLineSearch: 6 01:15:22 -16.694952 0.001146 LBFGSLineSearch: 7 01:15:22 -16.694952 0.000000 Minimization converged after 7 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:30 -16.088192 0.121352 LBFGSLineSearch: 1 01:15:32 -16.088308 0.189421 LBFGSLineSearch: 2 01:15:35 -16.088752 0.032404 LBFGSLineSearch: 3 01:15:36 -16.088843 0.010723 LBFGSLineSearch: 4 01:15:36 -16.088843 0.001549 LBFGSLineSearch: 5 01:15:37 -16.088843 0.003042 LBFGSLineSearch: 6 01:15:37 -16.088843 0.001242 LBFGSLineSearch: 7 01:15:38 -16.088843 0.000520 LBFGSLineSearch: 8 01:15:40 -16.088843 0.000000 Minimization converged after 8 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:51 -15.409242 0.135920 LBFGSLineSearch: 1 01:15:52 -15.409385 0.218446 LBFGSLineSearch: 2 01:15:52 -15.409950 0.035293 LBFGSLineSearch: 3 01:15:53 -15.410064 0.005072 LBFGSLineSearch: 4 01:15:54 -15.410064 0.001522 LBFGSLineSearch: 5 01:15:54 -15.410064 0.001875 LBFGSLineSearch: 6 01:15:56 -15.410064 0.001346 LBFGSLineSearch: 7 01:15:58 -15.410064 0.000095 LBFGSLineSearch: 8 01:16:00 -15.410064 0.000034 LBFGSLineSearch: 9 01:16:01 -15.410064 0.000000 Minimization converged after 9 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:09 -14.649084 0.152196 LBFGSLineSearch: 1 01:16:09 -14.649263 0.250523 LBFGSLineSearch: 2 01:16:10 -14.649980 0.038602 LBFGSLineSearch: 3 01:16:10 -14.650122 0.009588 LBFGSLineSearch: 4 01:16:10 -14.650122 0.001430 LBFGSLineSearch: 5 01:16:11 -14.650122 0.002425 LBFGSLineSearch: 6 01:16:12 -14.650122 0.000238 LBFGSLineSearch: 7 01:16:12 -14.650122 0.000000 Minimization converged after 7 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:23 -13.798282 0.170368 LBFGSLineSearch: 1 01:16:24 -13.798514 0.276945 LBFGSLineSearch: 2 01:16:25 -13.799416 0.043578 LBFGSLineSearch: 3 01:16:25 -13.799589 0.036027 LBFGSLineSearch: 4 01:16:25 -13.799593 0.006590 LBFGSLineSearch: 5 01:16:26 -13.799593 0.001052 LBFGSLineSearch: 6 01:16:26 -13.799593 0.002301 LBFGSLineSearch: 7 01:16:26 -13.799593 0.000041 LBFGSLineSearch: 8 01:16:26 -13.799593 0.000000 Minimization converged after 8 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:38 -12.846378 0.190643 LBFGSLineSearch: 1 01:16:38 -12.846702 0.282041 LBFGSLineSearch: 2 01:16:40 -12.847816 0.050211 LBFGSLineSearch: 3 01:16:41 -12.848014 0.084979 LBFGSLineSearch: 4 01:16:42 -12.848030 0.036873 LBFGSLineSearch: 5 01:16:42 -12.848033 0.000966 LBFGSLineSearch: 6 01:16:42 -12.848033 0.000844 LBFGSLineSearch: 7 01:16:43 -12.848033 0.000693 LBFGSLineSearch: 8 01:16:43 -12.848033 0.000078 LBFGSLineSearch: 9 01:16:43 -12.848033 0.000000 Minimization converged after 9 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:52 -11.781803 0.213246 LBFGSLineSearch: 1 01:16:53 -11.782279 0.278998 LBFGSLineSearch: 2 01:16:55 -11.783468 0.183910 LBFGSLineSearch: 3 01:16:57 -11.783696 0.043707 LBFGSLineSearch: 4 01:16:58 -11.783868 0.097957 LBFGSLineSearch: 5 01:16:58 -11.783890 0.039117 LBFGSLineSearch: 6 01:16:58 -11.783895 0.004377 LBFGSLineSearch: 7 01:16:58 -11.783895 0.000341 LBFGSLineSearch: 8 01:16:59 -11.783895 0.000017 LBFGSLineSearch: 9 01:16:59 -11.783895 0.000021 LBFGSLineSearch: 10 01:16:59 -11.783895 0.000000 Minimization converged after 10 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:09 -10.591790 0.238421 LBFGSLineSearch: 1 01:17:09 -10.592722 0.222330 LBFGSLineSearch: 2 01:17:10 -10.593970 0.144756 LBFGSLineSearch: 3 01:17:10 -10.594192 0.046361 LBFGSLineSearch: 4 01:17:10 -10.594353 0.065715 LBFGSLineSearch: 5 01:17:10 -10.594423 0.044064 LBFGSLineSearch: 6 01:17:11 -10.594435 0.003031 LBFGSLineSearch: 7 01:17:11 -10.594436 0.001236 LBFGSLineSearch: 8 01:17:11 -10.594436 0.000615 LBFGSLineSearch: 9 01:17:11 -10.594436 0.000423 LBFGSLineSearch: 10 01:17:11 -10.594436 0.000250 LBFGSLineSearch: 11 01:17:13 -10.594436 0.000010 Minimization converged after 11 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:24 -9.262287 0.266430 LBFGSLineSearch: 1 01:17:25 -9.263856 0.168425 LBFGSLineSearch: 2 01:17:25 -9.265223 0.124472 LBFGSLineSearch: 3 01:17:25 -9.265400 0.091292 LBFGSLineSearch: 4 01:17:26 -9.265577 0.045142 LBFGSLineSearch: 5 01:17:26 -9.265623 0.055125 LBFGSLineSearch: 6 01:17:26 -9.265635 0.012120 LBFGSLineSearch: 7 01:17:26 -9.265636 0.003260 LBFGSLineSearch: 8 01:17:26 -9.265636 0.002064 LBFGSLineSearch: 9 01:17:27 -9.265637 0.003475 LBFGSLineSearch: 10 01:17:28 -9.265637 0.000462 LBFGSLineSearch: 11 01:17:28 -9.265637 0.000001 Minimization converged after 11 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:39 -7.777879 0.297553 LBFGSLineSearch: 1 01:17:39 -7.780317 0.158876 LBFGSLineSearch: 2 01:17:39 -7.781787 0.058129 LBFGSLineSearch: 3 01:17:40 -7.782101 0.036623 LBFGSLineSearch: 4 01:17:41 -7.782127 0.018315 LBFGSLineSearch: 5 01:17:42 -7.782137 0.006987 LBFGSLineSearch: 6 01:17:42 -7.782138 0.007353 LBFGSLineSearch: 7 01:17:42 -7.782139 0.003256 LBFGSLineSearch: 8 01:17:43 -7.782140 0.000130 LBFGSLineSearch: 9 01:17:43 -7.782140 0.000003 Minimization converged after 9 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:53 -6.121781 0.332071 LBFGSLineSearch: 1 01:17:53 -6.126663 0.114274 LBFGSLineSearch: 2 01:17:54 -6.127412 0.047006 LBFGSLineSearch: 3 01:17:57 -6.127580 0.018600 LBFGSLineSearch: 4 01:17:59 -6.127589 0.010130 LBFGSLineSearch: 5 01:17:59 -6.127592 0.006774 LBFGSLineSearch: 6 01:17:59 -6.127596 0.000002 Minimization converged after 6 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:07 -4.277022 0.370113 LBFGSLineSearch: 1 01:18:08 -4.283305 0.119145 LBFGSLineSearch: 2 01:18:08 -4.284221 0.055533 LBFGSLineSearch: 3 01:18:09 -4.284410 0.010931 LBFGSLineSearch: 4 01:18:09 -4.284418 0.004285 LBFGSLineSearch: 5 01:18:10 -4.284420 0.000363 LBFGSLineSearch: 6 01:18:11 -4.284420 0.000138 LBFGSLineSearch: 7 01:18:12 -4.284420 0.000000 Minimization converged after 7 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:22 -2.223837 0.412117 LBFGSLineSearch: 1 01:18:23 -2.231820 0.133320 LBFGSLineSearch: 2 01:18:23 -2.232929 0.060952 LBFGSLineSearch: 3 01:18:25 -2.233169 0.010240 LBFGSLineSearch: 4 01:18:25 -2.233176 0.005338 LBFGSLineSearch: 5 01:18:26 -2.233178 0.001230 LBFGSLineSearch: 6 01:18:26 -2.233178 0.000072 LBFGSLineSearch: 7 01:18:27 -2.233178 0.000001 Minimization converged after 7 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:35 0.058760 0.458388 LBFGSLineSearch: 1 01:18:36 0.048583 0.150467 LBFGSLineSearch: 2 01:18:36 0.047215 0.067194 LBFGSLineSearch: 3 01:18:36 0.046912 0.007321 LBFGSLineSearch: 4 01:18:37 0.046909 0.004253 LBFGSLineSearch: 5 01:18:37 0.046907 0.000440 LBFGSLineSearch: 6 01:18:37 0.046907 0.000001 Minimization converged after 6 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:47 2.592975 0.509212 LBFGSLineSearch: 1 01:18:48 2.580122 0.152347 LBFGSLineSearch: 2 01:18:49 2.579137 0.073088 LBFGSLineSearch: 3 01:18:49 2.578756 0.035106 LBFGSLineSearch: 4 01:18:49 2.578687 0.020258 LBFGSLineSearch: 5 01:18:49 2.578665 0.004213 LBFGSLineSearch: 6 01:18:50 2.578665 0.003772 LBFGSLineSearch: 7 01:18:50 2.578664 0.003189 LBFGSLineSearch: 8 01:18:50 2.578663 0.000051 LBFGSLineSearch: 9 01:18:51 2.578663 0.000000 Minimization converged after 9 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:01 5.404673 0.565202 LBFGSLineSearch: 1 01:19:01 5.388563 0.140274 LBFGSLineSearch: 2 01:19:02 5.387744 0.054534 LBFGSLineSearch: 3 01:19:02 5.387513 0.028441 LBFGSLineSearch: 4 01:19:04 5.387442 0.020709 LBFGSLineSearch: 5 01:19:04 5.387407 0.014756 LBFGSLineSearch: 6 01:19:06 5.387393 0.012768 LBFGSLineSearch: 7 01:19:06 5.387376 0.002803 LBFGSLineSearch: 8 01:19:06 5.387375 0.000511 LBFGSLineSearch: 9 01:19:06 5.387375 0.000000 Minimization converged after 9 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:17 8.520782 0.626682 LBFGSLineSearch: 1 01:19:17 8.500469 0.123881 LBFGSLineSearch: 2 01:19:18 8.499801 0.062431 LBFGSLineSearch: 3 01:19:18 8.499620 0.048351 LBFGSLineSearch: 4 01:19:18 8.499489 0.034270 LBFGSLineSearch: 5 01:19:18 8.499387 0.024561 LBFGSLineSearch: 6 01:19:19 8.499339 0.018308 LBFGSLineSearch: 7 01:19:19 8.499308 0.014109 LBFGSLineSearch: 8 01:19:19 8.499293 0.008279 LBFGSLineSearch: 9 01:19:20 8.499290 0.002452 LBFGSLineSearch: 10 01:19:21 8.499290 0.000325 LBFGSLineSearch: 11 01:19:22 8.499290 0.000143 LBFGSLineSearch: 12 01:19:22 8.499290 0.000001 Minimization converged after 12 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:33 11.968129 0.693769 LBFGSLineSearch: 1 01:19:33 11.942318 0.114900 LBFGSLineSearch: 2 01:19:34 11.941742 0.091940 LBFGSLineSearch: 3 01:19:34 11.941343 0.082363 LBFGSLineSearch: 4 01:19:34 11.940607 0.018841 LBFGSLineSearch: 5 01:19:35 11.940574 0.008197 LBFGSLineSearch: 6 01:19:36 11.940569 0.001606 LBFGSLineSearch: 7 01:19:36 11.940569 0.000004 Minimization converged after 7 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:48 15.771863 0.766256 LBFGSLineSearch: 1 01:19:50 15.738918 0.160539 LBFGSLineSearch: 2 01:19:50 15.738112 0.141509 LBFGSLineSearch: 3 01:19:51 15.736787 0.162800 LBFGSLineSearch: 4 01:19:51 15.734877 0.051782 LBFGSLineSearch: 5 01:19:52 15.734629 0.030329 LBFGSLineSearch: 6 01:19:52 15.734570 0.010546 LBFGSLineSearch: 7 01:19:52 15.734562 0.000068 LBFGSLineSearch: 8 01:19:53 15.734562 0.000010 Minimization converged after 8 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:05 19.949244 0.842939 LBFGSLineSearch: 1 01:20:05 19.908202 0.276399 LBFGSLineSearch: 2 01:20:06 19.906026 0.232697 LBFGSLineSearch: 3 01:20:07 19.901454 0.279989 LBFGSLineSearch: 4 01:20:08 19.895890 0.194603 LBFGSLineSearch: 5 01:20:09 19.889894 0.112058 LBFGSLineSearch: 6 01:20:10 19.889345 0.014588 LBFGSLineSearch: 7 01:20:10 19.889332 0.001362 LBFGSLineSearch: 8 01:20:11 19.889331 0.000141 LBFGSLineSearch: 9 01:20:11 19.889331 0.000002 Minimization converged after 9 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:18 24.481230 0.918379 LBFGSLineSearch: 1 01:20:19 24.431899 0.386766 LBFGSLineSearch: 2 01:20:19 24.427798 0.304052 LBFGSLineSearch: 3 01:20:19 24.419904 0.306261 LBFGSLineSearch: 4 01:20:20 24.414681 0.219573 LBFGSLineSearch: 5 01:20:22 24.406832 0.045797 LBFGSLineSearch: 6 01:20:24 24.406585 0.007123 LBFGSLineSearch: 7 01:20:25 24.406580 0.000344 LBFGSLineSearch: 8 01:20:25 24.406580 0.000119 LBFGSLineSearch: 9 01:20:25 24.406580 0.000002 Minimization converged after 9 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:37 29.396801 0.998046 LBFGSLineSearch: 1 01:20:39 29.340437 0.518026 LBFGSLineSearch: 2 01:20:41 29.333193 0.360490 LBFGSLineSearch: 3 01:20:41 29.318823 0.424708 LBFGSLineSearch: 4 01:20:42 29.305115 0.566149 LBFGSLineSearch: 5 01:20:43 28.715543 1.511629 LBFGSLineSearch: 6 01:20:43 28.709901 1.559363 LBFGSLineSearch: 7 01:20:43 28.643583 0.911499 LBFGSLineSearch: 8 01:20:44 28.627948 0.137563 LBFGSLineSearch: 9 01:20:44 28.627481 0.029835 LBFGSLineSearch: 10 01:20:45 28.627433 0.009416 LBFGSLineSearch: 11 01:20:47 28.627431 0.001281 LBFGSLineSearch: 12 01:20:48 28.627430 0.000059 LBFGSLineSearch: 13 01:20:49 28.627430 0.000004 Minimization converged after 13 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:59 33.654863 1.005491 LBFGSLineSearch: 1 01:21:00 33.624818 0.641165 LBFGSLineSearch: 2 01:21:01 33.615187 0.256537 LBFGSLineSearch: 3 01:21:01 33.613290 0.129893 LBFGSLineSearch: 4 01:21:02 33.612456 0.022000 LBFGSLineSearch: 5 01:21:02 33.612395 0.005550 LBFGSLineSearch: 6 01:21:06 33.612394 0.000028 LBFGSLineSearch: 7 01:21:11 33.612394 0.000000 Minimization converged after 7 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:23 39.161792 1.109880 LBFGSLineSearch: 1 01:21:24 39.126268 0.640874 LBFGSLineSearch: 2 01:21:26 39.114871 0.265147 LBFGSLineSearch: 3 01:21:27 39.112826 0.082993 LBFGSLineSearch: 4 01:21:28 39.112193 0.011859 LBFGSLineSearch: 5 01:21:28 39.112189 0.001298 LBFGSLineSearch: 6 01:21:29 39.112189 0.000680 LBFGSLineSearch: 7 01:21:31 39.112189 0.000045 LBFGSLineSearch: 8 01:21:32 39.112189 0.000000 Minimization converged after 8 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:43 45.230125 1.223587 Failed to get energy or crystal structure at pressure 255.99999999999997 GPa. Exception: KimpyError('Calling kimpy function "compute" failed:\n the model does not provide an Extension routine! or\nthe model\'s Extension routine returns error!') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:46 -21.693205 0.029917 LBFGSLineSearch: 1 01:21:47 -21.693207 0.000967 LBFGSLineSearch: 2 01:21:48 -21.693207 0.000387 LBFGSLineSearch: 3 01:21:48 -21.693207 0.000180 LBFGSLineSearch: 4 01:21:48 -21.693207 0.000081 LBFGSLineSearch: 5 01:21:49 -21.693207 0.000001 Minimization converged after 5 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:01 -21.850783 0.031516 LBFGSLineSearch: 1 01:22:01 -21.850791 0.049741 LBFGSLineSearch: 2 01:22:02 -21.850821 0.007892 LBFGSLineSearch: 3 01:22:03 -21.850827 0.001060 LBFGSLineSearch: 4 01:22:03 -21.850827 0.000559 LBFGSLineSearch: 5 01:22:04 -21.850827 0.000001 Minimization converged after 5 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:14 -22.008492 0.031533 LBFGSLineSearch: 1 01:22:16 -22.008500 0.049821 LBFGSLineSearch: 2 01:22:16 -22.008531 0.007879 LBFGSLineSearch: 3 01:22:16 -22.008536 0.001012 LBFGSLineSearch: 4 01:22:17 -22.008536 0.000630 LBFGSLineSearch: 5 01:22:17 -22.008536 0.000001 Minimization converged after 5 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:29 -22.166290 0.031551 LBFGSLineSearch: 1 01:22:30 -22.166299 0.049896 LBFGSLineSearch: 2 01:22:31 -22.166330 0.007869 LBFGSLineSearch: 3 01:22:31 -22.166335 0.000947 LBFGSLineSearch: 4 01:22:31 -22.166335 0.000738 LBFGSLineSearch: 5 01:22:31 -22.166335 0.000001 Minimization converged after 5 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:41 -22.324179 0.031569 LBFGSLineSearch: 1 01:22:41 -22.324188 0.049978 LBFGSLineSearch: 2 01:22:42 -22.324219 0.007849 LBFGSLineSearch: 3 01:22:43 -22.324224 0.000912 LBFGSLineSearch: 4 01:22:43 -22.324224 0.000728 LBFGSLineSearch: 5 01:22:43 -22.324224 0.000001 Minimization converged after 5 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:56 -22.482159 0.031587 LBFGSLineSearch: 1 01:22:58 -22.482168 0.050050 LBFGSLineSearch: 2 01:22:59 -22.482199 0.007827 LBFGSLineSearch: 3 01:22:59 -22.482204 0.000887 LBFGSLineSearch: 4 01:23:00 -22.482204 0.000758 LBFGSLineSearch: 5 01:23:00 -22.482204 0.000001 Minimization converged after 5 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:08 -22.640230 0.031605 LBFGSLineSearch: 1 01:23:08 -22.640239 0.050131 LBFGSLineSearch: 2 01:23:09 -22.640270 0.007806 LBFGSLineSearch: 3 01:23:10 -22.640275 0.000864 LBFGSLineSearch: 4 01:23:12 -22.640276 0.000773 LBFGSLineSearch: 5 01:23:13 -22.640276 0.000001 Minimization converged after 5 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:23 -22.798393 0.031624 LBFGSLineSearch: 1 01:23:25 -22.798401 0.050212 LBFGSLineSearch: 2 01:23:27 -22.798433 0.007783 LBFGSLineSearch: 3 01:23:29 -22.798438 0.000824 LBFGSLineSearch: 4 01:23:29 -22.798438 0.000738 LBFGSLineSearch: 5 01:23:29 -22.798438 0.000001 Minimization converged after 5 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:39 -22.956647 0.031642 LBFGSLineSearch: 1 01:23:39 -22.956656 0.050290 LBFGSLineSearch: 2 01:23:40 -22.956688 0.007763 LBFGSLineSearch: 3 01:23:40 -22.956694 0.000800 LBFGSLineSearch: 4 01:23:41 -22.956694 0.000842 LBFGSLineSearch: 5 01:23:41 -22.956694 0.000001 Minimization converged after 5 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:54 -23.114995 0.031661 LBFGSLineSearch: 1 01:23:55 -23.115004 0.050368 LBFGSLineSearch: 2 01:23:57 -23.115036 0.007740 LBFGSLineSearch: 3 01:23:57 -23.115042 0.000772 LBFGSLineSearch: 4 01:23:58 -23.115042 0.000823 LBFGSLineSearch: 5 01:23:59 -23.115042 0.000001 Minimization converged after 5 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:09 -23.273436 0.031679 LBFGSLineSearch: 1 01:24:13 -23.273445 0.050453 LBFGSLineSearch: 2 01:24:15 -23.273477 0.007717 LBFGSLineSearch: 3 01:24:16 -23.273483 0.000741 LBFGSLineSearch: 4 01:24:16 -23.273483 0.000794 LBFGSLineSearch: 5 01:24:17 -23.273483 0.000001 Minimization converged after 5 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:28 -23.431971 0.031698 LBFGSLineSearch: 1 01:24:30 -23.431980 0.050535 LBFGSLineSearch: 2 01:24:30 -23.432013 0.007693 LBFGSLineSearch: 3 01:24:32 -23.432018 0.000713 LBFGSLineSearch: 4 01:24:35 -23.432018 0.000762 LBFGSLineSearch: 5 01:24:37 -23.432018 0.000001 Minimization converged after 5 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:46 -23.590601 0.031717 LBFGSLineSearch: 1 01:24:47 -23.590609 0.050618 LBFGSLineSearch: 2 01:24:48 -23.590642 0.007670 LBFGSLineSearch: 3 01:24:48 -23.590648 0.000680 LBFGSLineSearch: 4 01:24:49 -23.590648 0.000464 LBFGSLineSearch: 5 01:24:49 -23.590648 0.000110 LBFGSLineSearch: 6 01:24:52 -23.590648 0.000003 Minimization converged after 6 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:02 -23.749325 0.031737 LBFGSLineSearch: 1 01:25:03 -23.749334 0.050691 LBFGSLineSearch: 2 01:25:03 -23.749367 0.007645 LBFGSLineSearch: 3 01:25:04 -23.749372 0.000650 LBFGSLineSearch: 4 01:25:04 -23.749372 0.000472 LBFGSLineSearch: 5 01:25:06 -23.749372 0.000096 LBFGSLineSearch: 6 01:25:06 -23.749372 0.000002 Minimization converged after 6 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:22 -23.908145 0.031756 LBFGSLineSearch: 1 01:25:23 -23.908154 0.050781 LBFGSLineSearch: 2 01:25:24 -23.908187 0.007622 LBFGSLineSearch: 3 01:25:24 -23.908193 0.000621 LBFGSLineSearch: 4 01:25:24 -23.908193 0.000492 LBFGSLineSearch: 5 01:25:25 -23.908193 0.000079 LBFGSLineSearch: 6 01:25:26 -23.908193 0.000008 Minimization converged after 6 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:34 -24.067061 0.031781 LBFGSLineSearch: 1 01:25:34 -24.067070 0.050850 LBFGSLineSearch: 2 01:25:35 -24.067104 0.007598 LBFGSLineSearch: 3 01:25:37 -24.067109 0.000589 LBFGSLineSearch: 4 01:25:37 -24.067109 0.000528 LBFGSLineSearch: 5 01:25:39 -24.067109 0.000072 LBFGSLineSearch: 6 01:25:40 -24.067109 0.000009 Minimization converged after 6 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:50 -24.226074 0.031801 LBFGSLineSearch: 1 01:25:50 -24.226083 0.050932 LBFGSLineSearch: 2 01:25:50 -24.226117 0.007572 LBFGSLineSearch: 3 01:25:51 -24.226122 0.000559 LBFGSLineSearch: 4 01:25:51 -24.226122 0.000537 LBFGSLineSearch: 5 01:25:53 -24.226122 0.000087 LBFGSLineSearch: 6 01:25:56 -24.226122 0.000007 Minimization converged after 6 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:06 -24.385184 0.031819 LBFGSLineSearch: 1 01:26:08 -24.385193 0.051025 LBFGSLineSearch: 2 01:26:09 -24.385227 0.007546 LBFGSLineSearch: 3 01:26:09 -24.385233 0.000525 LBFGSLineSearch: 4 01:26:10 -24.385233 0.000574 LBFGSLineSearch: 5 01:26:11 -24.385233 0.000080 LBFGSLineSearch: 6 01:26:14 -24.385233 0.000000 Minimization converged after 6 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:23 -24.544392 0.031832 LBFGSLineSearch: 1 01:26:23 -24.544401 0.051129 LBFGSLineSearch: 2 01:26:25 -24.544436 0.007520 LBFGSLineSearch: 3 01:26:27 -24.544441 0.000492 LBFGSLineSearch: 4 01:26:28 -24.544441 0.000640 LBFGSLineSearch: 5 01:26:29 -24.544441 0.000038 LBFGSLineSearch: 6 01:26:31 -24.544441 0.000000 Minimization converged after 6 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:44 -24.703699 0.031852 LBFGSLineSearch: 1 01:26:47 -24.703708 0.051215 LBFGSLineSearch: 2 01:26:47 -24.703743 0.007493 LBFGSLineSearch: 3 01:26:48 -24.703748 0.000465 LBFGSLineSearch: 4 01:26:48 -24.703748 0.000738 LBFGSLineSearch: 5 01:26:49 -24.703749 0.000033 LBFGSLineSearch: 6 01:26:49 -24.703749 0.000000 Minimization converged after 6 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:59 -24.863105 0.031871 LBFGSLineSearch: 1 01:27:01 -24.863114 0.051306 LBFGSLineSearch: 2 01:27:02 -24.863150 0.007465 LBFGSLineSearch: 3 01:27:03 -24.863155 0.000431 LBFGSLineSearch: 4 01:27:04 -24.863155 0.000781 LBFGSLineSearch: 5 01:27:06 -24.863155 0.000046 LBFGSLineSearch: 6 01:27:08 -24.863155 0.000000 Minimization converged after 6 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:21 -25.022611 0.031891 LBFGSLineSearch: 1 01:27:21 -25.022620 0.051397 LBFGSLineSearch: 2 01:27:22 -25.022656 0.007438 LBFGSLineSearch: 3 01:27:22 -25.022661 0.000400 LBFGSLineSearch: 4 01:27:22 -25.022661 0.000934 LBFGSLineSearch: 5 01:27:23 -25.022661 0.000060 LBFGSLineSearch: 6 01:27:23 -25.022661 0.000000 Minimization converged after 6 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:33 -25.182218 0.031911 LBFGSLineSearch: 1 01:27:33 -25.182227 0.051486 LBFGSLineSearch: 2 01:27:34 -25.182263 0.007410 LBFGSLineSearch: 3 01:27:34 -25.182268 0.000394 LBFGSLineSearch: 4 01:27:35 -25.182268 0.000543 LBFGSLineSearch: 5 01:27:35 -25.182268 0.000001 Minimization converged after 5 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:46 -25.341926 0.031932 LBFGSLineSearch: 1 01:27:47 -25.341935 0.051585 LBFGSLineSearch: 2 01:27:48 -25.341971 0.007380 LBFGSLineSearch: 3 01:27:48 -25.341977 0.000371 LBFGSLineSearch: 4 01:27:49 -25.341977 0.000487 LBFGSLineSearch: 5 01:27:50 -25.341977 0.000001 Minimization converged after 5 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:58 -25.501736 0.031952 LBFGSLineSearch: 1 01:27:59 -25.501745 0.051677 LBFGSLineSearch: 2 01:27:59 -25.501782 0.007351 LBFGSLineSearch: 3 01:27:59 -25.501787 0.000393 LBFGSLineSearch: 4 01:28:00 -25.501787 0.000415 LBFGSLineSearch: 5 01:28:01 -25.501787 0.000001 Minimization converged after 5 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:13 -25.661648 0.031973 LBFGSLineSearch: 1 01:28:14 -25.661658 0.051774 LBFGSLineSearch: 2 01:28:15 -25.661695 0.007320 LBFGSLineSearch: 3 01:28:15 -25.661700 0.000364 LBFGSLineSearch: 4 01:28:18 -25.661700 0.000361 LBFGSLineSearch: 5 01:28:22 -25.661700 0.000001 Minimization converged after 5 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:31 -25.821665 0.031993 LBFGSLineSearch: 1 01:28:32 -25.821674 0.051866 LBFGSLineSearch: 2 01:28:33 -25.821711 0.007290 LBFGSLineSearch: 3 01:28:33 -25.821716 0.000389 LBFGSLineSearch: 4 01:28:34 -25.821716 0.000282 LBFGSLineSearch: 5 01:28:34 -25.821716 0.000002 Minimization converged after 5 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:44 -25.981785 0.032014 LBFGSLineSearch: 1 01:28:45 -25.981794 0.051965 LBFGSLineSearch: 2 01:28:46 -25.981832 0.007258 LBFGSLineSearch: 3 01:28:47 -25.981837 0.000367 LBFGSLineSearch: 4 01:28:48 -25.981837 0.000220 LBFGSLineSearch: 5 01:28:49 -25.981837 0.000001 Minimization converged after 5 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:59 -26.142010 0.032035 LBFGSLineSearch: 1 01:28:59 -26.142019 0.052064 LBFGSLineSearch: 2 01:28:59 -26.142058 0.007226 LBFGSLineSearch: 3 01:29:00 -26.142063 0.000398 LBFGSLineSearch: 4 01:29:00 -26.142063 0.000144 LBFGSLineSearch: 5 01:29:01 -26.142063 0.000002 Minimization converged after 5 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:11 -26.302341 0.032056 LBFGSLineSearch: 1 01:29:13 -26.302350 0.052171 LBFGSLineSearch: 2 01:29:15 -26.302389 0.007192 LBFGSLineSearch: 3 01:29:16 -26.302394 0.000368 LBFGSLineSearch: 4 01:29:16 -26.302394 0.000091 LBFGSLineSearch: 5 01:29:16 -26.302394 0.000001 Minimization converged after 5 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:27 -26.462779 0.032077 LBFGSLineSearch: 1 01:29:27 -26.462788 0.052271 LBFGSLineSearch: 2 01:29:28 -26.462827 0.007158 LBFGSLineSearch: 3 01:29:28 -26.462832 0.000362 LBFGSLineSearch: 4 01:29:28 -26.462832 0.000046 LBFGSLineSearch: 5 01:29:29 -26.462832 0.000002 Minimization converged after 5 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:39 -26.623323 0.032099 LBFGSLineSearch: 1 01:29:40 -26.623333 0.052368 LBFGSLineSearch: 2 01:29:42 -26.623372 0.007123 LBFGSLineSearch: 3 01:29:43 -26.623377 0.000369 LBFGSLineSearch: 4 01:29:43 -26.623377 0.000018 LBFGSLineSearch: 5 01:29:44 -26.623377 0.000002 Minimization converged after 5 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:54 -26.783976 0.032120 LBFGSLineSearch: 1 01:29:54 -26.783986 0.052469 LBFGSLineSearch: 2 01:29:55 -26.784026 0.007088 LBFGSLineSearch: 3 01:29:55 -26.784031 0.000369 LBFGSLineSearch: 4 01:29:55 -26.784031 0.000009 Minimization converged after 4 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:03 -26.944739 0.032151 LBFGSLineSearch: 1 01:30:03 -26.944748 0.052552 LBFGSLineSearch: 2 01:30:05 -26.944788 0.007052 LBFGSLineSearch: 3 01:30:06 -26.944793 0.000384 LBFGSLineSearch: 4 01:30:07 -26.944793 0.000040 LBFGSLineSearch: 5 01:30:08 -26.944793 0.000002 Minimization converged after 5 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:18 -27.105611 0.032164 LBFGSLineSearch: 1 01:30:18 -27.105620 0.052663 LBFGSLineSearch: 2 01:30:19 -27.105661 0.007014 LBFGSLineSearch: 3 01:30:20 -27.105666 0.000365 LBFGSLineSearch: 4 01:30:22 -27.105666 0.000070 LBFGSLineSearch: 5 01:30:23 -27.105666 0.000002 Minimization converged after 5 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:34 -27.266593 0.032186 LBFGSLineSearch: 1 01:30:34 -27.266603 0.052749 LBFGSLineSearch: 2 01:30:36 -27.266644 0.006978 LBFGSLineSearch: 3 01:30:37 -27.266649 0.000419 LBFGSLineSearch: 4 01:30:39 -27.266649 0.000110 LBFGSLineSearch: 5 01:30:40 -27.266649 0.000002 Minimization converged after 5 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:50 -27.427688 0.032208 LBFGSLineSearch: 1 01:30:52 -27.427697 0.052860 LBFGSLineSearch: 2 01:30:55 -27.427739 0.006942 LBFGSLineSearch: 3 01:30:56 -27.427744 0.000500 LBFGSLineSearch: 4 01:30:59 -27.427744 0.000155 LBFGSLineSearch: 5 01:31:00 -27.427744 0.000002 Minimization converged after 5 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:08 -27.588895 0.032231 LBFGSLineSearch: 1 01:31:12 -27.588905 0.052986 LBFGSLineSearch: 2 01:31:15 -27.588947 0.006904 LBFGSLineSearch: 3 01:31:18 -27.588952 0.000478 LBFGSLineSearch: 4 01:31:21 -27.588952 0.000219 LBFGSLineSearch: 5 01:31:24 -27.588952 0.000002 Minimization converged after 5 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:34 -27.750216 0.032253 LBFGSLineSearch: 1 01:31:34 -27.750225 0.053107 LBFGSLineSearch: 2 01:31:36 -27.750268 0.006884 LBFGSLineSearch: 3 01:31:37 -27.750273 0.000504 LBFGSLineSearch: 4 01:31:38 -27.750273 0.000260 LBFGSLineSearch: 5 01:31:38 -27.750273 0.000002 Minimization converged after 5 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:47 -27.911652 0.032276 LBFGSLineSearch: 1 01:31:48 -27.911661 0.053226 LBFGSLineSearch: 2 01:31:48 -27.911704 0.006865 LBFGSLineSearch: 3 01:31:49 -27.911709 0.000565 LBFGSLineSearch: 4 01:31:49 -27.911709 0.000276 LBFGSLineSearch: 5 01:31:49 -27.911709 0.000001 Minimization converged after 5 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:58 -28.073203 0.032299 LBFGSLineSearch: 1 01:31:58 -28.073213 0.053347 LBFGSLineSearch: 2 01:31:59 -28.073257 0.006842 LBFGSLineSearch: 3 01:31:59 -28.073261 0.000569 LBFGSLineSearch: 4 01:31:59 -28.073261 0.000323 LBFGSLineSearch: 5 01:31:59 -28.073261 0.000001 Minimization converged after 5 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:10 -28.234872 0.032323 LBFGSLineSearch: 1 01:32:11 -28.234882 0.053469 LBFGSLineSearch: 2 01:32:13 -28.234926 0.006820 LBFGSLineSearch: 3 01:32:14 -28.234931 0.000596 LBFGSLineSearch: 4 01:32:15 -28.234931 0.000359 LBFGSLineSearch: 5 01:32:15 -28.234931 0.000002 Minimization converged after 5 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:24 -28.396659 0.032347 LBFGSLineSearch: 1 01:32:26 -28.396669 0.053592 LBFGSLineSearch: 2 01:32:27 -28.396714 0.006796 LBFGSLineSearch: 3 01:32:29 -28.396719 0.000608 LBFGSLineSearch: 4 01:32:31 -28.396719 0.000407 LBFGSLineSearch: 5 01:32:31 -28.396719 0.000162 LBFGSLineSearch: 6 01:32:32 -28.396719 0.000000 Minimization converged after 6 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:42 -28.558566 0.032369 LBFGSLineSearch: 1 01:32:43 -28.558576 0.053702 LBFGSLineSearch: 2 01:32:43 -28.558621 0.006770 LBFGSLineSearch: 3 01:32:44 -28.558626 0.000628 LBFGSLineSearch: 4 01:32:44 -28.558626 0.000431 LBFGSLineSearch: 5 01:32:44 -28.558626 0.000133 LBFGSLineSearch: 6 01:32:45 -28.558626 0.000000 Minimization converged after 6 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:55 -28.720593 0.032394 LBFGSLineSearch: 1 01:32:56 -28.720603 0.053828 LBFGSLineSearch: 2 01:32:56 -28.720649 0.006746 LBFGSLineSearch: 3 01:32:57 -28.720654 0.000644 LBFGSLineSearch: 4 01:32:58 -28.720654 0.000487 LBFGSLineSearch: 5 01:32:58 -28.720654 0.000115 LBFGSLineSearch: 6 01:32:59 -28.720654 0.000000 Minimization converged after 6 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:09 -28.882743 0.032418 LBFGSLineSearch: 1 01:33:09 -28.882753 0.053951 LBFGSLineSearch: 2 01:33:09 -28.882800 0.006719 LBFGSLineSearch: 3 01:33:11 -28.882804 0.000657 LBFGSLineSearch: 4 01:33:12 -28.882804 0.000530 LBFGSLineSearch: 5 01:33:14 -28.882804 0.000090 LBFGSLineSearch: 6 01:33:16 -28.882804 0.000000 Minimization converged after 6 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:28 -29.045016 0.032442 LBFGSLineSearch: 1 01:33:30 -29.045026 0.054075 LBFGSLineSearch: 2 01:33:31 -29.045073 0.006692 LBFGSLineSearch: 3 01:33:31 -29.045078 0.000682 LBFGSLineSearch: 4 01:33:31 -29.045078 0.000571 LBFGSLineSearch: 5 01:33:32 -29.045078 0.000061 LBFGSLineSearch: 6 01:33:32 -29.045078 0.000000 Minimization converged after 6 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:42 -29.207414 0.032467 LBFGSLineSearch: 1 01:33:44 -29.207424 0.054204 LBFGSLineSearch: 2 01:33:44 -29.207472 0.006666 LBFGSLineSearch: 3 01:33:45 -29.207477 0.000722 LBFGSLineSearch: 4 01:33:45 -29.207477 0.000600 LBFGSLineSearch: 5 01:33:46 -29.207477 0.000021 LBFGSLineSearch: 6 01:33:46 -29.207477 0.000000 Minimization converged after 6 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:58 -29.369938 0.032492 LBFGSLineSearch: 1 01:33:58 -29.369948 0.054332 LBFGSLineSearch: 2 01:33:58 -29.369997 0.006638 LBFGSLineSearch: 3 01:33:58 -29.370002 0.000744 LBFGSLineSearch: 4 01:33:59 -29.370002 0.000644 LBFGSLineSearch: 5 01:33:59 -29.370002 0.000009 Minimization converged after 5 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:08 -29.532590 0.032526 LBFGSLineSearch: 1 01:34:08 -29.532600 0.054441 LBFGSLineSearch: 2 01:34:08 -29.532650 0.006610 LBFGSLineSearch: 3 01:34:08 -29.532655 0.000791 LBFGSLineSearch: 4 01:34:09 -29.532655 0.000674 LBFGSLineSearch: 5 01:34:09 -29.532655 0.000055 LBFGSLineSearch: 6 01:34:09 -29.532655 0.000000 Minimization converged after 6 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:19 -29.695372 0.032543 LBFGSLineSearch: 1 01:34:20 -29.695382 0.054599 LBFGSLineSearch: 2 01:34:22 -29.695432 0.006577 LBFGSLineSearch: 3 01:34:24 -29.695437 0.000770 LBFGSLineSearch: 4 01:34:28 -29.695437 0.000739 LBFGSLineSearch: 5 01:34:30 -29.695437 0.000072 LBFGSLineSearch: 6 01:34:31 -29.695437 0.000000 Minimization converged after 6 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:44 -29.858284 0.032569 LBFGSLineSearch: 1 01:34:45 -29.858294 0.054733 LBFGSLineSearch: 2 01:34:45 -29.858345 0.006546 LBFGSLineSearch: 3 01:34:45 -29.858350 0.000811 LBFGSLineSearch: 4 01:34:46 -29.858350 0.001384 LBFGSLineSearch: 5 01:34:46 -29.858350 0.000206 LBFGSLineSearch: 6 01:34:47 -29.858350 0.000000 Minimization converged after 6 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:55 -30.021329 0.032596 LBFGSLineSearch: 1 01:34:57 -30.021339 0.054873 LBFGSLineSearch: 2 01:34:57 -30.021391 0.006514 LBFGSLineSearch: 3 01:34:58 -30.021396 0.000854 LBFGSLineSearch: 4 01:34:58 -30.021396 0.001311 LBFGSLineSearch: 5 01:34:59 -30.021396 0.000264 LBFGSLineSearch: 6 01:34:59 -30.021396 0.000000 Minimization converged after 6 steps. Pressure: -26.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:10 -30.184508 0.032623 LBFGSLineSearch: 1 01:35:11 -30.184518 0.055014 LBFGSLineSearch: 2 01:35:11 -30.184571 0.006480 LBFGSLineSearch: 3 01:35:12 -30.184576 0.000883 LBFGSLineSearch: 4 01:35:12 -30.184576 0.001292 LBFGSLineSearch: 5 01:35:12 -30.184576 0.000303 LBFGSLineSearch: 6 01:35:13 -30.184576 0.000000 Minimization converged after 6 steps. Pressure: -27.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:24 -30.347823 0.032650 LBFGSLineSearch: 1 01:35:25 -30.347833 0.055153 LBFGSLineSearch: 2 01:35:25 -30.347887 0.006444 LBFGSLineSearch: 3 01:35:25 -30.347892 0.000909 LBFGSLineSearch: 4 01:35:25 -30.347892 0.001278 LBFGSLineSearch: 5 01:35:26 -30.347892 0.000894 LBFGSLineSearch: 6 01:35:26 -30.347892 0.000042 LBFGSLineSearch: 7 01:35:26 -30.347892 0.000000 Minimization converged after 7 steps. Pressure: -27.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:36 -30.511276 0.032677 LBFGSLineSearch: 1 01:35:37 -30.511287 0.055297 LBFGSLineSearch: 2 01:35:37 -30.511341 0.006407 LBFGSLineSearch: 3 01:35:38 -30.511346 0.000942 LBFGSLineSearch: 4 01:35:38 -30.511346 0.001268 LBFGSLineSearch: 5 01:35:38 -30.511346 0.000620 LBFGSLineSearch: 6 01:35:38 -30.511346 0.000039 LBFGSLineSearch: 7 01:35:39 -30.511346 0.000000 Minimization converged after 7 steps. Pressure: -28.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:47 -30.674869 0.032705 LBFGSLineSearch: 1 01:35:48 -30.674879 0.055445 LBFGSLineSearch: 2 01:35:49 -30.674935 0.006367 LBFGSLineSearch: 3 01:35:50 -30.674939 0.000956 LBFGSLineSearch: 4 01:35:50 -30.674939 0.001235 LBFGSLineSearch: 5 01:35:51 -30.674939 0.000303 LBFGSLineSearch: 6 01:35:51 -30.674939 0.000007 Minimization converged after 6 steps. Pressure: -28.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:02 -30.838604 0.032731 LBFGSLineSearch: 1 01:36:02 -30.838614 0.055619 LBFGSLineSearch: 2 01:36:03 -30.838670 0.006330 LBFGSLineSearch: 3 01:36:04 -30.838675 0.001032 LBFGSLineSearch: 4 01:36:04 -30.838675 0.001269 LBFGSLineSearch: 5 01:36:04 -30.838675 0.000315 LBFGSLineSearch: 6 01:36:05 -30.838675 0.000019 LBFGSLineSearch: 7 01:36:05 -30.838675 0.000000 Minimization converged after 7 steps. Pressure: -29.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:14 -31.002482 0.032761 LBFGSLineSearch: 1 01:36:14 -31.002492 0.055747 LBFGSLineSearch: 2 01:36:14 -31.002550 0.006287 LBFGSLineSearch: 3 01:36:14 -31.002554 0.001057 LBFGSLineSearch: 4 01:36:15 -31.002554 0.001226 LBFGSLineSearch: 5 01:36:15 -31.002554 0.000140 LBFGSLineSearch: 6 01:36:15 -31.002554 0.000035 LBFGSLineSearch: 7 01:36:16 -31.002554 0.000000 Minimization converged after 7 steps. Pressure: -29.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:27 -31.166506 0.032790 LBFGSLineSearch: 1 01:36:27 -31.166516 0.055900 LBFGSLineSearch: 2 01:36:27 -31.166575 0.006244 LBFGSLineSearch: 3 01:36:27 -31.166580 0.001107 LBFGSLineSearch: 4 01:36:28 -31.166580 0.001229 LBFGSLineSearch: 5 01:36:29 -31.166580 0.000168 LBFGSLineSearch: 6 01:36:30 -31.166580 0.000084 LBFGSLineSearch: 7 01:36:31 -31.166580 0.000002 Minimization converged after 7 steps. Pressure: -30.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:41 -31.330679 0.032820 LBFGSLineSearch: 1 01:36:42 -31.330689 0.056062 LBFGSLineSearch: 2 01:36:42 -31.330749 0.006204 LBFGSLineSearch: 3 01:36:43 -31.330753 0.001170 LBFGSLineSearch: 4 01:36:43 -31.330753 0.001242 LBFGSLineSearch: 5 01:36:43 -31.330753 0.000184 LBFGSLineSearch: 6 01:36:44 -31.330753 0.000080 LBFGSLineSearch: 7 01:36:44 -31.330753 0.000003 Minimization converged after 7 steps. Pressure: -30.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:54 -31.495001 0.032850 LBFGSLineSearch: 1 01:36:54 -31.495012 0.056239 LBFGSLineSearch: 2 01:36:55 -31.495073 0.006198 LBFGSLineSearch: 3 01:36:57 -31.495077 0.001155 LBFGSLineSearch: 4 01:36:58 -31.495077 0.001290 LBFGSLineSearch: 5 01:36:59 -31.495077 0.000171 LBFGSLineSearch: 6 01:36:59 -31.495077 0.000070 LBFGSLineSearch: 7 01:37:00 -31.495077 0.000004 Minimization converged after 7 steps. Pressure: -31.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:10 -31.659478 0.032880 LBFGSLineSearch: 1 01:37:11 -31.659488 0.056410 LBFGSLineSearch: 2 01:37:12 -31.659551 0.006201 LBFGSLineSearch: 3 01:37:12 -31.659555 0.001214 LBFGSLineSearch: 4 01:37:12 -31.659555 0.001362 LBFGSLineSearch: 5 01:37:12 -31.659555 0.000500 LBFGSLineSearch: 6 01:37:13 -31.659555 0.000078 LBFGSLineSearch: 7 01:37:13 -31.659555 0.000000 Minimization converged after 7 steps. Pressure: -31.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:20 -31.824111 0.032911 LBFGSLineSearch: 1 01:37:21 -31.824121 0.056573 LBFGSLineSearch: 2 01:37:21 -31.824185 0.006206 LBFGSLineSearch: 3 01:37:23 -31.824190 0.001292 LBFGSLineSearch: 4 01:37:25 -31.824190 0.001492 LBFGSLineSearch: 5 01:37:25 -31.824190 0.001175 LBFGSLineSearch: 6 01:37:26 -31.824190 0.000201 LBFGSLineSearch: 7 01:37:26 -31.824190 0.000000 Minimization converged after 7 steps. Pressure: -32.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:38 -31.988903 0.032943 LBFGSLineSearch: 1 01:37:39 -31.988914 0.056754 LBFGSLineSearch: 2 01:37:40 -31.988979 0.006209 LBFGSLineSearch: 3 01:37:40 -31.988984 0.001343 LBFGSLineSearch: 4 01:37:40 -31.988984 0.001595 LBFGSLineSearch: 5 01:37:40 -31.988984 0.000432 LBFGSLineSearch: 6 01:37:40 -31.988984 0.000108 LBFGSLineSearch: 7 01:37:41 -31.988984 0.000000 Minimization converged after 7 steps. Pressure: -32.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:50 -32.153859 0.032975 LBFGSLineSearch: 1 01:37:51 -32.153869 0.056940 LBFGSLineSearch: 2 01:37:51 -32.153936 0.006208 LBFGSLineSearch: 3 01:37:51 -32.153941 0.001343 LBFGSLineSearch: 4 01:37:51 -32.153941 0.000730 LBFGSLineSearch: 5 01:37:52 -32.153941 0.000010 LBFGSLineSearch: 6 01:37:53 -32.153941 0.000000 Minimization converged after 6 steps. Pressure: -33.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:02 -32.318981 0.033008 LBFGSLineSearch: 1 01:38:02 -32.318991 0.057128 LBFGSLineSearch: 2 01:38:03 -32.319060 0.006214 LBFGSLineSearch: 3 01:38:04 -32.319064 0.001433 LBFGSLineSearch: 4 01:38:04 -32.319064 0.000637 LBFGSLineSearch: 5 01:38:05 -32.319064 0.000011 LBFGSLineSearch: 6 01:38:05 -32.319064 0.000000 Minimization converged after 6 steps. Pressure: -33.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:13 -32.484273 0.033042 LBFGSLineSearch: 1 01:38:13 -32.484283 0.057321 LBFGSLineSearch: 2 01:38:14 -32.484340 0.028435 LBFGSLineSearch: 3 01:38:14 -32.484356 0.004605 LBFGSLineSearch: 4 01:38:14 -32.484358 0.003269 LBFGSLineSearch: 5 01:38:15 -32.484358 0.000751 LBFGSLineSearch: 6 01:38:15 -32.484358 0.000299 LBFGSLineSearch: 7 01:38:15 -32.484358 0.000228 LBFGSLineSearch: 8 01:38:15 -32.484358 0.000045 LBFGSLineSearch: 9 01:38:15 -32.484358 0.000001 Minimization converged after 9 steps. Pressure: -34.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:26 -32.649739 0.033077 LBFGSLineSearch: 1 01:38:26 -32.649749 0.057514 LBFGSLineSearch: 2 01:38:26 -32.649810 0.026785 LBFGSLineSearch: 3 01:38:26 -32.649824 0.004621 LBFGSLineSearch: 4 01:38:27 -32.649826 0.003386 LBFGSLineSearch: 5 01:38:27 -32.649827 0.000767 LBFGSLineSearch: 6 01:38:27 -32.649827 0.000283 LBFGSLineSearch: 7 01:38:27 -32.649827 0.000203 LBFGSLineSearch: 8 01:38:28 -32.649827 0.000021 LBFGSLineSearch: 9 01:38:28 -32.649827 0.000000 Minimization converged after 9 steps. Pressure: -34.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:37 -32.815383 0.033111 LBFGSLineSearch: 1 01:38:37 -32.815394 0.057725 LBFGSLineSearch: 2 01:38:38 -32.815458 0.025149 LBFGSLineSearch: 3 01:38:38 -32.815471 0.004639 LBFGSLineSearch: 4 01:38:38 -32.815473 0.003515 LBFGSLineSearch: 5 01:38:38 -32.815473 0.000780 LBFGSLineSearch: 6 01:38:38 -32.815473 0.000264 LBFGSLineSearch: 7 01:38:39 -32.815473 0.000180 LBFGSLineSearch: 8 01:38:39 -32.815473 0.000014 LBFGSLineSearch: 9 01:38:39 -32.815473 0.000000 Minimization converged after 9 steps. Pressure: -35.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:48 -32.981211 0.033148 LBFGSLineSearch: 1 01:38:48 -32.981222 0.057936 LBFGSLineSearch: 2 01:38:49 -32.981289 0.023469 LBFGSLineSearch: 3 01:38:49 -32.981301 0.004657 LBFGSLineSearch: 4 01:38:50 -32.981303 0.003663 LBFGSLineSearch: 5 01:38:50 -32.981303 0.000869 LBFGSLineSearch: 6 01:38:50 -32.981303 0.000241 LBFGSLineSearch: 7 01:38:50 -32.981303 0.000149 LBFGSLineSearch: 8 01:38:51 -32.981303 0.000007 Minimization converged after 8 steps. Pressure: -35.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:59 -33.147226 0.033188 LBFGSLineSearch: 1 01:39:00 -33.147237 0.058125 LBFGSLineSearch: 2 01:39:00 -33.147309 0.021640 LBFGSLineSearch: 3 01:39:00 -33.147319 0.004674 LBFGSLineSearch: 4 01:39:01 -33.147321 0.003828 LBFGSLineSearch: 5 01:39:01 -33.147321 0.000989 LBFGSLineSearch: 6 01:39:01 -33.147321 0.000211 LBFGSLineSearch: 7 01:39:01 -33.147321 0.000118 LBFGSLineSearch: 8 01:39:01 -33.147321 0.000001 Minimization converged after 8 steps. Pressure: -36.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:13 -33.313435 0.033223 LBFGSLineSearch: 1 01:39:13 -33.313446 0.058375 LBFGSLineSearch: 2 01:39:14 -33.313521 0.019868 LBFGSLineSearch: 3 01:39:14 -33.313530 0.004694 LBFGSLineSearch: 4 01:39:14 -33.313532 0.003986 LBFGSLineSearch: 5 01:39:14 -33.313533 0.001132 LBFGSLineSearch: 6 01:39:14 -33.313533 0.000180 LBFGSLineSearch: 7 01:39:15 -33.313533 0.000080 LBFGSLineSearch: 8 01:39:15 -33.313533 0.000004 Minimization converged after 8 steps. Pressure: -36.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:23 -33.479842 0.033266 LBFGSLineSearch: 1 01:39:24 -33.479853 0.058603 LBFGSLineSearch: 2 01:39:24 -33.479933 0.018003 LBFGSLineSearch: 3 01:39:25 -33.479940 0.004713 LBFGSLineSearch: 4 01:39:25 -33.479942 0.004181 LBFGSLineSearch: 5 01:39:26 -33.479943 0.001292 LBFGSLineSearch: 6 01:39:26 -33.479943 0.000133 LBFGSLineSearch: 7 01:39:26 -33.479943 0.000077 LBFGSLineSearch: 8 01:39:27 -33.479943 0.000001 Minimization converged after 8 steps. Pressure: -37.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:37 -33.646455 0.033303 LBFGSLineSearch: 1 01:39:37 -33.646466 0.058838 LBFGSLineSearch: 2 01:39:37 -33.646550 0.016059 LBFGSLineSearch: 3 01:39:37 -33.646556 0.004734 LBFGSLineSearch: 4 01:39:38 -33.646558 0.004366 LBFGSLineSearch: 5 01:39:38 -33.646559 0.001484 LBFGSLineSearch: 6 01:39:39 -33.646559 0.000081 LBFGSLineSearch: 7 01:39:39 -33.646559 0.000015 LBFGSLineSearch: 8 01:39:39 -33.646559 0.000000 Minimization converged after 8 steps. Pressure: -37.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:51 -33.813280 0.033344 LBFGSLineSearch: 1 01:39:52 -33.813291 0.059088 LBFGSLineSearch: 2 01:39:53 -33.813379 0.014145 LBFGSLineSearch: 3 01:39:53 -33.813384 0.004755 LBFGSLineSearch: 4 01:39:53 -33.813386 0.004576 LBFGSLineSearch: 5 01:39:54 -33.813387 0.001699 LBFGSLineSearch: 6 01:39:54 -33.813387 0.000016 LBFGSLineSearch: 7 01:39:54 -33.813387 0.000003 Minimization converged after 7 steps. Pressure: -38.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:03 -33.980324 0.033385 LBFGSLineSearch: 1 01:40:04 -33.980335 0.059331 LBFGSLineSearch: 2 01:40:04 -33.980428 0.012120 LBFGSLineSearch: 3 01:40:05 -33.980432 0.004777 LBFGSLineSearch: 4 01:40:05 -33.980434 0.004728 LBFGSLineSearch: 5 01:40:06 -33.980435 0.001888 LBFGSLineSearch: 6 01:40:08 -33.980435 0.000063 LBFGSLineSearch: 7 01:40:09 -33.980435 0.000013 LBFGSLineSearch: 8 01:40:11 -33.980435 0.000000 Minimization converged after 8 steps. Pressure: -38.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:20 -34.147596 0.033432 LBFGSLineSearch: 1 01:40:21 -34.147607 0.059613 LBFGSLineSearch: 2 01:40:21 -34.147705 0.010198 LBFGSLineSearch: 3 01:40:21 -34.147708 0.004801 LBFGSLineSearch: 4 01:40:21 -34.147710 0.003646 LBFGSLineSearch: 5 01:40:22 -34.147711 0.001947 LBFGSLineSearch: 6 01:40:22 -34.147711 0.000441 LBFGSLineSearch: 7 01:40:22 -34.147711 0.000185 LBFGSLineSearch: 8 01:40:22 -34.147711 0.000102 LBFGSLineSearch: 9 01:40:22 -34.147711 0.000007 Minimization converged after 9 steps. Pressure: -39.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:32 -34.315105 0.033480 LBFGSLineSearch: 1 01:40:32 -34.315116 0.059872 LBFGSLineSearch: 2 01:40:33 -34.315220 0.008296 LBFGSLineSearch: 3 01:40:33 -34.315224 0.006911 LBFGSLineSearch: 4 01:40:34 -34.315226 0.000400 LBFGSLineSearch: 5 01:40:35 -34.315226 0.000940 LBFGSLineSearch: 6 01:40:35 -34.315226 0.000133 LBFGSLineSearch: 7 01:40:36 -34.315226 0.000000 Minimization converged after 7 steps. Pressure: -39.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:45 -34.482862 0.033527 LBFGSLineSearch: 1 01:40:46 -34.482873 0.060179 LBFGSLineSearch: 2 01:40:47 -34.482983 0.006840 LBFGSLineSearch: 3 01:40:50 -34.482988 0.007594 LBFGSLineSearch: 4 01:40:50 -34.482988 0.001283 LBFGSLineSearch: 5 01:40:50 -34.482988 0.000481 LBFGSLineSearch: 6 01:40:51 -34.482988 0.000652 LBFGSLineSearch: 7 01:40:51 -34.482988 0.000240 LBFGSLineSearch: 8 01:40:51 -34.482988 0.000000 Minimization converged after 8 steps. Pressure: -40.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:01 -34.650879 0.033578 LBFGSLineSearch: 1 01:41:01 -34.650891 0.060487 LBFGSLineSearch: 2 01:41:01 -34.651007 0.006096 LBFGSLineSearch: 3 01:41:02 -34.651012 0.003010 LBFGSLineSearch: 4 01:41:02 -34.651012 0.001130 LBFGSLineSearch: 5 01:41:02 -34.651012 0.000643 LBFGSLineSearch: 6 01:41:03 -34.651012 0.000442 LBFGSLineSearch: 7 01:41:03 -34.651012 0.000000 Minimization converged after 7 steps. Pressure: -40.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:14 -34.819171 0.033632 LBFGSLineSearch: 1 01:41:16 -34.819183 0.060810 LBFGSLineSearch: 2 01:41:17 -34.819305 0.006647 LBFGSLineSearch: 3 01:41:17 -34.819309 0.004912 LBFGSLineSearch: 4 01:41:19 -34.819311 0.000995 LBFGSLineSearch: 5 01:41:20 -34.819311 0.002103 LBFGSLineSearch: 6 01:41:21 -34.819311 0.000448 LBFGSLineSearch: 7 01:41:22 -34.819311 0.000001 Minimization converged after 7 steps. Pressure: -41.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:34 -34.987754 0.033689 LBFGSLineSearch: 1 01:41:36 -34.987765 0.061153 LBFGSLineSearch: 2 01:41:36 -34.987895 0.008431 LBFGSLineSearch: 3 01:41:38 -34.987899 0.004930 LBFGSLineSearch: 4 01:41:41 -34.987902 0.004113 LBFGSLineSearch: 5 01:41:41 -34.987903 0.001130 LBFGSLineSearch: 6 01:41:41 -34.987903 0.000459 LBFGSLineSearch: 7 01:41:42 -34.987903 0.000001 Minimization converged after 7 steps. Pressure: -41.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:50 -35.156648 0.033750 LBFGSLineSearch: 1 01:41:51 -35.156659 0.061513 LBFGSLineSearch: 2 01:41:51 -35.156797 0.011068 LBFGSLineSearch: 3 01:41:52 -35.156803 0.004969 LBFGSLineSearch: 4 01:41:53 -35.156806 0.004893 LBFGSLineSearch: 5 01:41:53 -35.156808 0.001450 LBFGSLineSearch: 6 01:41:53 -35.156808 0.000592 LBFGSLineSearch: 7 01:41:54 -35.156808 0.000000 Minimization converged after 7 steps. Pressure: -42.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:03 -35.325878 0.033814 LBFGSLineSearch: 1 01:42:03 -35.325890 0.061913 LBFGSLineSearch: 2 01:42:05 -35.326036 0.014335 LBFGSLineSearch: 3 01:42:07 -35.326047 0.005016 LBFGSLineSearch: 4 01:42:08 -35.326050 0.005891 LBFGSLineSearch: 5 01:42:09 -35.326052 0.001811 LBFGSLineSearch: 6 01:42:10 -35.326053 0.001026 LBFGSLineSearch: 7 01:42:10 -35.326053 0.000021 LBFGSLineSearch: 8 01:42:11 -35.326053 0.000000 Minimization converged after 8 steps. Pressure: -42.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:22 -35.495478 0.033885 LBFGSLineSearch: 1 01:42:23 -35.495490 0.062348 LBFGSLineSearch: 2 01:42:24 -35.495645 0.018182 LBFGSLineSearch: 3 01:42:25 -35.495663 0.005078 LBFGSLineSearch: 4 01:42:25 -35.495668 0.007340 LBFGSLineSearch: 5 01:42:25 -35.495670 0.002266 LBFGSLineSearch: 6 01:42:25 -35.495672 0.001195 LBFGSLineSearch: 7 01:42:26 -35.495672 0.000012 LBFGSLineSearch: 8 01:42:26 -35.495672 0.000000 Minimization converged after 8 steps. Pressure: -43.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:35 -35.665492 0.033964 LBFGSLineSearch: 1 01:42:36 -35.665504 0.062832 LBFGSLineSearch: 2 01:42:37 -35.665671 0.022669 LBFGSLineSearch: 3 01:42:37 -35.665701 0.006669 LBFGSLineSearch: 4 01:42:37 -35.665707 0.009760 LBFGSLineSearch: 5 01:42:38 -35.665712 0.002739 LBFGSLineSearch: 6 01:42:38 -35.665714 0.001541 LBFGSLineSearch: 7 01:42:39 -35.665714 0.000022 LBFGSLineSearch: 8 01:42:40 -35.665714 0.000000 Minimization converged after 8 steps. Pressure: -43.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:49 -35.835992 0.034056 LBFGSLineSearch: 1 01:42:49 -35.836004 0.063396 LBFGSLineSearch: 2 01:42:50 -35.836184 0.028100 LBFGSLineSearch: 3 01:42:51 -35.836236 0.009334 LBFGSLineSearch: 4 01:42:51 -35.836245 0.014066 LBFGSLineSearch: 5 01:42:52 -35.836258 0.004056 LBFGSLineSearch: 6 01:42:52 -35.836262 0.002767 LBFGSLineSearch: 7 01:42:53 -35.836263 0.000080 LBFGSLineSearch: 8 01:42:55 -35.836263 0.000001 Minimization converged after 8 steps. Pressure: -44.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:05 -36.007109 0.034169 LBFGSLineSearch: 1 01:43:06 -36.007121 0.064107 LBFGSLineSearch: 2 01:43:08 -36.007410 0.018062 LBFGSLineSearch: 3 01:43:09 -36.007463 0.069199 LBFGSLineSearch: 4 01:43:09 -36.007484 0.022932 LBFGSLineSearch: 5 01:43:09 -36.007493 0.011021 LBFGSLineSearch: 6 01:43:10 -36.007505 0.039438 LBFGSLineSearch: 7 01:43:11 -36.007514 0.002041 LBFGSLineSearch: 8 01:43:11 -36.007514 0.000186 LBFGSLineSearch: 9 01:43:11 -36.007514 0.000068 LBFGSLineSearch: 10 01:43:11 -36.007514 0.000011 LBFGSLineSearch: 11 01:43:12 -36.007514 0.000000 Minimization converged after 11 steps. Pressure: -44.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:20 -36.179319 0.034361 LBFGSLineSearch: 1 01:43:22 -36.179332 0.065298 LBFGSLineSearch: 2 01:43:24 -36.179901 0.055033 LBFGSLineSearch: 3 01:43:26 -36.232213 1.573155 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 3 steps. Final forces: [[-1.00704708e-27 1.00704708e-27 3.97115170e-28] [ 6.44763291e-01 1.40084054e+00 8.54935952e-17] [-6.44763291e-01 -1.40084054e+00 -1.41004746e-16] [-1.40084054e+00 6.44763291e-01 4.75809732e-17] [ 1.40084054e+00 -6.44763291e-01 -1.03092124e-16]] Final stress: [ 3.07815623e-01 3.07815623e-01 2.80558436e-01 1.86788701e-16 -2.34428398e-16 6.01459479e-16] Pressure: -45.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:36 -36.413072 1.542100 LBFGSLineSearch: 1 01:43:37 -36.419360 0.807853 LBFGSLineSearch: 2 01:43:37 -38.881037 2.754337 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 2 steps. Final forces: [[-2.34747253e-29 2.34747253e-29 8.28663731e-30] [-6.35940720e-01 -1.66594714e+00 -9.06278320e-17] [ 6.35940720e-01 1.66594714e+00 1.28760102e-16] [ 1.66594714e+00 -6.35940720e-01 4.83624042e-17] [-1.66594714e+00 6.35940720e-01 7.14874700e-18]] Final stress: [ 9.13636397e-02 9.13636397e-02 2.60319554e-01 3.20871696e-17 -7.17584036e-19 1.30913858e-16] Pressure: -45.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:47 -39.107829 2.799696 LBFGSLineSearch: 1 01:43:48 -39.246678 1.244674 LBFGSLineSearch: 2 01:43:49 -39.457353 2.873646 Failed to get energy or crystal structure at pressure -45.5 GPa. Exception: KimpyError('Calling kimpy function "compute" failed:\n the model does not provide an Extension routine! or\nthe model\'s Extension routine returns error!')