Model name? MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_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": "AB2_hP3_191_a_c" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 3.665183534130667, "source-unit": "angstrom", "si-unit": "m", "si-value": 3.665183534130667e-10 }, "parameter-names": { "source-value": [ "c/a" ] }, "parameter-values": { "source-value": [ 0.7945691281114444 ] }, "library-prototype-label": { "source-value": "AB2_hP3_191_a_c-001" }, "cell-cauchy-stress": { "source-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], "source-unit": "eV/angstrom^3", "si-unit": "kg / m s^2", "si-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] }, "temperature": { "source-value": 0.0, "source-unit": "K", "si-unit": "K", "si-value": 0.0 }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_463783031682_000" ] ] }, "coordinates-file": { "source-value": "instance-1.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-1.poscar" }, "meta": { "uuid": "TE_367814881802_003-and-MO_856956178669_002-1753137303-tr", "path": "tr/TE_367814881802_003-and-MO_856956178669_002-1753137303-tr", "type": "tr", "_id": "TE_367814881802_003-and-MO_856956178669_002-1753137303-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_AB2_hP3_191_a_c_CFe__TE_367814881802_003", "short-id": "TE_367814881802_003", "kimid-prefix": "EquilibriumCrystalStructure_AB2_hP3_191_a_c_CFe", "kimid-typecode": "te", "kimid-number": "367814881802", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_AB2_hP3_191_a_c_CFe", "type": "te", "kimnum": "367814881802", "version": 3, "shortcode": "TE_367814881802", "kimcode": "EquilibriumCrystalStructure_AB2_hP3_191_a_c_CFe__TE_367814881802_003", "path": "te/EquilibriumCrystalStructure_AB2_hP3_191_a_c_CFe__TE_367814881802_003", "approved": true, "_id": "EquilibriumCrystalStructure_AB2_hP3_191_a_c_CFe__TE_367814881802_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 AB2_hP3_191_a_c 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 AB2_hP3_191_a_c 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): 3.9831, c/a: 0.6320956, obtained from OpenKIM Reference Data item RD_463783031682_000", "disclaimer": "Computer generated", "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "kim-api-version": "2.3", "publication-year": "2025", "executables": [ "runner" ], "domain": "openkim.org", "matching-models": [ "standard-models" ], "created_on": "2025-07-21 22:27:34.241506" }, "subject": { "extended-id": "MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002", "short-id": "MO_856956178669_002", "kimid-prefix": "MEAM_LAMMPS_Lee_2006_FeC", "kimid-typecode": "mo", "kimid-number": "856956178669", "kimid-version": "002", "kimid-version-as-integer": 2, "name": "MEAM_LAMMPS_Lee_2006_FeC", "type": "mo", "kimnum": "856956178669", "version": 2, "shortcode": "MO_856956178669", "kimcode": "MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002", "path": "mo/MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002", "approved": true, "_id": "MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_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": "95e0e2ff-c708-4e28-830e-8655b8198fe1", "description": "A modified embedded-atom method (MEAM) interatomic potential for the Fe\u2013C binary system has been developed using previous MEAM potentials of Fe and C. The potential parameters were determined by fitting to experimental information on the dilute heat of solution of carbon, the vacancy\u2013carbon binding energy and its configuration, the location of interstitial carbon atoms and the migration energy of carbon atoms in body-centered cubic (bcc) Fe, and to a first-principles calculation result for the cohesive energy of a hypothetical NaCl-type FeC. The potential reproduces the known physical properties of carbon as an interstitial solute element in bcc Fe and face-centered cubic Fe very well.", "developer": [ "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e" ], "doi": "10.25950/bc256b3a", "domain": "openkim.org", "executables": [], "kim-api-version": "2.2", "maintainer-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1", "model-driver": "MEAM_LAMMPS__MD_249792265679_002", "potential-type": "meam", "publication-year": "2023", "source-citations": [ { "author": "Lee, Byeong-Joo", "doi": "10.1016/j.actamat.2005.09.034", "journal": "Acta materialia", "number": "3", "pages": "701--711", "publisher": "Elsevier", "recordkey": "MO_856956178669_002a", "recordprimary": "recordprimary", "recordtype": "article", "title": "A modified embedded-atom method interatomic potential for the {F}e--{C} system", "volume": "54", "year": "2006" } ], "species": [ "Fe", "C" ], "title": "MEAM Potential for the Fe-C system developed by Lee (2008) v002", "created_on": "2023-05-09 18:57:11.792419" }, "test": "EquilibriumCrystalStructure_AB2_hP3_191_a_c_CFe__TE_367814881802_003", "model": "MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002", "domain": "openkim.org", "test-result-id": "TE_367814881802_003-and-MO_856956178669_002-1753137303-tr", "created_on": "2025-07-21 23:13:37.708438", "dependencies": [] }, "created_on": "2025-07-21 23:13:37.708438", "inserted_on": "2025-07-21 23:22:25.487204", "latest": true } ] Performing energy scan... Pressure: 0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:56:11 -13.563537 0.035244 LBFGSLineSearch: 1 20:56:12 -13.563539 0.033269 LBFGSLineSearch: 2 20:56:13 -13.563572 0.000767 LBFGSLineSearch: 3 20:56:14 -13.563572 0.000001 Minimization converged after 3 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:56:20 -13.550632 0.004314 LBFGSLineSearch: 1 20:56:21 -13.550632 0.004073 LBFGSLineSearch: 2 20:56:22 -13.550633 0.000011 LBFGSLineSearch: 3 20:56:23 -13.550633 0.000000 Minimization converged after 3 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:56:29 -13.536110 0.004841 LBFGSLineSearch: 1 20:56:30 -13.536110 0.004572 LBFGSLineSearch: 2 20:56:31 -13.536110 0.000014 LBFGSLineSearch: 3 20:56:32 -13.536110 0.000000 Minimization converged after 3 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:56:38 -13.519810 0.005433 LBFGSLineSearch: 1 20:56:39 -13.519810 0.005132 LBFGSLineSearch: 2 20:56:40 -13.519811 0.000018 LBFGSLineSearch: 3 20:56:41 -13.519811 0.000000 Minimization converged after 3 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:56:46 -13.501517 0.006098 LBFGSLineSearch: 1 20:56:46 -13.501517 0.005761 LBFGSLineSearch: 2 20:56:47 -13.501518 0.000022 LBFGSLineSearch: 3 20:56:47 -13.501518 0.000000 Minimization converged after 3 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:56:53 -13.480985 0.006844 LBFGSLineSearch: 1 20:56:54 -13.480985 0.006467 LBFGSLineSearch: 2 20:56:55 -13.480986 0.000028 LBFGSLineSearch: 3 20:56:55 -13.480986 0.000000 Minimization converged after 3 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:57:01 -13.457942 0.007681 LBFGSLineSearch: 1 20:57:04 -13.457942 0.007259 LBFGSLineSearch: 2 20:57:06 -13.457944 0.000035 LBFGSLineSearch: 3 20:57:07 -13.457944 0.000000 Minimization converged after 3 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:57:13 -13.432081 0.008621 LBFGSLineSearch: 1 20:57:16 -13.432082 0.008148 LBFGSLineSearch: 2 20:57:17 -13.432083 0.000044 LBFGSLineSearch: 3 20:57:18 -13.432083 0.000000 Minimization converged after 3 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:57:24 -13.403059 0.009675 LBFGSLineSearch: 1 20:57:25 -13.403059 0.009146 LBFGSLineSearch: 2 20:57:27 -13.403061 0.000055 LBFGSLineSearch: 3 20:57:28 -13.403061 0.000000 Minimization converged after 3 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:57:34 -13.370488 0.010858 LBFGSLineSearch: 1 20:57:36 -13.370488 0.010267 LBFGSLineSearch: 2 20:57:37 -13.370491 0.000070 LBFGSLineSearch: 3 20:57:38 -13.370491 0.000000 Minimization converged after 3 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:57:44 -13.333936 0.012185 LBFGSLineSearch: 1 20:57:45 -13.333936 0.011525 LBFGSLineSearch: 2 20:57:45 -13.333940 0.000088 LBFGSLineSearch: 3 20:57:46 -13.333940 0.000000 Minimization converged after 3 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:57:52 -13.292917 0.013674 LBFGSLineSearch: 1 20:57:53 -13.292918 0.012937 LBFGSLineSearch: 2 20:57:53 -13.292923 0.000110 LBFGSLineSearch: 3 20:57:54 -13.292923 0.000000 Minimization converged after 3 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:57:59 -13.246888 0.015345 LBFGSLineSearch: 1 20:58:00 -13.246888 0.014522 LBFGSLineSearch: 2 20:58:01 -13.246895 0.000138 LBFGSLineSearch: 3 20:58:02 -13.246895 0.000000 Minimization converged after 3 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:58:08 -13.195237 0.017219 LBFGSLineSearch: 1 20:58:09 -13.195238 0.016302 LBFGSLineSearch: 2 20:58:10 -13.195245 0.000174 LBFGSLineSearch: 3 20:58:11 -13.195245 0.000000 Minimization converged after 3 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:58:16 -13.137281 0.019322 LBFGSLineSearch: 1 20:58:18 -13.137281 0.018300 LBFGSLineSearch: 2 20:58:20 -13.137291 0.000218 LBFGSLineSearch: 3 20:58:21 -13.137291 0.000000 Minimization converged after 3 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:58:27 -13.072251 0.021680 LBFGSLineSearch: 1 20:58:28 -13.072251 0.020543 LBFGSLineSearch: 2 20:58:29 -13.072264 0.000273 LBFGSLineSearch: 3 20:58:29 -13.072264 0.000000 Minimization converged after 3 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:58:35 -12.999288 0.024326 LBFGSLineSearch: 1 20:58:36 -12.999288 0.023062 LBFGSLineSearch: 2 20:58:36 -12.999304 0.000343 LBFGSLineSearch: 3 20:58:37 -12.999304 0.000000 Minimization converged after 3 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:58:43 -12.917428 0.027292 LBFGSLineSearch: 1 20:58:43 -12.917429 0.025890 LBFGSLineSearch: 2 20:58:44 -12.917448 0.000429 LBFGSLineSearch: 3 20:58:45 -12.917448 0.000000 Minimization converged after 3 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:58:50 -12.825591 0.030619 LBFGSLineSearch: 1 20:58:52 -12.825592 0.029064 LBFGSLineSearch: 2 20:58:52 -12.825617 0.000538 LBFGSLineSearch: 3 20:58:53 -12.825617 0.000000 Minimization converged after 3 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:58:58 -12.722569 0.034350 LBFGSLineSearch: 1 20:58:59 -12.722570 0.032630 LBFGSLineSearch: 2 20:59:01 -12.722601 0.000673 LBFGSLineSearch: 3 20:59:01 -12.722601 0.000001 Minimization converged after 3 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:59:07 -12.607006 0.038532 LBFGSLineSearch: 1 20:59:08 -12.607008 0.036633 LBFGSLineSearch: 2 20:59:09 -12.607046 0.000841 LBFGSLineSearch: 3 20:59:11 -12.607046 0.000001 Minimization converged after 3 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:59:16 -12.477386 0.043221 LBFGSLineSearch: 1 20:59:16 -12.477388 0.041129 LBFGSLineSearch: 2 20:59:17 -12.477437 0.001050 LBFGSLineSearch: 3 20:59:19 -12.477437 0.000001 Minimization converged after 3 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:59:26 -12.332012 0.048476 LBFGSLineSearch: 1 20:59:27 -12.332015 0.046178 LBFGSLineSearch: 2 20:59:28 -12.332076 0.001309 LBFGSLineSearch: 3 20:59:28 -12.332076 0.000002 Minimization converged after 3 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:59:35 -12.168985 0.054365 LBFGSLineSearch: 1 20:59:36 -12.168988 0.051850 LBFGSLineSearch: 2 20:59:37 -12.169064 0.001632 LBFGSLineSearch: 3 20:59:37 -12.169064 0.000002 Minimization converged after 3 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:59:44 -11.986180 0.060964 LBFGSLineSearch: 1 20:59:45 -11.986184 0.058221 LBFGSLineSearch: 2 20:59:47 -11.986280 0.002031 LBFGSLineSearch: 3 20:59:48 -11.986280 0.000003 Minimization converged after 3 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 20:59:54 -11.781222 0.068356 LBFGSLineSearch: 1 20:59:55 -11.781228 0.065379 LBFGSLineSearch: 2 20:59:56 -11.781347 0.002523 LBFGSLineSearch: 3 20:59:57 -11.781347 0.000005 Minimization converged after 3 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:00:02 -11.551458 0.076634 LBFGSLineSearch: 1 21:00:04 -11.551464 0.073422 LBFGSLineSearch: 2 21:00:05 -11.551613 0.003130 LBFGSLineSearch: 3 21:00:06 -11.551613 0.000006 Minimization converged after 3 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:00:11 -11.293921 0.085904 LBFGSLineSearch: 1 21:00:12 -11.293929 0.082462 LBFGSLineSearch: 2 21:00:14 -11.294115 0.003875 LBFGSLineSearch: 3 21:00:16 -11.294115 0.000009 Minimization converged after 3 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:00:23 -11.005301 0.096280 LBFGSLineSearch: 1 21:00:25 -11.005312 0.092624 LBFGSLineSearch: 2 21:00:26 -11.005544 0.004790 LBFGSLineSearch: 3 21:00:27 -11.005544 0.001842 LBFGSLineSearch: 4 21:00:28 -11.005544 0.000000 Minimization converged after 4 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:00:35 -10.681905 0.107880 LBFGSLineSearch: 1 21:00:37 -10.681918 0.104053 LBFGSLineSearch: 2 21:00:39 -10.682207 0.005903 LBFGSLineSearch: 3 21:00:40 -10.682207 0.000839 LBFGSLineSearch: 4 21:00:42 -10.682207 0.000000 Minimization converged after 4 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:00:49 -10.319611 0.120865 LBFGSLineSearch: 1 21:00:50 -10.319628 0.116906 LBFGSLineSearch: 2 21:00:50 -10.319987 0.007257 LBFGSLineSearch: 3 21:00:51 -10.319987 0.000047 LBFGSLineSearch: 4 21:00:52 -10.319987 0.000000 Minimization converged after 4 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:00:57 -9.913829 0.135386 LBFGSLineSearch: 1 21:00:58 -9.913851 0.131368 LBFGSLineSearch: 2 21:00:58 -9.914296 0.008904 LBFGSLineSearch: 3 21:00:59 -9.914296 0.000063 LBFGSLineSearch: 4 21:01:00 -9.914296 0.000000 Minimization converged after 4 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:01:05 -9.459445 0.151617 LBFGSLineSearch: 1 21:01:05 -9.459472 0.147647 LBFGSLineSearch: 2 21:01:05 -9.460024 0.010882 LBFGSLineSearch: 3 21:01:06 -9.460024 0.000084 LBFGSLineSearch: 4 21:01:06 -9.460024 0.000000 Minimization converged after 4 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:01:10 -8.950768 0.169752 LBFGSLineSearch: 1 21:01:11 -8.950803 0.165981 LBFGSLineSearch: 2 21:01:11 -8.951436 0.034499 LBFGSLineSearch: 3 21:01:11 -8.951464 0.004045 LBFGSLineSearch: 4 21:01:12 -8.951464 0.001706 LBFGSLineSearch: 5 21:01:12 -8.951464 0.000001 Minimization converged after 5 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:01:17 -8.381244 0.190073 LBFGSLineSearch: 1 21:01:17 -8.381286 0.180989 LBFGSLineSearch: 2 21:01:18 -8.381664 0.013843 LBFGSLineSearch: 3 21:01:18 -8.381669 0.001282 LBFGSLineSearch: 4 21:01:18 -8.381669 0.000012 LBFGSLineSearch: 5 21:01:18 -8.381669 0.000000 Minimization converged after 5 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:01:24 -7.742600 0.213023 LBFGSLineSearch: 1 21:01:25 -7.742654 0.205273 LBFGSLineSearch: 2 21:01:26 -7.743197 0.035503 LBFGSLineSearch: 3 21:01:27 -7.743236 0.003928 LBFGSLineSearch: 4 21:01:27 -7.743236 0.000101 LBFGSLineSearch: 5 21:01:28 -7.743236 0.000000 Minimization converged after 5 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:01:32 -7.027383 0.238618 LBFGSLineSearch: 1 21:01:33 -7.027452 0.233069 LBFGSLineSearch: 2 21:01:33 -7.028229 0.073675 LBFGSLineSearch: 3 21:01:34 -7.028378 0.008510 LBFGSLineSearch: 4 21:01:34 -7.028380 0.000398 LBFGSLineSearch: 5 21:01:34 -7.028380 0.000155 LBFGSLineSearch: 6 21:01:35 -7.028380 0.000000 Minimization converged after 6 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:01:41 -6.227195 0.267062 LBFGSLineSearch: 1 21:01:42 -6.227283 0.264760 LBFGSLineSearch: 2 21:01:43 -6.228808 0.072098 LBFGSLineSearch: 3 21:01:43 -6.228810 0.000513 LBFGSLineSearch: 4 21:01:43 -6.228810 0.000007 Minimization converged after 4 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:01:48 -5.333288 0.298506 LBFGSLineSearch: 1 21:01:48 -5.333400 0.300388 LBFGSLineSearch: 2 21:01:50 -5.335768 0.081867 LBFGSLineSearch: 3 21:01:50 -5.335770 0.001417 LBFGSLineSearch: 4 21:01:51 -5.335770 0.000003 Minimization converged after 4 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:01:57 -4.336232 0.333178 LBFGSLineSearch: 1 21:01:58 -4.336372 0.339476 LBFGSLineSearch: 2 21:02:00 -4.339401 0.066469 LBFGSLineSearch: 3 21:02:01 -4.339405 0.002292 LBFGSLineSearch: 4 21:02:03 -4.339405 0.000016 LBFGSLineSearch: 5 21:02:03 -4.339405 0.000000 Minimization converged after 5 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:02:10 -3.224473 0.371644 LBFGSLineSearch: 1 21:02:11 -3.224649 0.382295 LBFGSLineSearch: 2 21:02:14 -3.228029 0.058747 LBFGSLineSearch: 3 21:02:14 -3.228034 0.002778 LBFGSLineSearch: 4 21:02:16 -3.228034 0.000016 LBFGSLineSearch: 5 21:02:17 -3.228034 0.000000 Minimization converged after 5 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:02:22 -1.984389 0.414548 LBFGSLineSearch: 1 21:02:22 -1.984611 0.430242 LBFGSLineSearch: 2 21:02:23 -1.988349 0.055004 LBFGSLineSearch: 3 21:02:25 -1.988352 0.002057 LBFGSLineSearch: 4 21:02:25 -1.988352 0.000009 Minimization converged after 4 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:02:31 -0.601153 0.462398 LBFGSLineSearch: 1 21:02:31 -0.601434 0.484746 LBFGSLineSearch: 2 21:02:32 -0.604832 0.207075 LBFGSLineSearch: 3 21:02:32 -0.605704 0.030532 LBFGSLineSearch: 4 21:02:32 -0.605705 0.000627 LBFGSLineSearch: 5 21:02:33 -0.605705 0.000000 Minimization converged after 5 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:02:38 0.941270 0.515658 LBFGSLineSearch: 1 21:02:40 0.940914 0.547147 LBFGSLineSearch: 2 21:02:41 0.936752 0.211343 LBFGSLineSearch: 3 21:02:42 0.935853 0.031851 LBFGSLineSearch: 4 21:02:42 0.935853 0.000506 LBFGSLineSearch: 5 21:02:42 0.935853 0.000000 Minimization converged after 5 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:02:47 2.660199 0.574782 LBFGSLineSearch: 1 21:02:48 2.659749 0.618672 LBFGSLineSearch: 2 21:02:48 2.654616 0.220971 LBFGSLineSearch: 3 21:02:49 2.653667 0.034510 LBFGSLineSearch: 4 21:02:49 2.653666 0.000582 LBFGSLineSearch: 5 21:02:49 2.653666 0.000000 Minimization converged after 5 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:02:55 4.574624 0.640319 LBFGSLineSearch: 1 21:02:56 4.574053 0.700214 LBFGSLineSearch: 2 21:02:57 4.567744 0.228371 LBFGSLineSearch: 3 21:02:57 4.566768 0.036820 LBFGSLineSearch: 4 21:02:57 4.566767 0.000662 LBFGSLineSearch: 5 21:02:59 4.566767 0.000000 Minimization converged after 5 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:03:05 6.705475 0.712903 LBFGSLineSearch: 1 21:03:06 6.704749 0.793335 LBFGSLineSearch: 2 21:03:08 6.697026 0.232250 LBFGSLineSearch: 3 21:03:09 6.696058 0.038588 LBFGSLineSearch: 4 21:03:11 6.696057 0.000743 LBFGSLineSearch: 5 21:03:12 6.696057 0.000000 Minimization converged after 5 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:03:18 9.075713 0.793219 LBFGSLineSearch: 1 21:03:19 9.074789 0.899914 LBFGSLineSearch: 2 21:03:19 9.065378 0.231396 LBFGSLineSearch: 3 21:03:20 9.064459 0.039589 LBFGSLineSearch: 4 21:03:20 9.064458 0.000820 LBFGSLineSearch: 5 21:03:21 9.064458 0.000001 Minimization converged after 5 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:03:26 11.710495 0.882013 LBFGSLineSearch: 1 21:03:27 11.709316 1.022236 LBFGSLineSearch: 2 21:03:28 11.697910 0.224344 LBFGSLineSearch: 3 21:03:31 11.697089 0.039551 LBFGSLineSearch: 4 21:03:31 11.697088 0.000891 LBFGSLineSearch: 5 21:03:33 11.697088 0.000001 Minimization converged after 5 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:03:39 14.637355 0.980090 LBFGSLineSearch: 1 21:03:39 14.635845 1.163128 LBFGSLineSearch: 2 21:03:39 14.622108 0.209468 LBFGSLineSearch: 3 21:03:40 14.621434 0.038132 LBFGSLineSearch: 4 21:03:40 14.621433 0.000948 LBFGSLineSearch: 5 21:03:41 14.621433 0.000001 Minimization converged after 5 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:03:46 17.886390 1.088320 LBFGSLineSearch: 1 21:03:47 17.884451 1.326158 LBFGSLineSearch: 2 21:03:47 17.868029 0.185113 LBFGSLineSearch: 3 21:03:48 17.867543 0.034876 LBFGSLineSearch: 4 21:03:48 17.867542 0.000977 LBFGSLineSearch: 5 21:03:49 17.867542 0.000001 Minimization converged after 5 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:03:55 21.490470 1.207643 LBFGSLineSearch: 1 21:03:56 21.487967 1.515873 LBFGSLineSearch: 2 21:03:56 21.468505 0.149813 LBFGSLineSearch: 3 21:03:57 21.468226 0.029130 LBFGSLineSearch: 4 21:03:58 21.468226 0.000940 LBFGSLineSearch: 5 21:04:00 21.468226 0.000001 Minimization converged after 5 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:04:06 25.485443 1.339073 LBFGSLineSearch: 1 21:04:07 25.482194 1.738003 LBFGSLineSearch: 2 21:04:08 25.459365 0.103154 LBFGSLineSearch: 3 21:04:10 25.459269 0.019895 LBFGSLineSearch: 4 21:04:10 25.459269 0.000733 LBFGSLineSearch: 5 21:04:11 25.459269 0.000002 Minimization converged after 5 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:04:16 29.910363 1.483699 LBFGSLineSearch: 1 21:04:17 29.906118 1.999239 LBFGSLineSearch: 2 21:04:17 29.879654 0.047221 LBFGSLineSearch: 3 21:04:17 29.879652 0.005565 LBFGSLineSearch: 4 21:04:19 29.879652 0.000020 LBFGSLineSearch: 5 21:04:21 29.879652 0.000000 Minimization converged after 5 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:04:26 34.807722 1.642690 LBFGSLineSearch: 1 21:04:29 34.802126 2.305027 LBFGSLineSearch: 2 21:04:30 34.771858 0.060655 LBFGSLineSearch: 3 21:04:31 34.771783 0.016214 LBFGSLineSearch: 4 21:04:32 34.771783 0.001728 LBFGSLineSearch: 5 21:04:33 34.771783 0.000003 Minimization converged after 5 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:04:39 40.223677 1.817300 LBFGSLineSearch: 1 21:04:41 40.216231 2.647970 LBFGSLineSearch: 2 21:04:42 40.182072 0.133102 LBFGSLineSearch: 3 21:04:44 40.181722 0.046186 LBFGSLineSearch: 4 21:04:45 40.181721 0.007658 LBFGSLineSearch: 5 21:04:46 40.181721 0.000010 LBFGSLineSearch: 6 21:04:47 40.181721 0.000000 Minimization converged after 6 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:04:53 46.208278 2.008852 LBFGSLineSearch: 1 21:04:54 46.198273 2.939398 LBFGSLineSearch: 2 21:04:55 46.160020 0.213689 LBFGSLineSearch: 3 21:04:56 46.159387 0.040066 LBFGSLineSearch: 4 21:04:57 46.159386 0.015756 LBFGSLineSearch: 5 21:04:57 46.159386 0.001659 LBFGSLineSearch: 6 21:04:58 46.159386 0.000001 Minimization converged after 6 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:05:04 52.815630 2.218748 LBFGSLineSearch: 1 21:05:04 51.372787 15.496906 LBFGSLineSearch: 2 21:05:05 51.236377 14.565158 LBFGSLineSearch: 3 21:05:07 39.801845 8.000470 LBFGSLineSearch: 4 21:05:07 38.549135 5.435450 LBFGSLineSearch: 5 21:05:09 38.044795 0.234306 LBFGSLineSearch: 6 21:05:10 38.043065 0.043448 LBFGSLineSearch: 7 21:05:10 38.043030 0.005715 LBFGSLineSearch: 8 21:05:11 38.043030 0.000004 Minimization converged after 8 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:05:17 43.116738 1.691240 LBFGSLineSearch: 1 21:05:18 43.048204 0.439848 LBFGSLineSearch: 2 21:05:19 43.046010 0.156707 LBFGSLineSearch: 3 21:05:19 43.045455 0.055961 LBFGSLineSearch: 4 21:05:19 43.045382 0.009709 LBFGSLineSearch: 5 21:05:20 43.045380 0.000906 LBFGSLineSearch: 6 21:05:20 43.045380 0.000032 LBFGSLineSearch: 7 21:05:21 43.045380 0.000001 Minimization converged after 7 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:05:26 48.583354 1.845991 LBFGSLineSearch: 1 21:05:28 48.505788 0.378422 LBFGSLineSearch: 2 21:05:29 48.504157 0.154969 LBFGSLineSearch: 3 21:05:29 48.503598 0.023182 LBFGSLineSearch: 4 21:05:29 48.503589 0.002746 LBFGSLineSearch: 5 21:05:30 48.503589 0.000069 LBFGSLineSearch: 6 21:05:31 48.503589 0.000001 Minimization converged after 6 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:05:38 54.544216 2.013543 LBFGSLineSearch: 1 21:05:39 54.457135 0.294165 LBFGSLineSearch: 2 21:05:40 54.455178 0.006671 LBFGSLineSearch: 3 21:05:42 54.455177 0.000102 LBFGSLineSearch: 4 21:05:43 54.455177 0.000000 Minimization converged after 4 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:05:50 61.039649 2.194824 LBFGSLineSearch: 1 21:05:50 60.942799 0.314369 LBFGSLineSearch: 2 21:05:51 60.940841 0.149735 LBFGSLineSearch: 3 21:05:52 60.940404 0.027282 LBFGSLineSearch: 4 21:05:52 60.940395 0.002269 LBFGSLineSearch: 5 21:05:54 60.940395 0.000101 LBFGSLineSearch: 6 21:05:56 60.940395 0.000002 Minimization converged after 6 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:06:03 68.112883 2.390829 LBFGSLineSearch: 1 21:06:03 68.006354 0.510200 LBFGSLineSearch: 2 21:06:03 68.002773 0.146140 LBFGSLineSearch: 3 21:06:03 68.002422 0.055042 LBFGSLineSearch: 4 21:06:04 68.002388 0.003093 LBFGSLineSearch: 5 21:06:04 68.002388 0.000273 LBFGSLineSearch: 6 21:06:05 68.002388 0.000004 Minimization converged after 6 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:06:11 75.810225 2.602612 LBFGSLineSearch: 1 21:06:11 75.694610 0.750595 LBFGSLineSearch: 2 21:06:12 75.687701 0.141818 LBFGSLineSearch: 3 21:06:12 75.687411 0.057121 LBFGSLineSearch: 4 21:06:13 75.687373 0.001214 LBFGSLineSearch: 5 21:06:14 75.687373 0.000073 LBFGSLineSearch: 6 21:06:16 75.687373 0.000000 Minimization converged after 6 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:06:21 84.181247 2.831291 LBFGSLineSearch: 1 21:06:22 84.057840 1.043317 LBFGSLineSearch: 2 21:06:23 84.045099 0.136702 LBFGSLineSearch: 3 21:06:24 84.044858 0.050943 LBFGSLineSearch: 4 21:06:24 84.044827 0.000251 LBFGSLineSearch: 5 21:06:25 84.044827 0.000000 Minimization converged after 5 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:06:30 93.278978 3.078051 LBFGSLineSearch: 1 21:06:31 93.150035 1.397282 LBFGSLineSearch: 2 21:06:32 93.127895 0.130716 LBFGSLineSearch: 3 21:06:32 93.127697 0.042491 LBFGSLineSearch: 4 21:06:32 93.127676 0.000054 LBFGSLineSearch: 5 21:06:32 93.127676 0.000000 Minimization converged after 5 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:06:37 103.160106 3.344143 LBFGSLineSearch: 1 21:06:38 102.994544 0.387721 LBFGSLineSearch: 2 21:06:38 102.992664 0.106378 LBFGSLineSearch: 3 21:06:38 102.992493 0.000482 LBFGSLineSearch: 4 21:06:38 102.992493 0.000002 Minimization converged after 4 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:06:43 113.885182 3.630898 LBFGSLineSearch: 1 21:06:44 113.701787 0.406244 LBFGSLineSearch: 2 21:06:44 113.699836 0.093683 LBFGSLineSearch: 3 21:06:45 113.699710 0.000393 LBFGSLineSearch: 4 21:06:45 113.699710 0.000002 Minimization converged after 4 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:06:50 125.518835 3.939710 LBFGSLineSearch: 1 21:06:50 125.315935 0.426077 LBFGSLineSearch: 2 21:06:51 125.313913 0.079220 LBFGSLineSearch: 3 21:06:51 125.313828 0.000307 LBFGSLineSearch: 4 21:06:53 125.313828 0.000001 Minimization converged after 4 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:06:58 138.129999 4.272058 LBFGSLineSearch: 1 21:06:59 137.905779 0.447306 LBFGSLineSearch: 2 21:06:59 137.903690 0.062843 LBFGSLineSearch: 3 21:07:00 137.903639 0.000224 LBFGSLineSearch: 4 21:07:01 137.903639 0.000001 Minimization converged after 4 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:07:06 151.792133 4.629499 LBFGSLineSearch: 1 21:07:07 151.544631 0.470003 LBFGSLineSearch: 2 21:07:08 151.542477 0.044402 LBFGSLineSearch: 3 21:07:08 151.542452 0.000143 LBFGSLineSearch: 4 21:07:09 151.542452 0.000000 Minimization converged after 4 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:07:15 166.583459 5.013669 LBFGSLineSearch: 1 21:07:16 166.310553 0.494246 LBFGSLineSearch: 2 21:07:17 166.308338 0.023739 LBFGSLineSearch: 3 21:07:17 166.308332 0.000066 LBFGSLineSearch: 4 21:07:18 166.308332 0.000000 Minimization converged after 4 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:07:23 182.587204 5.426291 LBFGSLineSearch: 1 21:07:24 182.286549 0.466246 LBFGSLineSearch: 2 21:07:24 182.284329 0.001211 LBFGSLineSearch: 3 21:07:24 182.284329 0.000002 Minimization converged after 3 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:07:31 199.891838 5.869171 LBFGSLineSearch: 1 21:07:32 199.560992 0.485838 LBFGSLineSearch: 2 21:07:34 199.558737 0.024344 LBFGSLineSearch: 3 21:07:35 199.558731 0.000082 LBFGSLineSearch: 4 21:07:36 199.558731 0.000000 Minimization converged after 4 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:07:42 218.591326 6.344198 LBFGSLineSearch: 1 21:07:44 218.227613 0.506427 LBFGSLineSearch: 2 21:07:44 218.225334 0.052627 LBFGSLineSearch: 3 21:07:45 218.225307 0.000164 LBFGSLineSearch: 4 21:07:47 218.225307 0.000001 Minimization converged after 4 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:07:52 238.785382 6.853358 LBFGSLineSearch: 1 21:07:53 238.385913 0.528034 LBFGSLineSearch: 2 21:07:53 238.383622 0.083818 LBFGSLineSearch: 3 21:07:55 238.383558 0.000244 LBFGSLineSearch: 4 21:07:56 238.383558 0.000001 Minimization converged after 4 steps. Pressure: 3250.9973544308687 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:08:01 260.579716 7.398719 LBFGSLineSearch: 1 21:08:01 260.141378 0.550678 LBFGSLineSearch: 2 21:08:02 260.139090 0.118098 LBFGSLineSearch: 3 21:08:03 260.138969 0.000322 LBFGSLineSearch: 4 21:08:03 260.138969 0.000001 Minimization converged after 4 steps. Pressure: 3649.1211495028265 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:08:08 284.086294 7.982442 LBFGSLineSearch: 1 21:08:08 283.605734 0.574376 LBFGSLineSearch: 2 21:08:08 283.603467 0.155659 LBFGSLineSearch: 3 21:08:09 283.603266 0.000398 LBFGSLineSearch: 4 21:08:10 283.603266 0.000002 Minimization converged after 4 steps. Pressure: 4095.9999999999973 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:08:15 309.423589 8.606774 Failed to get energy or crystal structure at pressure 4095.9999999999973 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:08:16 -13.669270 0.000001 Minimization converged after 0 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:08:21 -13.775003 0.035245 LBFGSLineSearch: 1 21:08:22 -13.775004 0.059493 LBFGSLineSearch: 2 21:08:23 -13.775037 0.044218 LBFGSLineSearch: 3 21:08:24 -13.775038 0.001360 LBFGSLineSearch: 4 21:08:24 -13.775038 0.000000 Minimization converged after 4 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:08:30 -13.880840 0.035268 LBFGSLineSearch: 1 21:08:32 -13.880842 0.033203 LBFGSLineSearch: 2 21:08:33 -13.880875 0.000798 LBFGSLineSearch: 3 21:08:33 -13.880875 0.000000 Minimization converged after 3 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:08:39 -13.986748 0.035291 LBFGSLineSearch: 1 21:08:41 -13.986750 0.033179 LBFGSLineSearch: 2 21:08:41 -13.986783 0.000843 LBFGSLineSearch: 3 21:08:42 -13.986783 0.000000 Minimization converged after 3 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:08:49 -14.092727 0.035315 LBFGSLineSearch: 1 21:08:49 -14.092728 0.033227 LBFGSLineSearch: 2 21:08:51 -14.092762 0.000753 LBFGSLineSearch: 3 21:08:52 -14.092762 0.000000 Minimization converged after 3 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:08:59 -14.198777 0.035338 LBFGSLineSearch: 1 21:08:59 -14.198778 0.030431 LBFGSLineSearch: 2 21:08:59 -14.198812 0.006051 LBFGSLineSearch: 3 21:08:59 -14.198813 0.000001 Minimization converged after 3 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:09:05 -14.304898 0.035363 LBFGSLineSearch: 1 21:09:06 -14.304900 0.027365 LBFGSLineSearch: 2 21:09:07 -14.304934 0.011956 LBFGSLineSearch: 3 21:09:08 -14.304934 0.000002 Minimization converged after 3 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:09:13 -14.411091 0.035388 LBFGSLineSearch: 1 21:09:14 -14.411093 0.053833 LBFGSLineSearch: 2 21:09:15 -14.411127 0.037997 LBFGSLineSearch: 3 21:09:15 -14.411127 0.001924 LBFGSLineSearch: 4 21:09:17 -14.411127 0.000000 Minimization converged after 4 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:09:21 -14.517356 0.035410 LBFGSLineSearch: 1 21:09:23 -14.517364 0.019983 LBFGSLineSearch: 2 21:09:24 -14.517383 0.020001 LBFGSLineSearch: 3 21:09:26 -14.517392 0.006153 LBFGSLineSearch: 4 21:09:26 -14.517392 0.007474 LBFGSLineSearch: 5 21:09:27 -14.517393 0.000013 LBFGSLineSearch: 6 21:09:28 -14.517393 0.000000 Minimization converged after 6 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:09:33 -14.623694 0.035434 LBFGSLineSearch: 1 21:09:33 -14.623756 0.019192 LBFGSLineSearch: 2 21:09:34 -14.623769 0.011999 LBFGSLineSearch: 3 21:09:35 -14.623777 0.012208 LBFGSLineSearch: 4 21:09:37 -14.623856 0.001167 LBFGSLineSearch: 5 21:09:39 -14.623857 0.000037 LBFGSLineSearch: 6 21:09:40 -14.623857 0.000000 Minimization converged after 6 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:09:46 -14.730814 0.035653 LBFGSLineSearch: 1 21:09:47 -14.730955 0.031329 LBFGSLineSearch: 2 21:09:48 -14.731246 0.046305 LBFGSLineSearch: 3 21:09:50 -14.731518 0.030597 LBFGSLineSearch: 4 21:09:52 -14.731609 0.002506 LBFGSLineSearch: 5 21:09:54 -14.731609 0.000147 LBFGSLineSearch: 6 21:09:56 -14.731609 0.000009 Minimization converged after 6 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:10:02 -14.840233 0.036200 LBFGSLineSearch: 1 21:10:05 -14.840380 0.032633 LBFGSLineSearch: 2 21:10:07 -14.840641 0.064207 LBFGSLineSearch: 3 21:10:09 -14.841322 0.002909 LBFGSLineSearch: 4 21:10:11 -14.841323 0.000239 LBFGSLineSearch: 5 21:10:12 -14.841323 0.000010 LBFGSLineSearch: 6 21:10:14 -14.841323 0.000000 Minimization converged after 6 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:10:19 -14.952298 0.036992 LBFGSLineSearch: 1 21:10:21 -14.952455 0.034363 LBFGSLineSearch: 2 21:10:23 -14.952668 0.069889 LBFGSLineSearch: 3 21:10:24 -14.953886 0.021645 LBFGSLineSearch: 4 21:10:24 -14.954277 0.004689 LBFGSLineSearch: 5 21:10:24 -14.954343 0.002205 LBFGSLineSearch: 6 21:10:25 -14.954356 0.000418 LBFGSLineSearch: 7 21:10:25 -14.954357 0.000063 LBFGSLineSearch: 8 21:10:25 -14.954357 0.000005 Minimization converged after 8 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:10:30 -15.070876 0.038843 LBFGSLineSearch: 1 21:10:30 -15.071053 0.037915 LBFGSLineSearch: 2 21:10:32 -15.071231 0.070380 LBFGSLineSearch: 3 21:10:33 -15.085781 0.017120 LBFGSLineSearch: 4 21:10:33 -15.085782 0.017035 LBFGSLineSearch: 5 21:10:33 -15.085798 0.001566 LBFGSLineSearch: 6 21:10:33 -15.085798 0.000002 Minimization converged after 6 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:10:39 -15.214617 0.042940 LBFGSLineSearch: 1 21:10:39 -15.214743 0.019298 LBFGSLineSearch: 2 21:10:40 -15.214748 0.008340 LBFGSLineSearch: 3 21:10:41 -15.214750 0.001007 LBFGSLineSearch: 4 21:10:41 -15.214750 0.000134 LBFGSLineSearch: 5 21:10:42 -15.214750 0.000011 LBFGSLineSearch: 6 21:10:43 -15.214750 0.000000 Minimization converged after 6 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:10:48 -15.343833 0.043028 LBFGSLineSearch: 1 21:10:50 -15.343946 0.027401 LBFGSLineSearch: 2 21:10:52 -15.343959 0.003544 LBFGSLineSearch: 3 21:10:53 -15.343960 0.000363 LBFGSLineSearch: 4 21:10:54 -15.343960 0.000153 LBFGSLineSearch: 5 21:10:54 -15.343960 0.000000 Minimization converged after 5 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:11:00 -15.473297 0.043112 LBFGSLineSearch: 1 21:11:00 -15.473400 0.033145 LBFGSLineSearch: 2 21:11:01 -15.473420 0.004103 LBFGSLineSearch: 3 21:11:01 -15.473421 0.000229 LBFGSLineSearch: 4 21:11:02 -15.473421 0.000002 Minimization converged after 4 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:11:07 -15.603005 0.043196 LBFGSLineSearch: 1 21:11:08 -15.603101 0.037575 LBFGSLineSearch: 2 21:11:09 -15.603127 0.004052 LBFGSLineSearch: 3 21:11:09 -15.603128 0.000153 LBFGSLineSearch: 4 21:11:09 -15.603128 0.000001 Minimization converged after 4 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:11:14 -15.732957 0.043276 LBFGSLineSearch: 1 21:11:15 -15.733047 0.041177 LBFGSLineSearch: 2 21:11:16 -15.733079 0.003838 LBFGSLineSearch: 3 21:11:16 -15.733079 0.000112 LBFGSLineSearch: 4 21:11:17 -15.733079 0.000000 Minimization converged after 4 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:11:23 -15.863152 0.043357 LBFGSLineSearch: 1 21:11:23 -15.863237 0.044202 LBFGSLineSearch: 2 21:11:24 -15.863274 0.003592 LBFGSLineSearch: 3 21:11:24 -15.863274 0.000087 LBFGSLineSearch: 4 21:11:24 -15.863274 0.000000 Minimization converged after 4 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:11:30 -15.993591 0.043439 LBFGSLineSearch: 1 21:11:30 -15.993672 0.046809 LBFGSLineSearch: 2 21:11:30 -15.993713 0.003353 LBFGSLineSearch: 3 21:11:30 -15.993713 0.000071 LBFGSLineSearch: 4 21:11:30 -15.993713 0.000000 Minimization converged after 4 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:11:35 -16.124274 0.043520 LBFGSLineSearch: 1 21:11:37 -16.124352 0.049097 LBFGSLineSearch: 2 21:11:38 -16.124397 0.003134 LBFGSLineSearch: 3 21:11:38 -16.124397 0.000060 LBFGSLineSearch: 4 21:11:39 -16.124397 0.000000 Minimization converged after 4 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:11:44 -16.255203 0.043602 LBFGSLineSearch: 1 21:11:46 -16.255263 0.033029 LBFGSLineSearch: 2 21:11:47 -16.255315 0.023926 LBFGSLineSearch: 3 21:11:48 -16.255326 0.007089 LBFGSLineSearch: 4 21:11:49 -16.255327 0.000741 LBFGSLineSearch: 5 21:11:50 -16.255327 0.000010 Minimization converged after 5 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:11:55 -16.386380 0.043694 LBFGSLineSearch: 1 21:11:56 -16.386439 0.033203 LBFGSLineSearch: 2 21:11:56 -16.386492 0.024427 LBFGSLineSearch: 3 21:11:57 -16.386504 0.006158 LBFGSLineSearch: 4 21:11:57 -16.386504 0.000621 LBFGSLineSearch: 5 21:11:58 -16.386504 0.000007 Minimization converged after 5 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:12:03 -16.517806 0.043774 LBFGSLineSearch: 1 21:12:05 -16.517864 0.033388 LBFGSLineSearch: 2 21:12:05 -16.517919 0.024914 LBFGSLineSearch: 3 21:12:07 -16.517931 0.005279 LBFGSLineSearch: 4 21:12:08 -16.517931 0.000505 LBFGSLineSearch: 5 21:12:09 -16.517931 0.000005 Minimization converged after 5 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:12:14 -16.649483 0.043855 LBFGSLineSearch: 1 21:12:14 -16.649540 0.033574 LBFGSLineSearch: 2 21:12:14 -16.649596 0.025394 LBFGSLineSearch: 3 21:12:14 -16.649609 0.004476 LBFGSLineSearch: 4 21:12:15 -16.649609 0.000400 LBFGSLineSearch: 5 21:12:15 -16.649609 0.000003 Minimization converged after 5 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:12:20 -16.781414 0.043938 LBFGSLineSearch: 1 21:12:21 -16.781471 0.033761 LBFGSLineSearch: 2 21:12:22 -16.781528 0.025872 LBFGSLineSearch: 3 21:12:23 -16.781541 0.003756 LBFGSLineSearch: 4 21:12:23 -16.781541 0.000310 LBFGSLineSearch: 5 21:12:24 -16.781541 0.000002 Minimization converged after 5 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:12:29 -16.913601 0.044022 LBFGSLineSearch: 1 21:12:30 -16.913657 0.033950 LBFGSLineSearch: 2 21:12:30 -16.913716 0.026354 LBFGSLineSearch: 3 21:12:30 -16.913730 0.003123 LBFGSLineSearch: 4 21:12:30 -16.913730 0.000236 LBFGSLineSearch: 5 21:12:31 -16.913730 0.000001 Minimization converged after 5 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:12:35 -17.046047 0.044107 LBFGSLineSearch: 1 21:12:36 -17.046103 0.034141 LBFGSLineSearch: 2 21:12:36 -17.046163 0.026840 LBFGSLineSearch: 3 21:12:37 -17.046177 0.002575 LBFGSLineSearch: 4 21:12:38 -17.046177 0.000039 LBFGSLineSearch: 5 21:12:38 -17.046177 0.000001 Minimization converged after 5 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:12:43 -17.178756 0.044193 LBFGSLineSearch: 1 21:12:43 -17.178811 0.034334 LBFGSLineSearch: 2 21:12:44 -17.178872 0.027335 LBFGSLineSearch: 3 21:12:45 -17.178887 0.002108 LBFGSLineSearch: 4 21:12:46 -17.178887 0.000632 LBFGSLineSearch: 5 21:12:47 -17.178887 0.000000 Minimization converged after 5 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:12:52 -17.311729 0.044281 LBFGSLineSearch: 1 21:12:52 -17.311783 0.034529 LBFGSLineSearch: 2 21:12:52 -17.311847 0.027838 LBFGSLineSearch: 3 21:12:53 -17.311862 0.001713 LBFGSLineSearch: 4 21:12:54 -17.311862 0.000012 LBFGSLineSearch: 5 21:12:55 -17.311862 0.000000 Minimization converged after 5 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:13:01 -17.444971 0.044370 LBFGSLineSearch: 1 21:13:02 -17.445025 0.034727 LBFGSLineSearch: 2 21:13:04 -17.445090 0.028355 LBFGSLineSearch: 3 21:13:05 -17.445106 0.001385 LBFGSLineSearch: 4 21:13:06 -17.445106 0.000008 Minimization converged after 4 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:13:12 -17.578485 0.044456 LBFGSLineSearch: 1 21:13:13 -17.578538 0.036656 LBFGSLineSearch: 2 21:13:15 -17.578604 0.028878 LBFGSLineSearch: 3 21:13:16 -17.578621 0.001115 LBFGSLineSearch: 4 21:13:18 -17.578621 0.000005 Minimization converged after 4 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:13:23 -17.712274 0.044547 LBFGSLineSearch: 1 21:13:24 -17.712326 0.039464 LBFGSLineSearch: 2 21:13:25 -17.712394 0.029420 LBFGSLineSearch: 3 21:13:26 -17.712412 0.000898 LBFGSLineSearch: 4 21:13:27 -17.712412 0.000004 Minimization converged after 4 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:13:32 -17.846342 0.044640 LBFGSLineSearch: 1 21:13:32 -17.846394 0.042245 LBFGSLineSearch: 2 21:13:32 -17.846464 0.029974 LBFGSLineSearch: 3 21:13:33 -17.846482 0.000726 LBFGSLineSearch: 4 21:13:34 -17.846482 0.000003 Minimization converged after 4 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:13:40 -17.980694 0.044734 LBFGSLineSearch: 1 21:13:40 -17.980745 0.045001 LBFGSLineSearch: 2 21:13:41 -17.980817 0.030544 LBFGSLineSearch: 3 21:13:41 -17.980836 0.000593 LBFGSLineSearch: 4 21:13:42 -17.980836 0.000003 Minimization converged after 4 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:13:47 -18.115333 0.044830 LBFGSLineSearch: 1 21:13:47 -18.115383 0.047735 LBFGSLineSearch: 2 21:13:48 -18.115457 0.031127 LBFGSLineSearch: 3 21:13:49 -18.115477 0.000494 LBFGSLineSearch: 4 21:13:51 -18.115477 0.000003 Minimization converged after 4 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:13:57 -18.250263 0.044928 LBFGSLineSearch: 1 21:13:58 -18.250314 0.050451 LBFGSLineSearch: 2 21:13:59 -18.250389 0.031726 LBFGSLineSearch: 3 21:14:00 -18.250410 0.000424 LBFGSLineSearch: 4 21:14:01 -18.250410 0.000003 Minimization converged after 4 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:14:07 -18.385490 0.045026 LBFGSLineSearch: 1 21:14:07 -18.385540 0.053148 LBFGSLineSearch: 2 21:14:09 -18.385638 0.014408 LBFGSLineSearch: 3 21:14:10 -18.385639 0.000217 LBFGSLineSearch: 4 21:14:11 -18.385639 0.000000 Minimization converged after 4 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:14:17 -18.521018 0.045126 LBFGSLineSearch: 1 21:14:19 -18.521067 0.055834 LBFGSLineSearch: 2 21:14:21 -18.521169 0.012821 LBFGSLineSearch: 3 21:14:22 -18.521169 0.000158 LBFGSLineSearch: 4 21:14:24 -18.521169 0.000000 Minimization converged after 4 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:14:30 -18.656852 0.045228 LBFGSLineSearch: 1 21:14:30 -18.656901 0.058502 LBFGSLineSearch: 2 21:14:31 -18.657005 0.011203 LBFGSLineSearch: 3 21:14:32 -18.657006 0.000113 LBFGSLineSearch: 4 21:14:33 -18.657006 0.000000 Minimization converged after 4 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:14:40 -18.792997 0.045330 LBFGSLineSearch: 1 21:14:41 -18.793045 0.061158 LBFGSLineSearch: 2 21:14:43 -18.793153 0.009537 LBFGSLineSearch: 3 21:14:45 -18.793154 0.000081 LBFGSLineSearch: 4 21:14:48 -18.793154 0.000000 Minimization converged after 4 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:14:54 -18.929459 0.045435 LBFGSLineSearch: 1 21:14:56 -18.929506 0.063803 LBFGSLineSearch: 2 21:14:57 -18.929618 0.007836 LBFGSLineSearch: 3 21:14:58 -18.929618 0.000057 LBFGSLineSearch: 4 21:14:58 -18.929618 0.000000 Minimization converged after 4 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:15:04 -19.066242 0.045542 LBFGSLineSearch: 1 21:15:05 -19.066290 0.066440 LBFGSLineSearch: 2 21:15:05 -19.066404 0.006087 LBFGSLineSearch: 3 21:15:07 -19.066404 0.000039 LBFGSLineSearch: 4 21:15:07 -19.066404 0.000000 Minimization converged after 4 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:15:13 -19.203354 0.045650 LBFGSLineSearch: 1 21:15:14 -19.203401 0.069069 LBFGSLineSearch: 2 21:15:15 -19.203519 0.004287 LBFGSLineSearch: 3 21:15:16 -19.203519 0.000026 LBFGSLineSearch: 4 21:15:18 -19.203519 0.000000 Minimization converged after 4 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:15:24 -19.340800 0.045760 LBFGSLineSearch: 1 21:15:26 -19.340847 0.071691 LBFGSLineSearch: 2 21:15:27 -19.340969 0.002440 LBFGSLineSearch: 3 21:15:28 -19.340969 0.000248 LBFGSLineSearch: 4 21:15:29 -19.340969 0.000000 Minimization converged after 4 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:15:35 -19.478587 0.045873 LBFGSLineSearch: 1 21:15:37 -19.478633 0.074309 LBFGSLineSearch: 2 21:15:39 -19.478759 0.000528 LBFGSLineSearch: 3 21:15:41 -19.478759 0.000001 Minimization converged after 3 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:15:47 -19.616722 0.045988 LBFGSLineSearch: 1 21:15:48 -19.616767 0.076922 LBFGSLineSearch: 2 21:15:49 -19.616897 0.001437 LBFGSLineSearch: 3 21:15:50 -19.616897 0.000002 Minimization converged after 3 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:15:56 -19.755211 0.046106 LBFGSLineSearch: 1 21:15:57 -19.755256 0.079537 LBFGSLineSearch: 2 21:15:57 -19.755390 0.003481 LBFGSLineSearch: 3 21:15:58 -19.755390 0.000028 LBFGSLineSearch: 4 21:15:59 -19.755390 0.000000 Minimization converged after 4 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:16:06 -19.894063 0.046224 LBFGSLineSearch: 1 21:16:07 -19.894107 0.082145 LBFGSLineSearch: 2 21:16:09 -19.894245 0.005586 LBFGSLineSearch: 3 21:16:09 -19.894245 0.000052 LBFGSLineSearch: 4 21:16:10 -19.894245 0.000000 Minimization converged after 4 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:16:16 -20.033284 0.046346 LBFGSLineSearch: 1 21:16:16 -20.033328 0.084756 LBFGSLineSearch: 2 21:16:18 -20.033470 0.007774 LBFGSLineSearch: 3 21:16:19 -20.033471 0.000085 LBFGSLineSearch: 4 21:16:21 -20.033471 0.000000 Minimization converged after 4 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:16:27 -20.172884 0.046471 LBFGSLineSearch: 1 21:16:28 -20.172928 0.087368 LBFGSLineSearch: 2 21:16:29 -20.173075 0.010045 LBFGSLineSearch: 3 21:16:30 -20.173075 0.000129 LBFGSLineSearch: 4 21:16:32 -20.173075 0.000000 Minimization converged after 4 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:16:39 -20.312871 0.046599 LBFGSLineSearch: 1 21:16:39 -20.312915 0.089983 LBFGSLineSearch: 2 21:16:41 -20.313066 0.012409 LBFGSLineSearch: 3 21:16:42 -20.313066 0.000186 LBFGSLineSearch: 4 21:16:42 -20.313066 0.000000 Minimization converged after 4 steps. Pressure: -26.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:16:48 -20.453255 0.046730 LBFGSLineSearch: 1 21:16:48 -20.453298 0.092602 LBFGSLineSearch: 2 21:16:48 -20.453454 0.014884 LBFGSLineSearch: 3 21:16:49 -20.453455 0.000259 LBFGSLineSearch: 4 21:16:50 -20.453455 0.000000 Minimization converged after 4 steps. Pressure: -27.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:16:55 -20.594045 0.046863 LBFGSLineSearch: 1 21:16:55 -20.594087 0.095227 LBFGSLineSearch: 2 21:16:55 -20.594249 0.017460 LBFGSLineSearch: 3 21:16:56 -20.594249 0.000350 LBFGSLineSearch: 4 21:16:57 -20.594249 0.000000 Minimization converged after 4 steps. Pressure: -27.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:17:02 -20.735251 0.047001 LBFGSLineSearch: 1 21:17:03 -20.735293 0.097858 LBFGSLineSearch: 2 21:17:04 -20.735460 0.020155 LBFGSLineSearch: 3 21:17:04 -20.735461 0.000464 LBFGSLineSearch: 4 21:17:05 -20.735461 0.000000 Minimization converged after 4 steps. Pressure: -28.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:17:11 -20.876884 0.047141 LBFGSLineSearch: 1 21:17:11 -20.876926 0.100497 LBFGSLineSearch: 2 21:17:13 -20.877099 0.022981 LBFGSLineSearch: 3 21:17:14 -20.877100 0.000603 LBFGSLineSearch: 4 21:17:15 -20.877100 0.000000 Minimization converged after 4 steps. Pressure: -28.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:17:20 -21.018957 0.047286 LBFGSLineSearch: 1 21:17:21 -21.018998 0.103146 LBFGSLineSearch: 2 21:17:22 -21.019177 0.025951 LBFGSLineSearch: 3 21:17:24 -21.019179 0.000772 LBFGSLineSearch: 4 21:17:25 -21.019179 0.000000 Minimization converged after 4 steps. Pressure: -29.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:17:31 -21.161482 0.047434 LBFGSLineSearch: 1 21:17:31 -21.161522 0.105805 LBFGSLineSearch: 2 21:17:33 -21.161707 0.029083 LBFGSLineSearch: 3 21:17:34 -21.161710 0.000976 LBFGSLineSearch: 4 21:17:36 -21.161710 0.000000 Minimization converged after 4 steps. Pressure: -29.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:17:42 -21.304471 0.047587 LBFGSLineSearch: 1 21:17:43 -21.304511 0.108477 LBFGSLineSearch: 2 21:17:44 -21.304703 0.032386 LBFGSLineSearch: 3 21:17:45 -21.304706 0.001220 LBFGSLineSearch: 4 21:17:46 -21.304706 0.000001 Minimization converged after 4 steps. Pressure: -30.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:17:51 -21.447939 0.047745 LBFGSLineSearch: 1 21:17:52 -21.447979 0.111163 LBFGSLineSearch: 2 21:17:53 -21.448177 0.035873 LBFGSLineSearch: 3 21:17:54 -21.448181 0.001511 LBFGSLineSearch: 4 21:17:55 -21.448181 0.000001 Minimization converged after 4 steps. Pressure: -30.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:18:01 -21.591901 0.047907 LBFGSLineSearch: 1 21:18:01 -21.591941 0.113864 LBFGSLineSearch: 2 21:18:01 -21.592147 0.039567 LBFGSLineSearch: 3 21:18:02 -21.592151 0.001854 LBFGSLineSearch: 4 21:18:03 -21.592151 0.000265 LBFGSLineSearch: 5 21:18:04 -21.592151 0.000000 Minimization converged after 5 steps. Pressure: -31.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:18:11 -21.736374 0.048074 LBFGSLineSearch: 1 21:18:13 -21.736413 0.116587 LBFGSLineSearch: 2 21:18:15 -21.736627 0.043505 LBFGSLineSearch: 3 21:18:18 -21.736632 0.002262 LBFGSLineSearch: 4 21:18:18 -21.736632 0.000013 LBFGSLineSearch: 5 21:18:19 -21.736632 0.000000 Minimization converged after 5 steps. Pressure: -31.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:18:26 -21.881375 0.048248 LBFGSLineSearch: 1 21:18:27 -21.881414 0.119326 LBFGSLineSearch: 2 21:18:28 -21.881636 0.047692 LBFGSLineSearch: 3 21:18:29 -21.881643 0.002741 LBFGSLineSearch: 4 21:18:29 -21.881643 0.000017 LBFGSLineSearch: 5 21:18:30 -21.881643 0.000000 Minimization converged after 5 steps. Pressure: -32.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:18:36 -22.026924 0.048427 LBFGSLineSearch: 1 21:18:37 -22.026962 0.122088 LBFGSLineSearch: 2 21:18:38 -22.027194 0.052168 LBFGSLineSearch: 3 21:18:38 -22.027201 0.003305 LBFGSLineSearch: 4 21:18:39 -22.027201 0.000022 LBFGSLineSearch: 5 21:18:41 -22.027201 0.000000 Minimization converged after 5 steps. Pressure: -32.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:18:47 -22.173040 0.048613 LBFGSLineSearch: 1 21:18:48 -22.173079 0.124874 LBFGSLineSearch: 2 21:18:49 -22.173320 0.056967 LBFGSLineSearch: 3 21:18:51 -22.173329 0.003968 LBFGSLineSearch: 4 21:18:52 -22.173329 0.000028 LBFGSLineSearch: 5 21:18:53 -22.173329 0.000000 Minimization converged after 5 steps. Pressure: -33.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:18:59 -22.319748 0.048807 LBFGSLineSearch: 1 21:19:01 -22.319786 0.127686 LBFGSLineSearch: 2 21:19:02 -22.320037 0.062128 LBFGSLineSearch: 3 21:19:03 -22.320048 0.004749 LBFGSLineSearch: 4 21:19:04 -22.320048 0.000036 LBFGSLineSearch: 5 21:19:06 -22.320048 0.000000 Minimization converged after 5 steps. Pressure: -33.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:19:13 -22.467071 0.049008 LBFGSLineSearch: 1 21:19:14 -22.467109 0.130528 LBFGSLineSearch: 2 21:19:15 -22.467372 0.067691 LBFGSLineSearch: 3 21:19:16 -22.467384 0.005668 LBFGSLineSearch: 4 21:19:18 -22.467384 0.000046 LBFGSLineSearch: 5 21:19:19 -22.467384 0.000000 Minimization converged after 5 steps. Pressure: -34.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:19:25 -22.615038 0.049218 LBFGSLineSearch: 1 21:19:26 -22.615075 0.133403 LBFGSLineSearch: 2 21:19:28 -22.615350 0.073729 LBFGSLineSearch: 3 21:19:29 -22.615365 0.006755 LBFGSLineSearch: 4 21:19:30 -22.615365 0.000059 LBFGSLineSearch: 5 21:19:32 -22.615365 0.000000 Minimization converged after 5 steps. Pressure: -34.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:19:38 -22.763679 0.049438 LBFGSLineSearch: 1 21:19:38 -22.763716 0.136315 LBFGSLineSearch: 2 21:19:40 -22.764004 0.080320 LBFGSLineSearch: 3 21:19:40 -22.764022 0.008044 LBFGSLineSearch: 4 21:19:41 -22.764022 0.000075 LBFGSLineSearch: 5 21:19:42 -22.764022 0.000000 Minimization converged after 5 steps. Pressure: -35.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:19:48 -22.913027 0.049668 LBFGSLineSearch: 1 21:19:49 -22.913063 0.139267 LBFGSLineSearch: 2 21:19:50 -22.913367 0.087549 LBFGSLineSearch: 3 21:19:52 -22.913388 0.009576 LBFGSLineSearch: 4 21:19:52 -22.913388 0.000096 LBFGSLineSearch: 5 21:19:52 -22.913388 0.000000 Minimization converged after 5 steps. Pressure: -35.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:19:57 -23.063121 0.049911 LBFGSLineSearch: 1 21:19:58 -23.063158 0.142264 LBFGSLineSearch: 2 21:19:59 -23.063477 0.095483 LBFGSLineSearch: 3 21:20:00 -23.063502 0.011407 LBFGSLineSearch: 4 21:20:01 -23.063502 0.000122 LBFGSLineSearch: 5 21:20:03 -23.063502 0.000000 Minimization converged after 5 steps. Pressure: -36.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:20:08 -23.214005 0.050168 LBFGSLineSearch: 1 21:20:09 -23.214041 0.145311 LBFGSLineSearch: 2 21:20:11 -23.214379 0.104330 LBFGSLineSearch: 3 21:20:12 -23.214409 0.013616 LBFGSLineSearch: 4 21:20:13 -23.214409 0.000157 LBFGSLineSearch: 5 21:20:15 -23.214409 0.000000 Minimization converged after 5 steps. Pressure: -36.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:20:21 -23.365728 0.050440 LBFGSLineSearch: 1 21:20:21 -23.365764 0.148416 LBFGSLineSearch: 2 21:20:22 -23.366122 0.114204 LBFGSLineSearch: 3 21:20:22 -23.366158 0.016295 LBFGSLineSearch: 4 21:20:22 -23.366159 0.000202 LBFGSLineSearch: 5 21:20:22 -23.366159 0.000001 Minimization converged after 5 steps. Pressure: -37.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:20:27 -23.518349 0.050731 LBFGSLineSearch: 1 21:20:27 -23.518384 0.151585 LBFGSLineSearch: 2 21:20:28 -23.518766 0.125419 LBFGSLineSearch: 3 21:20:28 -23.518809 0.019589 LBFGSLineSearch: 4 21:20:29 -23.518810 0.000262 LBFGSLineSearch: 5 21:20:30 -23.518810 0.000001 Minimization converged after 5 steps. Pressure: -37.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:20:37 -23.671934 0.051042 LBFGSLineSearch: 1 21:20:39 -23.671970 0.154828 LBFGSLineSearch: 2 21:20:42 -23.672378 0.138207 LBFGSLineSearch: 3 21:20:43 -23.672431 0.023686 LBFGSLineSearch: 4 21:20:45 -23.672432 0.000343 LBFGSLineSearch: 5 21:20:46 -23.672432 0.000001 Minimization converged after 5 steps. Pressure: -38.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:20:52 -23.826567 0.051380 LBFGSLineSearch: 1 21:20:53 -23.826602 0.158156 LBFGSLineSearch: 2 21:20:54 -23.827042 0.153074 LBFGSLineSearch: 3 21:20:56 -23.827107 0.028873 LBFGSLineSearch: 4 21:20:58 -23.827110 0.000455 LBFGSLineSearch: 5 21:20:59 -23.827110 0.000002 Minimization converged after 5 steps. Pressure: -38.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:21:06 -23.982347 0.051748 LBFGSLineSearch: 1 21:21:06 -23.982382 0.161585 LBFGSLineSearch: 2 21:21:07 -23.982860 0.170686 LBFGSLineSearch: 3 21:21:08 -23.982941 0.035592 LBFGSLineSearch: 4 21:21:09 -23.982945 0.000616 LBFGSLineSearch: 5 21:21:10 -23.982945 0.000004 Minimization converged after 5 steps. Pressure: -39.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:21:16 -24.139400 0.052156 LBFGSLineSearch: 1 21:21:17 -24.139435 0.165135 LBFGSLineSearch: 2 21:21:18 -24.139960 0.192078 LBFGSLineSearch: 3 21:21:19 -24.140063 0.044559 LBFGSLineSearch: 4 21:21:20 -24.140070 0.000856 LBFGSLineSearch: 5 21:21:20 -24.140070 0.000195 LBFGSLineSearch: 6 21:21:20 -24.140070 0.000000 Minimization converged after 6 steps. Pressure: -39.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:21:26 -24.297893 0.052608 LBFGSLineSearch: 1 21:21:27 -24.297928 0.168812 LBFGSLineSearch: 2 21:21:28 -24.298512 0.218773 LBFGSLineSearch: 3 21:21:28 -24.298648 0.056965 LBFGSLineSearch: 4 21:21:29 -24.298659 0.001231 LBFGSLineSearch: 5 21:21:29 -24.298659 0.000037 LBFGSLineSearch: 6 21:21:30 -24.298659 0.000000 Minimization converged after 6 steps. Pressure: -40.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:21:35 -24.458055 0.053132 LBFGSLineSearch: 1 21:21:36 -24.458090 0.172686 LBFGSLineSearch: 2 21:21:37 -24.458753 0.233474 LBFGSLineSearch: 3 21:21:38 -24.458940 0.074543 LBFGSLineSearch: 4 21:21:39 -24.458961 0.001347 LBFGSLineSearch: 5 21:21:39 -24.458961 0.000079 LBFGSLineSearch: 6 21:21:42 -24.458961 0.000000 Minimization converged after 6 steps. Pressure: -40.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:21:47 -24.620231 0.053757 LBFGSLineSearch: 1 21:21:47 -24.620267 0.176805 LBFGSLineSearch: 2 21:21:48 -24.621027 0.229009 LBFGSLineSearch: 3 21:21:49 -24.621320 0.101725 LBFGSLineSearch: 4 21:21:51 -24.621365 0.000680 LBFGSLineSearch: 5 21:21:53 -24.621365 0.000234 LBFGSLineSearch: 6 21:21:54 -24.621365 0.000008 Minimization converged after 6 steps. Pressure: -41.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:21:59 -24.785018 0.054551 LBFGSLineSearch: 1 21:22:00 -24.785055 0.181256 LBFGSLineSearch: 2 21:22:02 -24.785944 0.220570 LBFGSLineSearch: 3 21:22:03 -24.786488 0.152770 LBFGSLineSearch: 4 21:22:04 -24.786628 0.014197 LBFGSLineSearch: 5 21:22:05 -24.786631 0.000870 LBFGSLineSearch: 6 21:22:06 -24.786631 0.000274 LBFGSLineSearch: 7 21:22:08 -24.786631 0.000009 Minimization converged after 7 steps. Pressure: -41.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:22:15 -24.953827 0.055732 LBFGSLineSearch: 1 21:22:16 -24.953866 0.186395 LBFGSLineSearch: 2 21:22:17 -24.955312 0.580971 LBFGSLineSearch: 3 21:22:19 -27.085947 7.668772 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 3 steps. Final forces: [[ 3.91709008e-84 -5.24379038e-67 6.59969042e-48] [ 2.80040901e-30 3.39531549e-29 -1.31144738e-48] [-2.80040901e-30 -3.39531549e-29 -1.04283599e-46]] Final stress: [1.50251507e-01 1.50251507e-01 3.04350483e-39 1.19382479e-20 3.94788024e-36 4.24552450e-17] Pressure: -42.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 21:22:25 -27.363132 7.761166 Failed to get energy or crystal structure at pressure -42.0 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')