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": "AB4_cP5_215_a_e" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 3.9556031288987703, "source-unit": "angstrom", "si-unit": "m", "si-value": 3.95560312889877e-10 }, "parameter-names": { "source-value": [ "x2" ] }, "parameter-values": { "source-value": [ 0.26797489759078186 ] }, "short-name": { "source-value": [ "Fe$_{4}$C Structure" ] }, "library-prototype-label": { "source-value": "AB4_cP5_215_a_e-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_591536740214_000" ] ] }, "coordinates-file": { "source-value": "instance-1.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-1.poscar" }, "meta": { "uuid": "TE_137930202757_003-and-MO_856956178669_002-1753137535-tr", "path": "tr/TE_137930202757_003-and-MO_856956178669_002-1753137535-tr", "type": "tr", "_id": "TE_137930202757_003-and-MO_856956178669_002-1753137535-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_AB4_cP5_215_a_e_CFe__TE_137930202757_003", "short-id": "TE_137930202757_003", "kimid-prefix": "EquilibriumCrystalStructure_AB4_cP5_215_a_e_CFe", "kimid-typecode": "te", "kimid-number": "137930202757", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_AB4_cP5_215_a_e_CFe", "type": "te", "kimnum": "137930202757", "version": 3, "shortcode": "TE_137930202757", "kimcode": "EquilibriumCrystalStructure_AB4_cP5_215_a_e_CFe__TE_137930202757_003", "path": "te/EquilibriumCrystalStructure_AB4_cP5_215_a_e_CFe__TE_137930202757_003", "approved": true, "_id": "EquilibriumCrystalStructure_AB4_cP5_215_a_e_CFe__TE_137930202757_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_cP5_215_a_e 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_cP5_215_a_e 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): 4.088, x2: 0.26455447, obtained from OpenKIM Reference Data item RD_591536740214_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 22:27:56.213479" }, "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_AB4_cP5_215_a_e_CFe__TE_137930202757_003", "model": "MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002", "domain": "openkim.org", "test-result-id": "TE_137930202757_003-and-MO_856956178669_002-1753137535-tr", "created_on": "2025-07-21 23:20:13.391391", "dependencies": [] }, "created_on": "2025-07-21 23:20:13.391391", "inserted_on": "2025-07-21 23:23:10.969459", "latest": true } ] NOTE: The configuration you provided has a maximum force component 7.9735970410999e-05 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Performing energy scan... Pressure: 0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:48 -21.737558 0.038676 LBFGSLineSearch: 1 01:55:48 -21.737785 0.019303 LBFGSLineSearch: 2 01:55:48 -21.737889 0.025310 LBFGSLineSearch: 3 01:55:48 -21.737936 0.018211 LBFGSLineSearch: 4 01:55:48 -21.737962 0.004582 LBFGSLineSearch: 5 01:55:48 -21.737964 0.000675 LBFGSLineSearch: 6 01:55:48 -21.737964 0.000029 LBFGSLineSearch: 7 01:55:48 -21.737964 0.000002 Minimization converged after 7 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:53 -21.714409 0.004712 LBFGSLineSearch: 1 01:55:54 -21.714413 0.002325 LBFGSLineSearch: 2 01:55:54 -21.714414 0.003015 LBFGSLineSearch: 3 01:55:54 -21.714415 0.002149 LBFGSLineSearch: 4 01:55:54 -21.714415 0.000529 LBFGSLineSearch: 5 01:55:54 -21.714415 0.000077 LBFGSLineSearch: 6 01:55:54 -21.714415 0.000006 Minimization converged after 6 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:59 -21.687989 0.005286 LBFGSLineSearch: 1 01:55:59 -21.687994 0.002609 LBFGSLineSearch: 2 01:55:59 -21.687995 0.003373 LBFGSLineSearch: 3 01:55:59 -21.687996 0.002399 LBFGSLineSearch: 4 01:55:59 -21.687997 0.000589 LBFGSLineSearch: 5 01:55:59 -21.687997 0.000086 LBFGSLineSearch: 6 01:55:59 -21.687997 0.000039 LBFGSLineSearch: 7 01:55:59 -21.687997 0.000000 Minimization converged after 7 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:04 -21.658351 0.005929 LBFGSLineSearch: 1 01:56:04 -21.658357 0.002919 LBFGSLineSearch: 2 01:56:04 -21.658359 0.003766 LBFGSLineSearch: 3 01:56:05 -21.658360 0.002669 LBFGSLineSearch: 4 01:56:05 -21.658361 0.000648 LBFGSLineSearch: 5 01:56:05 -21.658361 0.000094 LBFGSLineSearch: 6 01:56:05 -21.658361 0.000031 LBFGSLineSearch: 7 01:56:05 -21.658361 0.000000 Minimization converged after 7 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:10 -21.625106 0.006651 LBFGSLineSearch: 1 01:56:10 -21.625113 0.003272 LBFGSLineSearch: 2 01:56:10 -21.625116 0.004208 LBFGSLineSearch: 3 01:56:10 -21.625117 0.002973 LBFGSLineSearch: 4 01:56:10 -21.625118 0.000717 LBFGSLineSearch: 5 01:56:11 -21.625118 0.000104 LBFGSLineSearch: 6 01:56:11 -21.625118 0.000023 LBFGSLineSearch: 7 01:56:11 -21.625118 0.000000 Minimization converged after 7 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:16 -21.587817 0.007460 LBFGSLineSearch: 1 01:56:16 -21.587825 0.003666 LBFGSLineSearch: 2 01:56:16 -21.587829 0.004699 LBFGSLineSearch: 3 01:56:16 -21.587830 0.003307 LBFGSLineSearch: 4 01:56:16 -21.587831 0.000791 LBFGSLineSearch: 5 01:56:16 -21.587831 0.000114 LBFGSLineSearch: 6 01:56:16 -21.587831 0.000016 LBFGSLineSearch: 7 01:56:17 -21.587831 0.000000 Minimization converged after 7 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:21 -21.545995 0.008367 LBFGSLineSearch: 1 01:56:21 -21.546006 0.004108 LBFGSLineSearch: 2 01:56:21 -21.546010 0.005244 LBFGSLineSearch: 3 01:56:22 -21.546012 0.003675 LBFGSLineSearch: 4 01:56:22 -21.546013 0.000872 LBFGSLineSearch: 5 01:56:22 -21.546013 0.000126 LBFGSLineSearch: 6 01:56:22 -21.546013 0.000009 Minimization converged after 6 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:26 -21.499095 0.009383 LBFGSLineSearch: 1 01:56:27 -21.499108 0.004609 LBFGSLineSearch: 2 01:56:27 -21.499114 0.005853 LBFGSLineSearch: 3 01:56:27 -21.499117 0.004084 LBFGSLineSearch: 4 01:56:27 -21.499118 0.000965 LBFGSLineSearch: 5 01:56:27 -21.499118 0.000139 LBFGSLineSearch: 6 01:56:27 -21.499118 0.000006 Minimization converged after 6 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:32 -21.446506 0.010517 LBFGSLineSearch: 1 01:56:32 -21.446522 0.005156 LBFGSLineSearch: 2 01:56:32 -21.446529 0.006517 LBFGSLineSearch: 3 01:56:32 -21.446533 0.004522 LBFGSLineSearch: 4 01:56:32 -21.446534 0.001056 LBFGSLineSearch: 5 01:56:32 -21.446534 0.000151 LBFGSLineSearch: 6 01:56:32 -21.446534 0.000007 Minimization converged after 6 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:37 -21.387543 0.011792 LBFGSLineSearch: 1 01:56:37 -21.387564 0.005774 LBFGSLineSearch: 2 01:56:37 -21.387573 0.007256 LBFGSLineSearch: 3 01:56:37 -21.387577 0.005005 LBFGSLineSearch: 4 01:56:37 -21.387579 0.001155 LBFGSLineSearch: 5 01:56:37 -21.387579 0.000165 LBFGSLineSearch: 6 01:56:37 -21.387579 0.000008 Minimization converged after 6 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:42 -21.321444 0.013220 LBFGSLineSearch: 1 01:56:42 -21.321470 0.006463 LBFGSLineSearch: 2 01:56:43 -21.321481 0.008072 LBFGSLineSearch: 3 01:56:43 -21.321486 0.005531 LBFGSLineSearch: 4 01:56:43 -21.321488 0.001260 LBFGSLineSearch: 5 01:56:43 -21.321488 0.000179 LBFGSLineSearch: 6 01:56:43 -21.321488 0.000008 Minimization converged after 6 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:47 -21.247354 0.014820 LBFGSLineSearch: 1 01:56:47 -21.247387 0.007233 LBFGSLineSearch: 2 01:56:47 -21.247401 0.008970 LBFGSLineSearch: 3 01:56:47 -21.247407 0.006101 LBFGSLineSearch: 4 01:56:47 -21.247409 0.001370 LBFGSLineSearch: 5 01:56:48 -21.247410 0.000193 LBFGSLineSearch: 6 01:56:48 -21.247410 0.000009 Minimization converged after 6 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:52 -21.164322 0.016610 LBFGSLineSearch: 1 01:56:53 -21.164363 0.008092 LBFGSLineSearch: 2 01:56:53 -21.164380 0.009956 LBFGSLineSearch: 3 01:56:54 -21.164387 0.006715 LBFGSLineSearch: 4 01:56:54 -21.164390 0.001484 LBFGSLineSearch: 5 01:56:54 -21.164391 0.000208 LBFGSLineSearch: 6 01:56:54 -21.164391 0.000010 Minimization converged after 6 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:59 -21.071282 0.018614 LBFGSLineSearch: 1 01:56:59 -21.071334 0.009049 LBFGSLineSearch: 2 01:56:59 -21.071355 0.011037 LBFGSLineSearch: 3 01:56:59 -21.071364 0.007374 LBFGSLineSearch: 4 01:56:59 -21.071368 0.001601 LBFGSLineSearch: 5 01:56:59 -21.071368 0.000223 LBFGSLineSearch: 6 01:56:59 -21.071368 0.000011 LBFGSLineSearch: 7 01:56:59 -21.071368 0.000001 Minimization converged after 7 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:03 -20.967050 0.020864 LBFGSLineSearch: 1 01:57:03 -20.967115 0.010112 LBFGSLineSearch: 2 01:57:03 -20.967141 0.012217 LBFGSLineSearch: 3 01:57:04 -20.967152 0.008075 LBFGSLineSearch: 4 01:57:04 -20.967157 0.001715 LBFGSLineSearch: 5 01:57:04 -20.967157 0.000237 LBFGSLineSearch: 6 01:57:04 -20.967157 0.000011 LBFGSLineSearch: 7 01:57:04 -20.967157 0.000001 Minimization converged after 7 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:09 -20.850303 0.023371 LBFGSLineSearch: 1 01:57:09 -20.850384 0.011299 LBFGSLineSearch: 2 01:57:09 -20.850416 0.013503 LBFGSLineSearch: 3 01:57:10 -20.850429 0.008819 LBFGSLineSearch: 4 01:57:10 -20.850435 0.001834 LBFGSLineSearch: 5 01:57:10 -20.850435 0.000252 LBFGSLineSearch: 6 01:57:10 -20.850435 0.000012 LBFGSLineSearch: 7 01:57:10 -20.850435 0.000001 Minimization converged after 7 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:14 -20.719567 0.026174 LBFGSLineSearch: 1 01:57:14 -20.719669 0.012620 LBFGSLineSearch: 2 01:57:14 -20.719708 0.014900 LBFGSLineSearch: 3 01:57:15 -20.719723 0.009602 LBFGSLineSearch: 4 01:57:15 -20.719730 0.001950 LBFGSLineSearch: 5 01:57:15 -20.719730 0.000265 LBFGSLineSearch: 6 01:57:15 -20.719730 0.000013 LBFGSLineSearch: 7 01:57:15 -20.719730 0.000001 Minimization converged after 7 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:20 -20.573202 0.029306 LBFGSLineSearch: 1 01:57:20 -20.573329 0.014088 LBFGSLineSearch: 2 01:57:21 -20.573376 0.016410 LBFGSLineSearch: 3 01:57:21 -20.573395 0.010416 LBFGSLineSearch: 4 01:57:21 -20.573403 0.002061 LBFGSLineSearch: 5 01:57:21 -20.573403 0.000277 LBFGSLineSearch: 6 01:57:21 -20.573403 0.000014 LBFGSLineSearch: 7 01:57:21 -20.573403 0.000001 Minimization converged after 7 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:26 -20.409382 0.032805 LBFGSLineSearch: 1 01:57:26 -20.409541 0.015719 LBFGSLineSearch: 2 01:57:26 -20.409599 0.018036 LBFGSLineSearch: 3 01:57:26 -20.409622 0.011255 LBFGSLineSearch: 4 01:57:26 -20.409631 0.002164 LBFGSLineSearch: 5 01:57:26 -20.409631 0.000288 LBFGSLineSearch: 6 01:57:26 -20.409631 0.000014 LBFGSLineSearch: 7 01:57:26 -20.409631 0.000001 Minimization converged after 7 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:31 -20.226080 0.036711 LBFGSLineSearch: 1 01:57:31 -20.226278 0.017527 LBFGSLineSearch: 2 01:57:31 -20.226349 0.019779 LBFGSLineSearch: 3 01:57:31 -20.226376 0.012106 LBFGSLineSearch: 4 01:57:31 -20.226386 0.002256 LBFGSLineSearch: 5 01:57:31 -20.226386 0.000296 LBFGSLineSearch: 6 01:57:31 -20.226386 0.000015 LBFGSLineSearch: 7 01:57:31 -20.226386 0.000001 Minimization converged after 7 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:36 -20.021042 0.041069 LBFGSLineSearch: 1 01:57:36 -20.021289 0.019532 LBFGSLineSearch: 2 01:57:36 -20.021374 0.021637 LBFGSLineSearch: 3 01:57:37 -20.021406 0.012958 LBFGSLineSearch: 4 01:57:37 -20.021417 0.002332 LBFGSLineSearch: 5 01:57:37 -20.021418 0.000302 LBFGSLineSearch: 6 01:57:37 -20.021418 0.000015 LBFGSLineSearch: 7 01:57:37 -20.021418 0.000001 Minimization converged after 7 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:42 -19.791767 0.045931 LBFGSLineSearch: 1 01:57:42 -19.792074 0.021752 LBFGSLineSearch: 2 01:57:42 -19.792176 0.023607 LBFGSLineSearch: 3 01:57:42 -19.792214 0.013791 LBFGSLineSearch: 4 01:57:42 -19.792227 0.002391 LBFGSLineSearch: 5 01:57:42 -19.792227 0.000304 LBFGSLineSearch: 6 01:57:42 -19.792227 0.000016 LBFGSLineSearch: 7 01:57:43 -19.792227 0.000001 Minimization converged after 7 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:47 -19.535482 0.051350 LBFGSLineSearch: 1 01:57:48 -19.535864 0.024208 LBFGSLineSearch: 2 01:57:48 -19.535985 0.025681 LBFGSLineSearch: 3 01:57:48 -19.536030 0.014585 LBFGSLineSearch: 4 01:57:48 -19.536044 0.002426 LBFGSLineSearch: 5 01:57:48 -19.536045 0.000303 LBFGSLineSearch: 6 01:57:48 -19.536045 0.000016 LBFGSLineSearch: 7 01:57:48 -19.536045 0.000001 Minimization converged after 7 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:53 -19.249114 0.057386 LBFGSLineSearch: 1 01:57:53 -19.249589 0.026920 LBFGSLineSearch: 2 01:57:53 -19.249733 0.027848 LBFGSLineSearch: 3 01:57:53 -19.249785 0.015313 LBFGSLineSearch: 4 01:57:53 -19.249800 0.002437 LBFGSLineSearch: 5 01:57:53 -19.249801 0.000297 LBFGSLineSearch: 6 01:57:53 -19.249801 0.000015 LBFGSLineSearch: 7 01:57:53 -19.249801 0.000001 Minimization converged after 7 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:58 -18.929265 0.064108 LBFGSLineSearch: 1 01:57:58 -18.929853 0.029912 LBFGSLineSearch: 2 01:57:58 -18.930023 0.030095 LBFGSLineSearch: 3 01:57:58 -18.930083 0.015946 LBFGSLineSearch: 4 01:57:58 -18.930099 0.002417 LBFGSLineSearch: 5 01:57:58 -18.930100 0.000287 LBFGSLineSearch: 6 01:57:59 -18.930100 0.000015 LBFGSLineSearch: 7 01:57:59 -18.930100 0.000000 Minimization converged after 7 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:03 -18.572175 0.071585 LBFGSLineSearch: 1 01:58:04 -18.572902 0.033213 LBFGSLineSearch: 2 01:58:04 -18.573101 0.032401 LBFGSLineSearch: 3 01:58:04 -18.573170 0.016447 LBFGSLineSearch: 4 01:58:04 -18.573187 0.002365 LBFGSLineSearch: 5 01:58:04 -18.573188 0.000273 LBFGSLineSearch: 6 01:58:04 -18.573188 0.000014 LBFGSLineSearch: 7 01:58:04 -18.573188 0.000000 Minimization converged after 7 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:09 -18.173691 0.079900 LBFGSLineSearch: 1 01:58:09 -18.174589 0.036846 LBFGSLineSearch: 2 01:58:09 -18.174821 0.034742 LBFGSLineSearch: 3 01:58:09 -18.174899 0.016777 LBFGSLineSearch: 4 01:58:09 -18.174917 0.002279 LBFGSLineSearch: 5 01:58:09 -18.174917 0.000254 LBFGSLineSearch: 6 01:58:09 -18.174917 0.000014 LBFGSLineSearch: 7 01:58:09 -18.174917 0.000000 Minimization converged after 7 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:14 -17.729232 0.089137 LBFGSLineSearch: 1 01:58:14 -17.730339 0.040842 LBFGSLineSearch: 2 01:58:14 -17.730607 0.037089 LBFGSLineSearch: 3 01:58:14 -17.730695 0.016889 LBFGSLineSearch: 4 01:58:14 -17.730713 0.002156 LBFGSLineSearch: 5 01:58:15 -17.730713 0.000230 LBFGSLineSearch: 6 01:58:15 -17.730713 0.000012 LBFGSLineSearch: 7 01:58:15 -17.730713 0.000000 Minimization converged after 7 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:20 -17.233749 0.099393 LBFGSLineSearch: 1 01:58:20 -17.235111 0.045232 LBFGSLineSearch: 2 01:58:20 -17.235417 0.039405 LBFGSLineSearch: 3 01:58:20 -17.235515 0.016736 LBFGSLineSearch: 4 01:58:20 -17.235532 0.001998 LBFGSLineSearch: 5 01:58:20 -17.235533 0.000203 LBFGSLineSearch: 6 01:58:20 -17.235533 0.000011 LBFGSLineSearch: 7 01:58:20 -17.235533 0.000000 Minimization converged after 7 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:25 -16.681683 0.110770 LBFGSLineSearch: 1 01:58:25 -16.683355 0.050049 LBFGSLineSearch: 2 01:58:25 -16.683701 0.041648 LBFGSLineSearch: 3 01:58:26 -16.683808 0.016263 LBFGSLineSearch: 4 01:58:26 -16.683824 0.001830 LBFGSLineSearch: 5 01:58:26 -16.683825 0.000172 LBFGSLineSearch: 6 01:58:27 -16.683825 0.000010 Minimization converged after 6 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:31 -16.066919 0.123378 LBFGSLineSearch: 1 01:58:32 -16.068966 0.055343 LBFGSLineSearch: 2 01:58:32 -16.069354 0.043779 LBFGSLineSearch: 3 01:58:32 -16.069470 0.015418 LBFGSLineSearch: 4 01:58:32 -16.069485 0.001684 LBFGSLineSearch: 5 01:58:32 -16.069485 0.000138 LBFGSLineSearch: 6 01:58:32 -16.069485 0.000007 Minimization converged after 6 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:36 -15.382743 0.137351 LBFGSLineSearch: 1 01:58:36 -15.385241 0.061129 LBFGSLineSearch: 2 01:58:37 -15.385671 0.045723 LBFGSLineSearch: 3 01:58:37 -15.385796 0.014156 LBFGSLineSearch: 4 01:58:37 -15.385808 0.001497 LBFGSLineSearch: 5 01:58:37 -15.385808 0.000104 LBFGSLineSearch: 6 01:58:37 -15.385808 0.000038 LBFGSLineSearch: 7 01:58:37 -15.385808 0.000000 Minimization converged after 7 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:42 -14.621785 0.152805 LBFGSLineSearch: 1 01:58:42 -14.624826 0.067450 LBFGSLineSearch: 2 01:58:42 -14.625295 0.047420 LBFGSLineSearch: 3 01:58:42 -14.625427 0.012446 LBFGSLineSearch: 4 01:58:42 -14.625436 0.001272 LBFGSLineSearch: 5 01:58:42 -14.625437 0.000070 LBFGSLineSearch: 6 01:58:42 -14.625437 0.000003 Minimization converged after 6 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:47 -13.775970 0.169894 LBFGSLineSearch: 1 01:58:47 -13.779660 0.074381 LBFGSLineSearch: 2 01:58:48 -13.780167 0.048822 LBFGSLineSearch: 3 01:58:48 -13.780303 0.010283 LBFGSLineSearch: 4 01:58:48 -13.780309 0.001011 LBFGSLineSearch: 5 01:58:48 -13.780309 0.000041 LBFGSLineSearch: 6 01:58:48 -13.780309 0.000002 Minimization converged after 6 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:53 -12.836460 0.188771 LBFGSLineSearch: 1 01:58:54 -12.840920 0.081949 LBFGSLineSearch: 2 01:58:54 -12.841460 0.049835 LBFGSLineSearch: 3 01:58:54 -12.841598 0.007743 LBFGSLineSearch: 4 01:58:54 -12.841602 0.000725 LBFGSLineSearch: 5 01:58:54 -12.841602 0.000019 LBFGSLineSearch: 6 01:58:54 -12.841602 0.000001 Minimization converged after 6 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:59 -11.793590 0.209603 LBFGSLineSearch: 1 01:58:59 -11.798962 0.090216 LBFGSLineSearch: 2 01:58:59 -11.799529 0.050383 LBFGSLineSearch: 3 01:58:59 -11.799665 0.005016 LBFGSLineSearch: 4 01:58:59 -11.799667 0.000440 LBFGSLineSearch: 5 01:58:59 -11.799667 0.000007 Minimization converged after 5 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:04 -10.636808 0.232567 LBFGSLineSearch: 1 01:59:05 -10.643249 0.099258 LBFGSLineSearch: 2 01:59:05 -10.643839 0.050385 LBFGSLineSearch: 3 01:59:05 -10.643969 0.002471 LBFGSLineSearch: 4 01:59:05 -10.643969 0.000196 LBFGSLineSearch: 5 01:59:05 -10.643969 0.000014 LBFGSLineSearch: 6 01:59:05 -10.643969 0.000000 Minimization converged after 6 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:09 -9.354601 0.257874 LBFGSLineSearch: 1 01:59:09 -9.362290 0.109106 LBFGSLineSearch: 2 01:59:10 -9.362899 0.049728 LBFGSLineSearch: 3 01:59:10 -9.363019 0.000924 LBFGSLineSearch: 4 01:59:10 -9.363020 0.000047 LBFGSLineSearch: 5 01:59:10 -9.363020 0.000000 Minimization converged after 5 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:16 -7.934430 0.285718 LBFGSLineSearch: 1 01:59:16 -7.943559 0.119872 LBFGSLineSearch: 2 01:59:16 -7.944191 0.048326 LBFGSLineSearch: 3 01:59:16 -7.944299 0.000235 LBFGSLineSearch: 4 01:59:16 -7.944299 0.000002 Minimization converged after 4 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:20 -6.362647 0.316329 LBFGSLineSearch: 1 01:59:20 -6.373424 0.131622 LBFGSLineSearch: 2 01:59:21 -6.374093 0.046066 LBFGSLineSearch: 3 01:59:21 -6.374186 0.000149 LBFGSLineSearch: 4 01:59:21 -6.374186 0.000032 LBFGSLineSearch: 5 01:59:21 -6.374186 0.000000 Minimization converged after 5 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:26 -4.624418 0.349954 LBFGSLineSearch: 1 01:59:26 -4.637075 0.140181 LBFGSLineSearch: 2 01:59:26 -4.637796 0.042891 LBFGSLineSearch: 3 01:59:26 -4.637872 0.000158 LBFGSLineSearch: 4 01:59:26 -4.637872 0.000043 LBFGSLineSearch: 5 01:59:26 -4.637872 0.000000 Minimization converged after 5 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:30 -2.703633 0.386848 LBFGSLineSearch: 1 01:59:30 -2.718453 0.147261 LBFGSLineSearch: 2 01:59:30 -2.719221 0.038660 LBFGSLineSearch: 3 01:59:30 -2.719279 0.000138 LBFGSLineSearch: 4 01:59:31 -2.719279 0.000001 Minimization converged after 4 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:35 -0.582821 0.427292 LBFGSLineSearch: 1 01:59:36 -0.600115 0.154366 LBFGSLineSearch: 2 01:59:36 -0.600928 0.033222 LBFGSLineSearch: 3 01:59:36 -0.600968 0.000114 LBFGSLineSearch: 4 01:59:36 -0.600968 0.000001 Minimization converged after 4 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:40 1.756954 0.471585 LBFGSLineSearch: 1 01:59:40 1.736837 0.161480 LBFGSLineSearch: 2 01:59:40 1.735985 0.026439 LBFGSLineSearch: 3 01:59:40 1.735961 0.000087 LBFGSLineSearch: 4 01:59:40 1.735961 0.000001 Minimization converged after 4 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:45 4.336187 0.520045 LBFGSLineSearch: 1 01:59:45 4.315682 0.182121 LBFGSLineSearch: 2 01:59:46 4.312881 0.061753 LBFGSLineSearch: 3 01:59:46 4.312785 0.033545 LBFGSLineSearch: 4 01:59:46 4.312737 0.000248 LBFGSLineSearch: 5 01:59:46 4.312737 0.000001 Minimization converged after 5 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:51 7.186315 0.574716 LBFGSLineSearch: 1 01:59:51 7.180047 0.040235 LBFGSLineSearch: 2 01:59:51 7.179987 0.004200 LBFGSLineSearch: 3 01:59:52 7.179987 0.000365 LBFGSLineSearch: 4 01:59:52 7.179987 0.000021 LBFGSLineSearch: 5 01:59:52 7.179987 0.000000 Minimization converged after 5 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:56 10.390294 0.642061 LBFGSLineSearch: 1 01:59:56 10.379113 0.207031 LBFGSLineSearch: 2 01:59:57 10.377240 0.068775 LBFGSLineSearch: 3 01:59:57 10.376978 0.012809 LBFGSLineSearch: 4 01:59:57 10.376968 0.001020 LBFGSLineSearch: 5 01:59:57 10.376968 0.000017 LBFGSLineSearch: 6 01:59:57 10.376968 0.000000 Minimization converged after 6 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:02 13.945250 0.713657 LBFGSLineSearch: 1 02:00:02 13.882065 0.226834 LBFGSLineSearch: 2 02:00:02 13.873360 0.059422 LBFGSLineSearch: 3 02:00:02 13.873029 0.013514 LBFGSLineSearch: 4 02:00:02 13.873010 0.000470 LBFGSLineSearch: 5 02:00:02 13.873010 0.000013 LBFGSLineSearch: 6 02:00:02 13.873010 0.000000 Minimization converged after 6 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:07 17.710540 0.767506 LBFGSLineSearch: 1 02:00:07 17.663153 0.253997 LBFGSLineSearch: 2 02:00:07 17.660600 0.033614 LBFGSLineSearch: 3 02:00:07 17.660563 0.000493 LBFGSLineSearch: 4 02:00:07 17.660563 0.000074 LBFGSLineSearch: 5 02:00:08 17.660563 0.000000 Minimization converged after 5 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:12 21.863562 0.840600 LBFGSLineSearch: 1 02:00:13 21.816647 0.203167 LBFGSLineSearch: 2 02:00:13 21.815768 0.048902 LBFGSLineSearch: 3 02:00:13 21.815713 0.000138 LBFGSLineSearch: 4 02:00:13 21.815713 0.000002 Minimization converged after 4 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:17 26.427802 0.922417 LBFGSLineSearch: 1 02:00:18 26.374343 0.209989 LBFGSLineSearch: 2 02:00:18 26.373517 0.069722 LBFGSLineSearch: 3 02:00:18 26.373413 0.000185 LBFGSLineSearch: 4 02:00:18 26.373413 0.000003 Minimization converged after 4 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:23 31.430294 1.011376 LBFGSLineSearch: 1 02:00:23 31.369528 0.216828 LBFGSLineSearch: 2 02:00:23 31.368778 0.093476 LBFGSLineSearch: 3 02:00:23 31.368604 0.000232 LBFGSLineSearch: 4 02:00:23 31.368604 0.000003 Minimization converged after 4 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:28 36.908686 1.108016 LBFGSLineSearch: 1 02:00:28 36.839782 0.223648 LBFGSLineSearch: 2 02:00:28 36.838867 0.004060 LBFGSLineSearch: 3 02:00:29 36.838866 0.000071 LBFGSLineSearch: 4 02:00:29 36.838866 0.000000 Minimization converged after 4 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:34 42.903445 1.212916 LBFGSLineSearch: 1 02:00:34 42.825495 0.230462 LBFGSLineSearch: 2 02:00:34 42.824592 0.004758 LBFGSLineSearch: 3 02:00:34 42.824591 0.000084 LBFGSLineSearch: 4 02:00:35 42.824591 0.000000 Minimization converged after 4 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:39 49.458036 1.326689 LBFGSLineSearch: 1 02:00:39 49.370051 0.237234 LBFGSLineSearch: 2 02:00:39 49.369160 0.005441 LBFGSLineSearch: 3 02:00:39 49.369159 0.000096 LBFGSLineSearch: 4 02:00:40 49.369159 0.000000 Minimization converged after 4 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:45 56.619106 1.449989 LBFGSLineSearch: 1 02:00:45 56.520007 0.243960 LBFGSLineSearch: 2 02:00:45 56.519132 0.006092 LBFGSLineSearch: 3 02:00:45 56.519130 0.000107 LBFGSLineSearch: 4 02:00:45 56.519130 0.000000 Minimization converged after 4 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:50 64.436689 1.583512 LBFGSLineSearch: 1 02:00:50 64.325300 0.250621 LBFGSLineSearch: 2 02:00:50 64.324442 0.006680 LBFGSLineSearch: 3 02:00:50 64.324440 0.000116 LBFGSLineSearch: 4 02:00:51 64.324440 0.000000 Minimization converged after 4 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:55 72.964406 1.727993 LBFGSLineSearch: 1 02:00:55 72.839448 0.257187 LBFGSLineSearch: 2 02:00:55 72.838609 0.007200 LBFGSLineSearch: 3 02:00:55 72.838607 0.000123 LBFGSLineSearch: 4 02:00:56 72.838607 0.000000 Minimization converged after 4 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:00 82.259689 1.884216 LBFGSLineSearch: 1 02:01:00 82.148714 0.861597 LBFGSLineSearch: 2 02:01:00 82.120555 0.365537 LBFGSLineSearch: 3 02:01:00 82.119033 0.045613 LBFGSLineSearch: 4 02:01:00 82.118951 0.002809 LBFGSLineSearch: 5 02:01:00 82.118951 0.000001 Minimization converged after 5 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:05 92.384003 2.053012 LBFGSLineSearch: 1 02:01:05 92.255315 0.868891 LBFGSLineSearch: 2 02:01:05 92.228821 0.424769 LBFGSLineSearch: 3 02:01:05 92.226940 0.057070 LBFGSLineSearch: 4 02:01:05 92.226818 0.003783 LBFGSLineSearch: 5 02:01:05 92.226817 0.000002 Minimization converged after 5 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:10 103.403087 2.235256 LBFGSLineSearch: 1 02:01:10 103.254408 0.864841 LBFGSLineSearch: 2 02:01:10 103.230283 0.489996 LBFGSLineSearch: 3 02:01:10 103.227996 0.070967 LBFGSLineSearch: 4 02:01:11 103.227815 0.005200 LBFGSLineSearch: 5 02:01:11 103.227814 0.000003 Minimization converged after 5 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:16 115.387194 2.431879 LBFGSLineSearch: 1 02:01:16 115.216092 0.846767 LBFGSLineSearch: 2 02:01:16 115.195061 0.561448 LBFGSLineSearch: 3 02:01:16 115.192325 0.087736 LBFGSLineSearch: 4 02:01:16 115.192061 0.007354 LBFGSLineSearch: 5 02:01:16 115.192059 0.000005 Minimization converged after 5 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:21 128.411355 2.643863 LBFGSLineSearch: 1 02:01:21 128.215269 0.811561 LBFGSLineSearch: 2 02:01:21 128.198035 0.639197 LBFGSLineSearch: 3 02:01:21 128.194815 0.107684 LBFGSLineSearch: 4 02:01:21 128.194434 0.010802 LBFGSLineSearch: 5 02:01:21 128.194430 0.000011 LBFGSLineSearch: 6 02:01:21 128.194430 0.000000 Minimization converged after 6 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:26 142.555635 2.872241 LBFGSLineSearch: 1 02:01:26 142.331930 0.755620 LBFGSLineSearch: 2 02:01:26 142.319113 0.723227 LBFGSLineSearch: 3 02:01:26 142.315383 0.130656 LBFGSLineSearch: 4 02:01:26 142.314843 0.016664 LBFGSLineSearch: 5 02:01:26 142.314835 0.000024 LBFGSLineSearch: 6 02:01:27 142.314835 0.000000 Minimization converged after 6 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:31 157.905415 3.118116 LBFGSLineSearch: 1 02:01:31 157.651446 0.674798 LBFGSLineSearch: 2 02:01:31 157.641254 0.474971 LBFGSLineSearch: 3 02:01:31 157.638481 0.001740 LBFGSLineSearch: 4 02:01:31 157.638481 0.000007 Minimization converged after 4 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:36 174.551669 3.382631 LBFGSLineSearch: 1 02:01:36 174.264881 0.564323 LBFGSLineSearch: 2 02:01:36 174.258664 0.415586 LBFGSLineSearch: 3 02:01:37 174.256161 0.001925 LBFGSLineSearch: 4 02:01:37 174.256161 0.000008 Minimization converged after 4 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:41 192.591265 3.667016 LBFGSLineSearch: 1 02:01:41 192.269320 0.418736 LBFGSLineSearch: 2 02:01:41 192.266318 0.292614 LBFGSLineSearch: 3 02:01:41 192.264541 0.000513 LBFGSLineSearch: 4 02:01:42 192.264541 0.000001 Minimization converged after 4 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:47 212.127249 3.972542 LBFGSLineSearch: 1 02:01:47 211.768220 0.281369 LBFGSLineSearch: 2 02:01:47 211.767142 0.164217 LBFGSLineSearch: 3 02:01:47 211.766556 0.058094 LBFGSLineSearch: 4 02:01:47 211.766473 0.000062 LBFGSLineSearch: 5 02:01:47 211.766473 0.000000 Minimization converged after 5 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:51 233.269288 4.300563 LBFGSLineSearch: 1 02:01:52 232.871845 0.298423 LBFGSLineSearch: 2 02:01:52 232.871341 0.002793 LBFGSLineSearch: 3 02:01:52 232.871341 0.000031 LBFGSLineSearch: 4 02:01:52 232.871341 0.000000 Minimization converged after 4 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:57 256.133519 4.652436 LBFGSLineSearch: 1 02:01:57 255.697295 0.312479 LBFGSLineSearch: 2 02:01:57 255.696119 0.212556 LBFGSLineSearch: 3 02:01:57 255.695100 0.000218 LBFGSLineSearch: 4 02:01:57 255.695100 0.000000 Minimization converged after 4 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:02 280.843465 5.029673 LBFGSLineSearch: 1 02:02:02 280.369454 0.653130 LBFGSLineSearch: 2 02:02:02 280.364478 0.493679 LBFGSLineSearch: 3 02:02:02 280.361043 0.000201 LBFGSLineSearch: 4 02:02:02 280.361043 0.000000 Minimization converged after 4 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:07 307.530138 5.433819 LBFGSLineSearch: 1 02:02:07 307.021059 1.086685 LBFGSLineSearch: 2 02:02:07 307.005584 0.860941 LBFGSLineSearch: 3 02:02:07 306.999836 0.000668 LBFGSLineSearch: 4 02:02:07 306.999836 0.000001 Minimization converged after 4 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:12 336.332220 5.866477 LBFGSLineSearch: 1 02:02:13 335.793239 1.607804 LBFGSLineSearch: 2 02:02:13 335.759381 1.497017 LBFGSLineSearch: 3 02:02:13 335.751440 0.280028 LBFGSLineSearch: 4 02:02:13 335.749901 0.012638 LBFGSLineSearch: 5 02:02:13 335.749898 0.000014 LBFGSLineSearch: 6 02:02:14 335.749898 0.000000 Minimization converged after 6 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:19 367.396532 6.329327 LBFGSLineSearch: 1 02:02:19 366.835985 2.229511 LBFGSLineSearch: 2 02:02:19 366.766589 1.497806 LBFGSLineSearch: 3 02:02:19 366.758671 0.232072 LBFGSLineSearch: 4 02:02:19 366.757737 0.004462 LBFGSLineSearch: 5 02:02:19 366.757737 0.000002 Minimization converged after 5 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:24 400.878335 6.824122 LBFGSLineSearch: 1 02:02:24 400.308667 2.966377 LBFGSLineSearch: 2 02:02:25 400.185941 1.441976 LBFGSLineSearch: 3 02:02:25 400.178790 0.179879 LBFGSLineSearch: 4 02:02:25 400.178284 0.001394 LBFGSLineSearch: 5 02:02:25 400.178284 0.000236 LBFGSLineSearch: 6 02:02:25 400.178284 0.000000 Minimization converged after 6 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:30 436.941656 7.352674 LBFGSLineSearch: 1 02:02:30 436.175348 0.189107 LBFGSLineSearch: 2 02:02:30 436.175221 0.025606 LBFGSLineSearch: 3 02:02:30 436.175212 0.000460 LBFGSLineSearch: 4 02:02:30 436.175212 0.000000 Minimization converged after 4 steps. Pressure: 3250.9973544308687 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:35 475.759609 7.916879 LBFGSLineSearch: 1 02:02:36 474.921352 0.150324 LBFGSLineSearch: 2 02:02:36 474.921276 0.030496 LBFGSLineSearch: 3 02:02:36 474.921263 0.000878 LBFGSLineSearch: 4 02:02:36 474.921263 0.000000 Minimization converged after 4 steps. Pressure: 3649.1211495028265 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:41 517.514723 8.518692 LBFGSLineSearch: 1 02:02:41 516.598619 0.102275 LBFGSLineSearch: 2 02:02:41 516.598583 0.035365 LBFGSLineSearch: 3 02:02:41 516.598567 0.002325 LBFGSLineSearch: 4 02:02:41 516.598567 0.000000 Minimization converged after 4 steps. Pressure: 4095.9999999999973 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:46 562.399238 9.160134 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 02:02:47 -21.930709 0.000138 LBFGSLineSearch: 1 02:02:47 -21.930709 0.000014 LBFGSLineSearch: 2 02:02:47 -21.930709 0.000000 Minimization converged after 2 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:51 -22.123861 0.038630 LBFGSLineSearch: 1 02:02:52 -22.124089 0.019109 LBFGSLineSearch: 2 02:02:52 -22.124197 0.025533 LBFGSLineSearch: 3 02:02:52 -22.124260 0.013083 LBFGSLineSearch: 4 02:02:52 -22.124275 0.004995 LBFGSLineSearch: 5 02:02:52 -22.124277 0.000007 Minimization converged after 5 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:57 -22.318267 0.038802 LBFGSLineSearch: 1 02:02:57 -22.318498 0.019308 LBFGSLineSearch: 2 02:02:57 -22.318612 0.026333 LBFGSLineSearch: 3 02:02:57 -22.318679 0.014057 LBFGSLineSearch: 4 02:02:57 -22.318696 0.005486 LBFGSLineSearch: 5 02:02:57 -22.318699 0.000009 Minimization converged after 5 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:02 -22.513560 0.038977 LBFGSLineSearch: 1 02:03:02 -22.513795 0.019510 LBFGSLineSearch: 2 02:03:02 -22.513914 0.027175 LBFGSLineSearch: 3 02:03:02 -22.513988 0.015121 LBFGSLineSearch: 4 02:03:02 -22.514007 0.006035 LBFGSLineSearch: 5 02:03:02 -22.514011 0.000010 LBFGSLineSearch: 6 02:03:03 -22.514011 0.000000 Minimization converged after 6 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:07 -22.709779 0.039154 LBFGSLineSearch: 1 02:03:07 -22.710017 0.019714 LBFGSLineSearch: 2 02:03:08 -22.710142 0.028061 LBFGSLineSearch: 3 02:03:08 -22.710222 0.016281 LBFGSLineSearch: 4 02:03:08 -22.710244 0.006647 LBFGSLineSearch: 5 02:03:08 -22.710248 0.000012 LBFGSLineSearch: 6 02:03:08 -22.710248 0.000000 Minimization converged after 6 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:13 -22.906963 0.039343 LBFGSLineSearch: 1 02:03:13 -22.907205 0.019937 LBFGSLineSearch: 2 02:03:13 -22.907337 0.029010 LBFGSLineSearch: 3 02:03:13 -22.907424 0.017584 LBFGSLineSearch: 4 02:03:13 -22.907449 0.007354 LBFGSLineSearch: 5 02:03:13 -22.907455 0.000015 LBFGSLineSearch: 6 02:03:13 -22.907455 0.000000 Minimization converged after 6 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:18 -23.105160 0.039541 LBFGSLineSearch: 1 02:03:18 -23.105473 0.037867 LBFGSLineSearch: 2 02:03:18 -23.105676 0.001247 LBFGSLineSearch: 3 02:03:18 -23.105676 0.000011 LBFGSLineSearch: 4 02:03:19 -23.105676 0.000000 Minimization converged after 4 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:23 -23.304422 0.039749 LBFGSLineSearch: 1 02:03:23 -23.304742 0.038616 LBFGSLineSearch: 2 02:03:23 -23.304964 0.001547 LBFGSLineSearch: 3 02:03:24 -23.304965 0.000013 LBFGSLineSearch: 4 02:03:24 -23.304965 0.000000 Minimization converged after 4 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:28 -23.504806 0.039968 LBFGSLineSearch: 1 02:03:28 -23.505135 0.039673 LBFGSLineSearch: 2 02:03:29 -23.505378 0.003164 LBFGSLineSearch: 3 02:03:29 -23.505380 0.000026 LBFGSLineSearch: 4 02:03:29 -23.505380 0.000000 Minimization converged after 4 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:34 -23.706381 0.040200 LBFGSLineSearch: 1 02:03:34 -23.706718 0.040811 LBFGSLineSearch: 2 02:03:34 -23.706985 0.004923 LBFGSLineSearch: 3 02:03:34 -23.706990 0.000043 LBFGSLineSearch: 4 02:03:34 -23.706990 0.000007 Minimization converged after 4 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:39 -23.909222 0.040440 LBFGSLineSearch: 1 02:03:39 -23.909568 0.042029 LBFGSLineSearch: 2 02:03:39 -23.909863 0.006854 LBFGSLineSearch: 3 02:03:39 -23.909872 0.000065 LBFGSLineSearch: 4 02:03:39 -23.909872 0.000001 Minimization converged after 4 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:44 -24.113418 0.040710 LBFGSLineSearch: 1 02:03:44 -24.113775 0.043369 LBFGSLineSearch: 2 02:03:44 -24.114100 0.008972 LBFGSLineSearch: 3 02:03:44 -24.114116 0.000094 LBFGSLineSearch: 4 02:03:44 -24.114116 0.000001 Minimization converged after 4 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:49 -24.319077 0.040993 LBFGSLineSearch: 1 02:03:49 -24.319445 0.044822 LBFGSLineSearch: 2 02:03:49 -24.319806 0.011321 LBFGSLineSearch: 3 02:03:49 -24.319833 0.000134 LBFGSLineSearch: 4 02:03:50 -24.319833 0.000002 Minimization converged after 4 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:54 -24.526326 0.041300 LBFGSLineSearch: 1 02:03:54 -24.526705 0.046420 LBFGSLineSearch: 2 02:03:54 -24.527107 0.013946 LBFGSLineSearch: 3 02:03:54 -24.527150 0.000190 LBFGSLineSearch: 4 02:03:55 -24.527151 0.000003 Minimization converged after 4 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:00 -24.735320 0.041637 LBFGSLineSearch: 1 02:04:00 -24.735713 0.048193 LBFGSLineSearch: 2 02:04:00 -24.736163 0.016905 LBFGSLineSearch: 3 02:04:00 -24.736232 0.000272 LBFGSLineSearch: 4 02:04:00 -24.736232 0.000005 Minimization converged after 4 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:04 -24.946258 0.042010 LBFGSLineSearch: 1 02:04:04 -24.946666 0.050185 LBFGSLineSearch: 2 02:04:04 -24.947174 0.020282 LBFGSLineSearch: 3 02:04:04 -24.947281 0.000393 LBFGSLineSearch: 4 02:04:05 -24.947281 0.000009 Minimization converged after 4 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:09 -25.159398 0.042432 LBFGSLineSearch: 1 02:04:10 -25.159824 0.052456 LBFGSLineSearch: 2 02:04:10 -25.160571 0.001759 LBFGSLineSearch: 3 02:04:10 -25.160571 0.000019 LBFGSLineSearch: 4 02:04:10 -25.160571 0.000009 Minimization converged after 4 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:15 -25.375095 0.042896 LBFGSLineSearch: 1 02:04:15 -25.375540 0.055070 LBFGSLineSearch: 2 02:04:15 -25.376478 0.002549 LBFGSLineSearch: 3 02:04:15 -25.376479 0.000031 LBFGSLineSearch: 4 02:04:15 -25.376479 0.000002 Minimization converged after 4 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:20 -25.593863 0.043477 LBFGSLineSearch: 1 02:04:20 -25.594332 0.058246 LBFGSLineSearch: 2 02:04:20 -25.595574 0.004088 LBFGSLineSearch: 3 02:04:20 -25.595576 0.000059 LBFGSLineSearch: 4 02:04:20 -25.595576 0.000007 Minimization converged after 4 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:25 -25.816540 0.044193 LBFGSLineSearch: 1 02:04:25 -25.817040 0.062222 LBFGSLineSearch: 2 02:04:25 -25.818842 0.007847 LBFGSLineSearch: 3 02:04:25 -25.818849 0.000143 LBFGSLineSearch: 4 02:04:25 -25.818849 0.000026 LBFGSLineSearch: 5 02:04:25 -25.818849 0.000001 Minimization converged after 5 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:30 -26.044758 0.045182 LBFGSLineSearch: 1 02:04:30 -26.045301 0.067656 LBFGSLineSearch: 2 02:04:30 -26.048423 0.009060 LBFGSLineSearch: 3 02:04:30 -26.048620 0.003015 LBFGSLineSearch: 4 02:04:30 -26.048642 0.000335 LBFGSLineSearch: 5 02:04:30 -26.048643 0.000031 LBFGSLineSearch: 6 02:04:30 -26.048643 0.000002 Minimization converged after 6 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:35 -26.283736 0.047021 LBFGSLineSearch: 1 02:04:36 -26.284506 0.101849 LBFGSLineSearch: 2 02:04:36 -27.756662 0.024881 LBFGSLineSearch: 3 02:04:36 -27.756662 0.026246 LBFGSLineSearch: 4 02:04:36 -27.756719 0.002156 LBFGSLineSearch: 5 02:04:36 -27.756719 0.000000 Minimization converged after 5 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:41 -28.011326 0.050922 LBFGSLineSearch: 1 02:04:41 -28.011331 0.008888 LBFGSLineSearch: 2 02:04:42 -28.011338 0.000751 LBFGSLineSearch: 3 02:04:42 -28.011338 0.000000 Minimization converged after 3 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:46 -28.265970 0.050926 LBFGSLineSearch: 1 02:04:46 -28.265975 0.008883 LBFGSLineSearch: 2 02:04:46 -28.265982 0.000753 LBFGSLineSearch: 3 02:04:47 -28.265982 0.000000 Minimization converged after 3 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:52 -28.520638 0.050931 LBFGSLineSearch: 1 02:04:52 -28.520642 0.007961 LBFGSLineSearch: 2 02:04:52 -28.520649 0.011107 LBFGSLineSearch: 3 02:04:52 -28.520650 0.000534 LBFGSLineSearch: 4 02:04:52 -28.520650 0.000000 Minimization converged after 4 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:57 -28.775329 0.050936 LBFGSLineSearch: 1 02:04:57 -28.775334 0.009119 LBFGSLineSearch: 2 02:04:57 -28.775341 0.016219 LBFGSLineSearch: 3 02:04:57 -28.775341 0.001920 LBFGSLineSearch: 4 02:04:57 -28.775341 0.000000 Minimization converged after 4 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:02 -29.030045 0.050941 LBFGSLineSearch: 1 02:05:02 -29.030049 0.011054 LBFGSLineSearch: 2 02:05:02 -29.030056 0.018217 LBFGSLineSearch: 3 02:05:02 -29.030057 0.002945 LBFGSLineSearch: 4 02:05:02 -29.030057 0.000871 LBFGSLineSearch: 5 02:05:02 -29.030057 0.000000 Minimization converged after 5 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:07 -29.284785 0.050946 LBFGSLineSearch: 1 02:05:07 -29.284789 0.011739 LBFGSLineSearch: 2 02:05:07 -29.284796 0.018843 LBFGSLineSearch: 3 02:05:07 -29.284797 0.003341 LBFGSLineSearch: 4 02:05:07 -29.284797 0.000267 LBFGSLineSearch: 5 02:05:08 -29.284797 0.000000 Minimization converged after 5 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:13 -29.539548 0.050950 LBFGSLineSearch: 1 02:05:13 -29.539553 0.011302 LBFGSLineSearch: 2 02:05:13 -29.539559 0.018570 LBFGSLineSearch: 3 02:05:13 -29.539560 0.003112 LBFGSLineSearch: 4 02:05:13 -29.539560 0.000634 LBFGSLineSearch: 5 02:05:13 -29.539560 0.000000 Minimization converged after 5 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:18 -29.794336 0.050955 LBFGSLineSearch: 1 02:05:18 -29.794341 0.009677 LBFGSLineSearch: 2 02:05:18 -29.794347 0.017097 LBFGSLineSearch: 3 02:05:18 -29.794348 0.002241 LBFGSLineSearch: 4 02:05:18 -29.794348 0.000000 Minimization converged after 4 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:23 -30.049148 0.050960 LBFGSLineSearch: 1 02:05:23 -30.049152 0.007759 LBFGSLineSearch: 2 02:05:23 -30.049159 0.013026 LBFGSLineSearch: 3 02:05:23 -30.049160 0.000864 LBFGSLineSearch: 4 02:05:24 -30.049160 0.000000 Minimization converged after 4 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:28 -30.303983 0.050965 LBFGSLineSearch: 1 02:05:29 -30.303988 0.008674 LBFGSLineSearch: 2 02:05:29 -30.303995 0.002901 LBFGSLineSearch: 3 02:05:29 -30.303995 0.000000 Minimization converged after 3 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:34 -30.558843 0.050970 LBFGSLineSearch: 1 02:05:34 -30.558847 0.010228 LBFGSLineSearch: 2 02:05:34 -30.558854 0.014660 LBFGSLineSearch: 3 02:05:34 -30.558855 0.001289 LBFGSLineSearch: 4 02:05:34 -30.558855 0.000000 Minimization converged after 4 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:38 -30.813726 0.050974 LBFGSLineSearch: 1 02:05:38 -30.813731 0.008884 LBFGSLineSearch: 2 02:05:39 -30.813738 0.000130 LBFGSLineSearch: 3 02:05:39 -30.813738 0.000000 Minimization converged after 3 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:44 -31.068634 0.050979 LBFGSLineSearch: 1 02:05:44 -31.068638 0.008244 LBFGSLineSearch: 2 02:05:44 -31.068645 0.007986 LBFGSLineSearch: 3 02:05:44 -31.068645 0.001824 LBFGSLineSearch: 4 02:05:44 -31.068645 0.000000 Minimization converged after 4 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:48 -31.323565 0.050984 LBFGSLineSearch: 1 02:05:49 -31.323595 0.010604 LBFGSLineSearch: 2 02:05:49 -31.323612 0.007710 LBFGSLineSearch: 3 02:05:49 -31.324937 0.080578 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 3 steps. Final forces: [[ 0. 0. 0. ] [ 0.03260509 0.03260509 0.03260509] [-0.03260509 -0.03260509 0.03260509] [-0.03260509 0.03260509 -0.03260509] [ 0.03260509 -0.03260509 -0.03260509]] Final stress: [0.10436499 0.10436499 0.10436499 0. 0. 0. ] Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:53 -31.583569 0.132304 LBFGSLineSearch: 1 02:05:53 -31.585861 0.093936 LBFGSLineSearch: 2 02:05:54 -31.645167 0.236813 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 2 steps. Final forces: [[ 0. 0. 0. ] [-0.13372349 -0.13372349 -0.13372349] [ 0.13372349 0.13372349 -0.13372349] [ 0.13372349 -0.13372349 0.13372349] [-0.13372349 0.13372349 0.13372349]] Final stress: [0.1028979 0.1028979 0.1028979 0. 0. 0. ] Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:58 -31.921600 0.231616 LBFGSLineSearch: 1 02:05:59 -31.978576 0.863540 LBFGSLineSearch: 2 02:05:59 -32.086778 1.256206 LBFGSLineSearch: 3 02:05:59 -32.121372 2.561403 LBFGSLineSearch: 4 02:05:59 -32.253383 0.247729 LBFGSLineSearch: 5 02:05:59 -32.254238 0.086760 LBFGSLineSearch: 6 02:06:00 -32.254350 0.013005 LBFGSLineSearch: 7 02:06:00 -32.254352 0.000426 LBFGSLineSearch: 8 02:06:00 -32.254352 0.000024 LBFGSLineSearch: 9 02:06:00 -32.254352 0.000000 Minimization converged after 9 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:04 -32.569930 0.063115 LBFGSLineSearch: 1 02:06:04 -32.570097 0.090162 LBFGSLineSearch: 2 02:06:05 -32.570354 0.012735 LBFGSLineSearch: 3 02:06:05 -32.570360 0.000162 LBFGSLineSearch: 4 02:06:05 -32.570360 0.000000 Minimization converged after 4 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:10 -32.886802 0.063289 LBFGSLineSearch: 1 02:06:10 -32.886962 0.091623 LBFGSLineSearch: 2 02:06:10 -32.887232 0.014173 LBFGSLineSearch: 3 02:06:10 -32.887240 0.000169 LBFGSLineSearch: 4 02:06:10 -32.887240 0.000000 Minimization converged after 4 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:14 -33.204561 0.063464 LBFGSLineSearch: 1 02:06:15 -33.204685 0.050839 LBFGSLineSearch: 2 02:06:15 -33.204997 0.016974 LBFGSLineSearch: 3 02:06:15 -33.205007 0.000067 LBFGSLineSearch: 4 02:06:15 -33.205007 0.000000 Minimization converged after 4 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:20 -33.523223 0.063643 LBFGSLineSearch: 1 02:06:20 -33.523347 0.053873 LBFGSLineSearch: 2 02:06:20 -33.523667 0.018446 LBFGSLineSearch: 3 02:06:20 -33.523679 0.000071 LBFGSLineSearch: 4 02:06:20 -33.523679 0.000000 Minimization converged after 4 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:25 -33.842810 0.063826 LBFGSLineSearch: 1 02:06:25 -33.842932 0.056867 LBFGSLineSearch: 2 02:06:25 -33.843260 0.020023 LBFGSLineSearch: 3 02:06:25 -33.843275 0.000076 LBFGSLineSearch: 4 02:06:25 -33.843275 0.000000 Minimization converged after 4 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:30 -34.163341 0.064013 LBFGSLineSearch: 1 02:06:30 -34.163462 0.059826 LBFGSLineSearch: 2 02:06:30 -34.163799 0.021696 LBFGSLineSearch: 3 02:06:31 -34.163817 0.000084 LBFGSLineSearch: 4 02:06:31 -34.163817 0.000000 Minimization converged after 4 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:35 -34.484840 0.064204 LBFGSLineSearch: 1 02:06:36 -34.484960 0.062755 LBFGSLineSearch: 2 02:06:36 -34.485307 0.023462 LBFGSLineSearch: 3 02:06:36 -34.485329 0.000093 LBFGSLineSearch: 4 02:06:36 -34.485329 0.000000 Minimization converged after 4 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:40 -34.807333 0.064401 LBFGSLineSearch: 1 02:06:41 -34.807451 0.065660 LBFGSLineSearch: 2 02:06:41 -34.807809 0.025317 LBFGSLineSearch: 3 02:06:41 -34.807835 0.000104 LBFGSLineSearch: 4 02:06:41 -34.807835 0.000034 LBFGSLineSearch: 5 02:06:41 -34.807835 0.000000 Minimization converged after 5 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:46 -35.130847 0.064602 LBFGSLineSearch: 1 02:06:46 -35.130964 0.068545 LBFGSLineSearch: 2 02:06:46 -35.131333 0.027261 LBFGSLineSearch: 3 02:06:46 -35.131363 0.000117 LBFGSLineSearch: 4 02:06:46 -35.131363 0.000017 LBFGSLineSearch: 5 02:06:47 -35.131363 0.000000 Minimization converged after 5 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:51 -35.455413 0.064810 LBFGSLineSearch: 1 02:06:51 -35.455529 0.071414 LBFGSLineSearch: 2 02:06:51 -35.455908 0.029292 LBFGSLineSearch: 3 02:06:51 -35.455944 0.000132 LBFGSLineSearch: 4 02:06:51 -35.455944 0.000000 Minimization converged after 4 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:56 -35.781063 0.065024 LBFGSLineSearch: 1 02:06:56 -35.781178 0.074269 LBFGSLineSearch: 2 02:06:56 -35.781569 0.031410 LBFGSLineSearch: 3 02:06:56 -35.781611 0.000150 LBFGSLineSearch: 4 02:06:56 -35.781611 0.000001 Minimization converged after 4 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:01 -36.107832 0.065245 LBFGSLineSearch: 1 02:07:01 -36.107946 0.077117 LBFGSLineSearch: 2 02:07:01 -36.108349 0.033618 LBFGSLineSearch: 3 02:07:01 -36.108399 0.000170 LBFGSLineSearch: 4 02:07:01 -36.108399 0.000001 Minimization converged after 4 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:05 -36.435761 0.065473 LBFGSLineSearch: 1 02:07:06 -36.435874 0.079961 LBFGSLineSearch: 2 02:07:06 -36.436290 0.035917 LBFGSLineSearch: 3 02:07:06 -36.436349 0.000192 LBFGSLineSearch: 4 02:07:06 -36.436349 0.000001 Minimization converged after 4 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:11 -36.764892 0.065709 LBFGSLineSearch: 1 02:07:11 -36.765004 0.082803 LBFGSLineSearch: 2 02:07:11 -36.765433 0.038309 LBFGSLineSearch: 3 02:07:11 -36.765502 0.000218 LBFGSLineSearch: 4 02:07:11 -36.765502 0.000002 Minimization converged after 4 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:16 -37.095273 0.065955 LBFGSLineSearch: 1 02:07:16 -37.095384 0.085648 LBFGSLineSearch: 2 02:07:16 -37.095826 0.040799 LBFGSLineSearch: 3 02:07:16 -37.095907 0.000246 LBFGSLineSearch: 4 02:07:16 -37.095907 0.000002 Minimization converged after 4 steps. Pressure: -26.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:21 -37.426955 0.066210 LBFGSLineSearch: 1 02:07:21 -37.427065 0.088501 LBFGSLineSearch: 2 02:07:21 -37.427522 0.043393 LBFGSLineSearch: 3 02:07:21 -37.427617 0.000278 LBFGSLineSearch: 4 02:07:21 -37.427617 0.000003 Minimization converged after 4 steps. Pressure: -27.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:26 -37.759997 0.066477 LBFGSLineSearch: 1 02:07:26 -37.760106 0.091366 LBFGSLineSearch: 2 02:07:26 -37.760578 0.046097 LBFGSLineSearch: 3 02:07:26 -37.760689 0.000316 LBFGSLineSearch: 4 02:07:26 -37.760689 0.000003 Minimization converged after 4 steps. Pressure: -27.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:31 -38.094464 0.066756 LBFGSLineSearch: 1 02:07:31 -38.094572 0.094247 LBFGSLineSearch: 2 02:07:31 -38.095059 0.048916 LBFGSLineSearch: 3 02:07:32 -38.095190 0.000358 LBFGSLineSearch: 4 02:07:32 -38.095190 0.000004 Minimization converged after 4 steps. Pressure: -28.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:36 -38.430429 0.067049 LBFGSLineSearch: 1 02:07:37 -38.430536 0.097149 LBFGSLineSearch: 2 02:07:37 -38.431192 0.009746 LBFGSLineSearch: 3 02:07:37 -38.431193 0.000058 LBFGSLineSearch: 4 02:07:38 -38.431193 0.000000 Minimization converged after 4 steps. Pressure: -28.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:42 -38.767973 0.067356 LBFGSLineSearch: 1 02:07:42 -38.768080 0.100093 LBFGSLineSearch: 2 02:07:42 -38.768780 0.008603 LBFGSLineSearch: 3 02:07:42 -38.768781 0.000053 LBFGSLineSearch: 4 02:07:42 -38.768781 0.000000 Minimization converged after 4 steps. Pressure: -29.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:47 -39.107193 0.067682 LBFGSLineSearch: 1 02:07:47 -39.107299 0.103063 LBFGSLineSearch: 2 02:07:48 -39.108050 0.007189 LBFGSLineSearch: 3 02:07:48 -39.108051 0.000045 LBFGSLineSearch: 4 02:07:48 -39.108051 0.000000 Minimization converged after 4 steps. Pressure: -29.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:53 -39.448196 0.068029 LBFGSLineSearch: 1 02:07:53 -39.448301 0.106078 LBFGSLineSearch: 2 02:07:53 -39.449112 0.005384 LBFGSLineSearch: 3 02:07:53 -39.449112 0.000034 LBFGSLineSearch: 4 02:07:53 -39.449112 0.000000 Minimization converged after 4 steps. Pressure: -30.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:57 -39.791112 0.068400 LBFGSLineSearch: 1 02:07:57 -39.791216 0.109148 LBFGSLineSearch: 2 02:07:58 -39.792096 0.003102 LBFGSLineSearch: 3 02:07:58 -39.792096 0.000020 LBFGSLineSearch: 4 02:07:58 -39.792096 0.000000 Minimization converged after 4 steps. Pressure: -30.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:02 -40.136091 0.068799 LBFGSLineSearch: 1 02:08:03 -40.136194 0.112289 LBFGSLineSearch: 2 02:08:03 -40.137158 0.000192 LBFGSLineSearch: 3 02:08:03 -40.137158 0.000002 Minimization converged after 3 steps. Pressure: -31.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:07 -40.483318 0.069233 LBFGSLineSearch: 1 02:08:07 -40.483421 0.115527 LBFGSLineSearch: 2 02:08:07 -40.484486 0.003612 LBFGSLineSearch: 3 02:08:08 -40.484486 0.000019 LBFGSLineSearch: 4 02:08:08 -40.484486 0.000000 Minimization converged after 4 steps. Pressure: -31.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:13 -40.833022 0.069707 LBFGSLineSearch: 1 02:08:13 -40.833125 0.118860 LBFGSLineSearch: 2 02:08:13 -40.834318 0.008550 LBFGSLineSearch: 3 02:08:13 -40.834318 0.000038 LBFGSLineSearch: 4 02:08:13 -40.834318 0.000001 Minimization converged after 4 steps. Pressure: -32.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:17 -41.185497 0.070236 LBFGSLineSearch: 1 02:08:17 -41.185600 0.122349 LBFGSLineSearch: 2 02:08:18 -41.186959 0.015421 LBFGSLineSearch: 3 02:08:18 -41.186961 0.000045 LBFGSLineSearch: 4 02:08:18 -41.186961 0.000001 Minimization converged after 4 steps. Pressure: -32.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:23 -41.541136 0.070835 LBFGSLineSearch: 1 02:08:23 -41.541238 0.126035 LBFGSLineSearch: 2 02:08:23 -41.542828 0.025283 LBFGSLineSearch: 3 02:08:23 -41.542832 0.000052 LBFGSLineSearch: 4 02:08:23 -41.542832 0.000008 Minimization converged after 4 steps. Pressure: -33.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:28 -41.900499 0.071530 LBFGSLineSearch: 1 02:08:28 -41.900602 0.129987 LBFGSLineSearch: 2 02:08:28 -41.902535 0.040605 LBFGSLineSearch: 3 02:08:28 -41.902547 0.000209 LBFGSLineSearch: 4 02:08:28 -41.902547 0.000027 LBFGSLineSearch: 5 02:08:28 -41.902547 0.000000 Minimization converged after 5 steps. Pressure: -33.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:33 -42.264470 0.072384 LBFGSLineSearch: 1 02:08:33 -42.264573 0.134465 LBFGSLineSearch: 2 02:08:33 -42.267027 0.034365 LBFGSLineSearch: 3 02:08:33 -42.267130 0.001899 LBFGSLineSearch: 4 02:08:33 -42.267132 0.000139 LBFGSLineSearch: 5 02:08:33 -42.267132 0.000002 Minimization converged after 5 steps. Pressure: -34.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:38 -42.634709 0.073515 LBFGSLineSearch: 1 02:08:38 -42.634813 0.139783 LBFGSLineSearch: 2 02:08:38 -42.637952 0.038260 LBFGSLineSearch: 3 02:08:38 -42.638853 0.009071 LBFGSLineSearch: 4 02:08:38 -42.638940 0.001454 LBFGSLineSearch: 5 02:08:38 -42.638944 0.000130 LBFGSLineSearch: 6 02:08:38 -42.638944 0.000003 Minimization converged after 6 steps. Pressure: -34.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:43 -43.016396 0.075493 LBFGSLineSearch: 1 02:08:43 -43.016502 0.147892 LBFGSLineSearch: 2 02:08:43 -43.019669 0.036585 LBFGSLineSearch: 3 02:08:43 -43.019727 0.014632 LBFGSLineSearch: 4 02:08:43 -43.019729 0.000943 LBFGSLineSearch: 5 02:08:44 -43.019729 0.000003 Minimization converged after 5 steps. Pressure: -35.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:49 -43.401768 0.076411 LBFGSLineSearch: 1 02:08:49 -43.401854 0.151479 LBFGSLineSearch: 2 02:08:49 -43.402351 0.043063 LBFGSLineSearch: 3 02:08:49 -43.402381 0.003348 LBFGSLineSearch: 4 02:08:49 -43.402382 0.000579 LBFGSLineSearch: 5 02:08:49 -43.402382 0.000233 LBFGSLineSearch: 6 02:08:49 -43.402382 0.000001 Minimization converged after 6 steps. Pressure: -35.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:54 -43.785555 0.076635 LBFGSLineSearch: 1 02:08:54 -43.785627 0.152383 LBFGSLineSearch: 2 02:08:54 -43.785961 0.008179 LBFGSLineSearch: 3 02:08:54 -43.785962 0.000912 LBFGSLineSearch: 4 02:08:54 -43.785962 0.000006 Minimization converged after 4 steps. Pressure: -36.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:59 -44.169914 0.076796 LBFGSLineSearch: 1 02:08:59 -44.169997 0.099103 LBFGSLineSearch: 2 02:08:59 -44.170217 0.014391 LBFGSLineSearch: 3 02:08:59 -44.170231 0.001439 LBFGSLineSearch: 4 02:08:59 -44.170231 0.000033 LBFGSLineSearch: 5 02:08:59 -44.170231 0.000001 Minimization converged after 5 steps. Pressure: -36.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:04 -44.554798 0.076914 LBFGSLineSearch: 1 02:09:04 -44.554877 0.094110 LBFGSLineSearch: 2 02:09:04 -44.555033 0.030134 LBFGSLineSearch: 3 02:09:04 -44.555063 0.001543 LBFGSLineSearch: 4 02:09:04 -44.555063 0.000047 LBFGSLineSearch: 5 02:09:04 -44.555063 0.000001 Minimization converged after 5 steps. Pressure: -37.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:10 -44.940148 0.077017 LBFGSLineSearch: 1 02:09:10 -44.940223 0.089986 LBFGSLineSearch: 2 02:09:10 -44.940378 0.004873 LBFGSLineSearch: 3 02:09:10 -44.940378 0.000057 LBFGSLineSearch: 4 02:09:10 -44.940378 0.000001 Minimization converged after 4 steps. Pressure: -37.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:15 -45.325915 0.077108 LBFGSLineSearch: 1 02:09:15 -45.325988 0.086477 LBFGSLineSearch: 2 02:09:15 -45.326121 0.003926 LBFGSLineSearch: 3 02:09:15 -45.326121 0.000815 LBFGSLineSearch: 4 02:09:15 -45.326121 0.000001 Minimization converged after 4 steps. Pressure: -38.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:20 -45.712063 0.077188 LBFGSLineSearch: 1 02:09:20 -45.712133 0.083396 LBFGSLineSearch: 2 02:09:20 -45.712249 0.003240 LBFGSLineSearch: 3 02:09:21 -45.712249 0.001339 LBFGSLineSearch: 4 02:09:21 -45.712249 0.000000 Minimization converged after 4 steps. Pressure: -38.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:26 -46.098558 0.077261 LBFGSLineSearch: 1 02:09:26 -46.098626 0.080641 LBFGSLineSearch: 2 02:09:26 -46.098728 0.002698 LBFGSLineSearch: 3 02:09:26 -46.098728 0.000008 Minimization converged after 3 steps. Pressure: -39.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:31 -46.485374 0.077337 LBFGSLineSearch: 1 02:09:31 -46.485440 0.078166 LBFGSLineSearch: 2 02:09:31 -46.485532 0.002263 LBFGSLineSearch: 3 02:09:31 -46.485532 0.000006 Minimization converged after 3 steps. Pressure: -39.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:36 -46.872490 0.077397 LBFGSLineSearch: 1 02:09:36 -46.872554 0.076519 LBFGSLineSearch: 2 02:09:36 -46.872637 0.001502 LBFGSLineSearch: 3 02:09:36 -46.872637 0.000012 LBFGSLineSearch: 4 02:09:37 -46.872637 0.000000 Minimization converged after 4 steps. Pressure: -40.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:42 -47.259886 0.077450 LBFGSLineSearch: 1 02:09:42 -47.259948 0.074445 LBFGSLineSearch: 2 02:09:42 -47.260024 0.001291 LBFGSLineSearch: 3 02:09:42 -47.260024 0.000010 Minimization converged after 3 steps. Pressure: -40.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:47 -47.647547 0.077507 LBFGSLineSearch: 1 02:09:47 -47.647608 0.072560 LBFGSLineSearch: 2 02:09:47 -47.647677 0.001117 LBFGSLineSearch: 3 02:09:47 -47.647677 0.000008 Minimization converged after 3 steps. Pressure: -41.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:52 -48.035458 0.077558 LBFGSLineSearch: 1 02:09:52 -48.035518 0.070805 LBFGSLineSearch: 2 02:09:52 -48.035582 0.000973 LBFGSLineSearch: 3 02:09:52 -48.035582 0.000007 Minimization converged after 3 steps. Pressure: -41.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:57 -48.423608 0.077607 LBFGSLineSearch: 1 02:09:57 -48.423666 0.069181 LBFGSLineSearch: 2 02:09:57 -48.423725 0.000853 LBFGSLineSearch: 3 02:09:57 -48.423725 0.000005 Minimization converged after 3 steps. Pressure: -42.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:02 -48.811985 0.077653 LBFGSLineSearch: 1 02:10:02 -48.812042 0.067671 LBFGSLineSearch: 2 02:10:02 -48.812097 0.000750 LBFGSLineSearch: 3 02:10:02 -48.812097 0.000005 Minimization converged after 3 steps. Pressure: -42.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:07 -49.200580 0.077698 LBFGSLineSearch: 1 02:10:07 -49.200636 0.066264 LBFGSLineSearch: 2 02:10:08 -49.200688 0.000663 LBFGSLineSearch: 3 02:10:08 -49.200688 0.000004 Minimization converged after 3 steps. Pressure: -43.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:13 -49.589384 0.077740 LBFGSLineSearch: 1 02:10:13 -49.589439 0.064948 LBFGSLineSearch: 2 02:10:13 -49.589488 0.000588 LBFGSLineSearch: 3 02:10:13 -49.589488 0.000003 Minimization converged after 3 steps. Pressure: -43.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:18 -49.978390 0.077781 LBFGSLineSearch: 1 02:10:18 -49.978444 0.063713 LBFGSLineSearch: 2 02:10:18 -49.978489 0.000526 LBFGSLineSearch: 3 02:10:18 -49.978489 0.000003 Minimization converged after 3 steps. Pressure: -44.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:23 -50.367590 0.077821 LBFGSLineSearch: 1 02:10:23 -50.367643 0.062553 LBFGSLineSearch: 2 02:10:23 -50.367686 0.000474 LBFGSLineSearch: 3 02:10:23 -50.367686 0.000002 Minimization converged after 3 steps. Pressure: -44.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:28 -50.756977 0.077859 LBFGSLineSearch: 1 02:10:28 -50.757030 0.061461 LBFGSLineSearch: 2 02:10:28 -50.757070 0.000428 LBFGSLineSearch: 3 02:10:28 -50.757070 0.000002 Minimization converged after 3 steps. Pressure: -45.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:32 -51.146547 0.077896 LBFGSLineSearch: 1 02:10:32 -51.146598 0.060429 LBFGSLineSearch: 2 02:10:33 -51.146637 0.000387 LBFGSLineSearch: 3 02:10:33 -51.146637 0.000002 Minimization converged after 3 steps. Pressure: -45.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:38 -51.536293 0.077932 LBFGSLineSearch: 1 02:10:38 -51.536344 0.059454 LBFGSLineSearch: 2 02:10:38 -51.536381 0.000350 LBFGSLineSearch: 3 02:10:38 -51.536381 0.000002 Minimization converged after 3 steps. Pressure: -46.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:42 -51.926211 0.077967 LBFGSLineSearch: 1 02:10:42 -51.926261 0.058531 LBFGSLineSearch: 2 02:10:42 -51.926296 0.000316 LBFGSLineSearch: 3 02:10:43 -51.926296 0.000001 Minimization converged after 3 steps. Pressure: -46.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:48 -52.316296 0.078000 LBFGSLineSearch: 1 02:10:48 -52.316345 0.057655 LBFGSLineSearch: 2 02:10:48 -52.316379 0.000286 LBFGSLineSearch: 3 02:10:48 -52.316379 0.000001 Minimization converged after 3 steps. Pressure: -47.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:53 -52.706543 0.078033 LBFGSLineSearch: 1 02:10:53 -52.706592 0.056823 LBFGSLineSearch: 2 02:10:53 -52.706624 0.000259 LBFGSLineSearch: 3 02:10:53 -52.706624 0.000001 Minimization converged after 3 steps. Pressure: -47.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:58 -53.096949 0.078065 LBFGSLineSearch: 1 02:10:58 -53.096997 0.056032 LBFGSLineSearch: 2 02:10:58 -53.097028 0.000234 LBFGSLineSearch: 3 02:10:59 -53.097028 0.000001 Minimization converged after 3 steps. Pressure: -48.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:04 -53.487510 0.078097 LBFGSLineSearch: 1 02:11:04 -53.487557 0.055279 LBFGSLineSearch: 2 02:11:04 -53.487587 0.000211 LBFGSLineSearch: 3 02:11:04 -53.487587 0.000001 Minimization converged after 3 steps. Pressure: -48.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:09 -53.878222 0.078127 LBFGSLineSearch: 1 02:11:09 -53.878269 0.054562 LBFGSLineSearch: 2 02:11:09 -53.878298 0.000191 LBFGSLineSearch: 3 02:11:10 -53.878298 0.000001 Minimization converged after 3 steps. Pressure: -49.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:15 -54.269083 0.078157 LBFGSLineSearch: 1 02:11:15 -54.269129 0.053877 LBFGSLineSearch: 2 02:11:15 -54.269157 0.000172 LBFGSLineSearch: 3 02:11:15 -54.269157 0.000001 Minimization converged after 3 steps. Pressure: -49.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:20 -54.660089 0.078187 LBFGSLineSearch: 1 02:11:20 -54.660134 0.053224 LBFGSLineSearch: 2 02:11:20 -54.660161 0.000154 LBFGSLineSearch: 3 02:11:20 -54.660161 0.000001 Minimization converged after 3 steps. Pressure: -50.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:25 -55.051237 0.078215 LBFGSLineSearch: 1 02:11:25 -55.051282 0.052600 LBFGSLineSearch: 2 02:11:25 -55.051308 0.000138 LBFGSLineSearch: 3 02:11:26 -55.051308 0.000000 Minimization converged after 3 steps. Pressure: -50.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:30 -55.442525 0.078244 LBFGSLineSearch: 1 02:11:30 -55.442569 0.052003 LBFGSLineSearch: 2 02:11:30 -55.442594 0.000123 LBFGSLineSearch: 3 02:11:30 -55.442594 0.000000 Minimization converged after 3 steps. Pressure: -51.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:35 -55.833949 0.078271 LBFGSLineSearch: 1 02:11:35 -55.833994 0.051432 LBFGSLineSearch: 2 02:11:35 -55.834018 0.000110 LBFGSLineSearch: 3 02:11:36 -55.834018 0.000000 Minimization converged after 3 steps. Pressure: -51.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:40 -56.225509 0.078298 LBFGSLineSearch: 1 02:11:40 -56.225553 0.050885 LBFGSLineSearch: 2 02:11:40 -56.225576 0.000097 LBFGSLineSearch: 3 02:11:41 -56.225576 0.000000 Minimization converged after 3 steps. Pressure: -52.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:45 -56.617201 0.078325 LBFGSLineSearch: 1 02:11:45 -56.617244 0.050362 LBFGSLineSearch: 2 02:11:46 -56.617267 0.000085 LBFGSLineSearch: 3 02:11:46 -56.617267 0.000000 Minimization converged after 3 steps. Pressure: -52.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:50 -57.009023 0.078351 LBFGSLineSearch: 1 02:11:50 -57.009066 0.049861 LBFGSLineSearch: 2 02:11:50 -57.009088 0.000074 LBFGSLineSearch: 3 02:11:51 -57.009088 0.000000 Minimization converged after 3 steps. Pressure: -53.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:56 -57.400974 0.078377 LBFGSLineSearch: 1 02:11:56 -57.401016 0.049380 LBFGSLineSearch: 2 02:11:56 -57.401037 0.000064 LBFGSLineSearch: 3 02:11:56 -57.401037 0.000000 Minimization converged after 3 steps. Pressure: -53.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:01 -57.793050 0.078403 LBFGSLineSearch: 1 02:12:01 -57.793092 0.048919 LBFGSLineSearch: 2 02:12:01 -57.793113 0.000055 LBFGSLineSearch: 3 02:12:01 -57.793113 0.000000 Minimization converged after 3 steps. Pressure: -54.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:06 -58.185252 0.078428 LBFGSLineSearch: 1 02:12:06 -58.185293 0.048477 LBFGSLineSearch: 2 02:12:06 -58.185313 0.000046 LBFGSLineSearch: 3 02:12:06 -58.185313 0.000000 Minimization converged after 3 steps. Pressure: -54.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:11 -58.577575 0.078452 LBFGSLineSearch: 1 02:12:11 -58.577617 0.048053 LBFGSLineSearch: 2 02:12:11 -58.577637 0.000038 LBFGSLineSearch: 3 02:12:11 -58.577637 0.000000 Minimization converged after 3 steps. Pressure: -55.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:17 -58.970021 0.078477 LBFGSLineSearch: 1 02:12:17 -58.970062 0.047646 LBFGSLineSearch: 2 02:12:17 -58.970081 0.000030 LBFGSLineSearch: 3 02:12:17 -58.970081 0.000000 Minimization converged after 3 steps. Pressure: -55.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:22 -59.362585 0.078501 LBFGSLineSearch: 1 02:12:23 -59.362626 0.047256 LBFGSLineSearch: 2 02:12:23 -59.362645 0.000023 LBFGSLineSearch: 3 02:12:23 -59.362645 0.000000 Minimization converged after 3 steps. Pressure: -56.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:28 -59.755268 0.078525 LBFGSLineSearch: 1 02:12:28 -59.755308 0.046881 LBFGSLineSearch: 2 02:12:28 -59.755326 0.000016 LBFGSLineSearch: 3 02:12:28 -59.755326 0.000000 Minimization converged after 3 steps. Pressure: -56.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:33 -60.148067 0.078548 LBFGSLineSearch: 1 02:12:33 -60.148107 0.046521 LBFGSLineSearch: 2 02:12:33 -60.148125 0.000010 LBFGSLineSearch: 3 02:12:33 -60.148125 0.000000 Minimization converged after 3 steps. Pressure: -57.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:39 -60.540981 0.078571 LBFGSLineSearch: 1 02:12:39 -60.541021 0.046176 LBFGSLineSearch: 2 02:12:39 -60.541038 0.000005 Minimization converged after 2 steps. Pressure: -57.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:44 -60.934009 0.078590 LBFGSLineSearch: 1 02:12:44 -60.934049 0.045845 LBFGSLineSearch: 2 02:12:44 -60.934066 0.000001 Minimization converged after 2 steps. Pressure: -58.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:49 -61.327150 0.078618 LBFGSLineSearch: 1 02:12:49 -61.327189 0.045528 LBFGSLineSearch: 2 02:12:49 -61.327206 0.000006 Minimization converged after 2 steps. Pressure: -58.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:54 -61.720402 0.078646 LBFGSLineSearch: 1 02:12:54 -61.720442 0.045225 LBFGSLineSearch: 2 02:12:54 -61.720458 0.000011 LBFGSLineSearch: 3 02:12:54 -61.720458 0.000000 Minimization converged after 3 steps. Pressure: -59.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:59 -62.113765 0.078661 LBFGSLineSearch: 1 02:12:59 -62.113804 0.044930 LBFGSLineSearch: 2 02:12:59 -62.113820 0.000016 LBFGSLineSearch: 3 02:12:59 -62.113820 0.000000 Minimization converged after 3 steps. Pressure: -59.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:04 -62.507237 0.078683 LBFGSLineSearch: 1 02:13:04 -62.507276 0.044650 LBFGSLineSearch: 2 02:13:04 -62.507291 0.000020 LBFGSLineSearch: 3 02:13:04 -62.507291 0.000000 Minimization converged after 3 steps. Pressure: -60.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:09 -62.900817 0.078705 LBFGSLineSearch: 1 02:13:10 -62.900855 0.044382 LBFGSLineSearch: 2 02:13:10 -62.900871 0.000024 LBFGSLineSearch: 3 02:13:10 -62.900871 0.000000 Minimization converged after 3 steps. Pressure: -60.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:15 -63.294504 0.078727 LBFGSLineSearch: 1 02:13:15 -63.294542 0.044125 LBFGSLineSearch: 2 02:13:15 -63.294558 0.000028 LBFGSLineSearch: 3 02:13:15 -63.294558 0.000000 Minimization converged after 3 steps. Pressure: -61.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:20 -63.688298 0.078748 LBFGSLineSearch: 1 02:13:20 -63.688336 0.043879 LBFGSLineSearch: 2 02:13:20 -63.688351 0.000031 LBFGSLineSearch: 3 02:13:20 -63.688351 0.000000 Minimization converged after 3 steps. Pressure: -61.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:25 -64.082197 0.078769 LBFGSLineSearch: 1 02:13:25 -64.082234 0.043643 LBFGSLineSearch: 2 02:13:25 -64.082249 0.000035 LBFGSLineSearch: 3 02:13:25 -64.082249 0.000000 Minimization converged after 3 steps. Pressure: -62.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:31 -64.476200 0.078790 LBFGSLineSearch: 1 02:13:31 -64.476238 0.043418 LBFGSLineSearch: 2 02:13:31 -64.476252 0.000038 LBFGSLineSearch: 3 02:13:31 -64.476252 0.000000 Minimization converged after 3 steps. Pressure: -62.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:35 -64.870307 0.078811 LBFGSLineSearch: 1 02:13:36 -64.870344 0.043203 LBFGSLineSearch: 2 02:13:36 -64.870359 0.000041 LBFGSLineSearch: 3 02:13:36 -64.870359 0.000000 Minimization converged after 3 steps. Pressure: -63.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:41 -65.264517 0.078832 LBFGSLineSearch: 1 02:13:41 -65.264554 0.042998 LBFGSLineSearch: 2 02:13:41 -65.264568 0.000044 LBFGSLineSearch: 3 02:13:41 -65.264568 0.000000 Minimization converged after 3 steps. Pressure: -63.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:45 -65.658829 0.078852 LBFGSLineSearch: 1 02:13:46 -65.658866 0.042803 LBFGSLineSearch: 2 02:13:46 -65.658880 0.000046 LBFGSLineSearch: 3 02:13:46 -65.658880 0.000000 Minimization converged after 3 steps. Pressure: -64.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:51 -66.053242 0.078872 LBFGSLineSearch: 1 02:13:51 -66.053279 0.042616 LBFGSLineSearch: 2 02:13:51 -66.053293 0.000049 LBFGSLineSearch: 3 02:13:51 -66.053293 0.000000 Minimization converged after 3 steps. Pressure: -64.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:56 -66.447756 0.078893 LBFGSLineSearch: 1 02:13:57 -66.447793 0.042439 LBFGSLineSearch: 2 02:13:57 -66.447806 0.000051 LBFGSLineSearch: 3 02:13:57 -66.447806 0.000000 Minimization converged after 3 steps. Pressure: -65.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:02 -66.842370 0.078913 LBFGSLineSearch: 1 02:14:02 -66.842406 0.042271 LBFGSLineSearch: 2 02:14:02 -66.842420 0.000053 LBFGSLineSearch: 3 02:14:02 -66.842420 0.000000 Minimization converged after 3 steps. Pressure: -65.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:07 -67.237083 0.078933 LBFGSLineSearch: 1 02:14:07 -67.237120 0.042112 LBFGSLineSearch: 2 02:14:07 -67.237133 0.000056 LBFGSLineSearch: 3 02:14:07 -67.237133 0.000000 Minimization converged after 3 steps. Pressure: -66.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:12 -67.631895 0.078952 LBFGSLineSearch: 1 02:14:12 -67.631931 0.041961 LBFGSLineSearch: 2 02:14:12 -67.631945 0.000058 LBFGSLineSearch: 3 02:14:12 -67.631945 0.000000 Minimization converged after 3 steps. Pressure: -66.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:17 -68.026806 0.078972 LBFGSLineSearch: 1 02:14:17 -68.026842 0.041819 LBFGSLineSearch: 2 02:14:18 -68.026855 0.000060 LBFGSLineSearch: 3 02:14:18 -68.026855 0.000000 Minimization converged after 3 steps. Pressure: -67.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:22 -68.421813 0.078992 LBFGSLineSearch: 1 02:14:23 -68.421849 0.041685 LBFGSLineSearch: 2 02:14:23 -68.421862 0.000061 LBFGSLineSearch: 3 02:14:23 -68.421862 0.000000 Minimization converged after 3 steps. Pressure: -67.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:28 -68.816918 0.079011 LBFGSLineSearch: 1 02:14:28 -68.816954 0.041559 LBFGSLineSearch: 2 02:14:28 -68.816967 0.000063 LBFGSLineSearch: 3 02:14:28 -68.816967 0.000000 Minimization converged after 3 steps. Pressure: -68.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:33 -69.212120 0.079031 LBFGSLineSearch: 1 02:14:33 -69.212156 0.041441 LBFGSLineSearch: 2 02:14:33 -69.212168 0.000065 LBFGSLineSearch: 3 02:14:33 -69.212168 0.000000 Minimization converged after 3 steps. Pressure: -68.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:38 -69.607418 0.079050 LBFGSLineSearch: 1 02:14:38 -69.607453 0.041331 LBFGSLineSearch: 2 02:14:38 -69.607466 0.000067 LBFGSLineSearch: 3 02:14:38 -69.607466 0.000000 Minimization converged after 3 steps. Pressure: -69.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:43 -70.002811 0.079069 LBFGSLineSearch: 1 02:14:43 -70.002846 0.041228 LBFGSLineSearch: 2 02:14:43 -70.002859 0.000068 LBFGSLineSearch: 3 02:14:43 -70.002859 0.000000 Minimization converged after 3 steps. Pressure: -69.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:49 -70.398300 0.079088 LBFGSLineSearch: 1 02:14:49 -70.398335 0.041134 LBFGSLineSearch: 2 02:14:49 -70.398347 0.000070 LBFGSLineSearch: 3 02:14:49 -70.398347 0.000000 Minimization converged after 3 steps. Pressure: -70.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:54 -70.793883 0.079107 LBFGSLineSearch: 1 02:14:54 -70.793918 0.041046 LBFGSLineSearch: 2 02:14:54 -70.793930 0.000071 LBFGSLineSearch: 3 02:14:54 -70.793930 0.000000 Minimization converged after 3 steps. Pressure: -70.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:59 -71.189561 0.079126 LBFGSLineSearch: 1 02:14:59 -71.189596 0.040967 LBFGSLineSearch: 2 02:14:59 -71.189608 0.000073 LBFGSLineSearch: 3 02:14:59 -71.189608 0.000000 Minimization converged after 3 steps. Pressure: -71.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:04 -71.585333 0.079145 LBFGSLineSearch: 1 02:15:04 -71.585368 0.040895 LBFGSLineSearch: 2 02:15:04 -71.585380 0.000074 LBFGSLineSearch: 3 02:15:04 -71.585380 0.000000 Minimization converged after 3 steps. Pressure: -71.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:09 -71.981199 0.079164 LBFGSLineSearch: 1 02:15:09 -71.981234 0.040830 LBFGSLineSearch: 2 02:15:09 -71.981246 0.000075 LBFGSLineSearch: 3 02:15:10 -71.981246 0.000000 Minimization converged after 3 steps. Pressure: -72.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:15 -72.377158 0.079182 LBFGSLineSearch: 1 02:15:15 -72.377193 0.040772 LBFGSLineSearch: 2 02:15:15 -72.377205 0.000077 LBFGSLineSearch: 3 02:15:15 -72.377205 0.000000 Minimization converged after 3 steps. Pressure: -72.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:19 -72.773210 0.079201 LBFGSLineSearch: 1 02:15:20 -72.773245 0.040722 LBFGSLineSearch: 2 02:15:20 -72.773257 0.000078 LBFGSLineSearch: 3 02:15:20 -72.773257 0.000000 Minimization converged after 3 steps. Pressure: -73.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:24 -73.169356 0.079220 LBFGSLineSearch: 1 02:15:24 -73.169390 0.040679 LBFGSLineSearch: 2 02:15:25 -73.169402 0.000079 LBFGSLineSearch: 3 02:15:25 -73.169402 0.000000 Minimization converged after 3 steps. Pressure: -73.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:29 -73.565593 0.079238 LBFGSLineSearch: 1 02:15:29 -73.565628 0.040643 LBFGSLineSearch: 2 02:15:29 -73.565640 0.000081 LBFGSLineSearch: 3 02:15:29 -73.565640 0.000000 Minimization converged after 3 steps. Pressure: -74.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:34 -73.961924 0.079257 LBFGSLineSearch: 1 02:15:34 -73.961958 0.040614 LBFGSLineSearch: 2 02:15:34 -73.961970 0.000082 LBFGSLineSearch: 3 02:15:34 -73.961970 0.000000 Minimization converged after 3 steps. Pressure: -74.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:39 -74.358346 0.079275 LBFGSLineSearch: 1 02:15:39 -74.358380 0.040593 LBFGSLineSearch: 2 02:15:39 -74.358392 0.000083 LBFGSLineSearch: 3 02:15:39 -74.358392 0.000000 Minimization converged after 3 steps. Pressure: -75.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:44 -74.754860 0.079294 LBFGSLineSearch: 1 02:15:44 -74.754894 0.040578 LBFGSLineSearch: 2 02:15:44 -74.754906 0.000085 LBFGSLineSearch: 3 02:15:44 -74.754906 0.000000 Minimization converged after 3 steps. Pressure: -75.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:49 -75.151466 0.079312 LBFGSLineSearch: 1 02:15:49 -75.151500 0.040570 LBFGSLineSearch: 2 02:15:49 -75.151512 0.000086 LBFGSLineSearch: 3 02:15:50 -75.151512 0.000000 Minimization converged after 3 steps. Pressure: -76.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:54 -75.548164 0.079330 LBFGSLineSearch: 1 02:15:55 -75.548198 0.040570 LBFGSLineSearch: 2 02:15:55 -75.548210 0.000087 LBFGSLineSearch: 3 02:15:55 -75.548210 0.000000 Minimization converged after 3 steps. Pressure: -76.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:59 -75.944953 0.079349 LBFGSLineSearch: 1 02:15:59 -75.944987 0.040576 LBFGSLineSearch: 2 02:15:59 -75.944999 0.000089 LBFGSLineSearch: 3 02:16:00 -75.944999 0.000000 Minimization converged after 3 steps. Pressure: -77.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:04 -76.341834 0.079367 LBFGSLineSearch: 1 02:16:04 -76.341868 0.040590 LBFGSLineSearch: 2 02:16:04 -76.341880 0.000090 LBFGSLineSearch: 3 02:16:04 -76.341880 0.000000 Minimization converged after 3 steps. Pressure: -77.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:09 -76.738806 0.079385 LBFGSLineSearch: 1 02:16:09 -76.738840 0.040610 LBFGSLineSearch: 2 02:16:09 -76.738851 0.000092 LBFGSLineSearch: 3 02:16:09 -76.738851 0.000000 Minimization converged after 3 steps. Pressure: -78.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:14 -77.135869 0.079403 LBFGSLineSearch: 1 02:16:14 -77.135903 0.040638 LBFGSLineSearch: 2 02:16:14 -77.135914 0.000093 LBFGSLineSearch: 3 02:16:14 -77.135914 0.000000 Minimization converged after 3 steps. Pressure: -78.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:18 -77.533023 0.079422 LBFGSLineSearch: 1 02:16:19 -77.533057 0.040673 LBFGSLineSearch: 2 02:16:19 -77.533069 0.000095 LBFGSLineSearch: 3 02:16:19 -77.533069 0.000000 Minimization converged after 3 steps. Pressure: -79.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:24 -77.930268 0.079440 LBFGSLineSearch: 1 02:16:24 -77.930302 0.040715 LBFGSLineSearch: 2 02:16:24 -77.930314 0.000097 LBFGSLineSearch: 3 02:16:24 -77.930314 0.000000 Minimization converged after 3 steps. Pressure: -79.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:29 -78.327605 0.079458 LBFGSLineSearch: 1 02:16:29 -78.327638 0.040765 LBFGSLineSearch: 2 02:16:29 -78.327650 0.000098 LBFGSLineSearch: 3 02:16:29 -78.327650 0.000000 Minimization converged after 3 steps. Pressure: -80.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:34 -78.725032 0.079476 LBFGSLineSearch: 1 02:16:35 -78.725065 0.040821 LBFGSLineSearch: 2 02:16:35 -78.725078 0.000100 LBFGSLineSearch: 3 02:16:35 -78.725078 0.000000 Minimization converged after 3 steps. Pressure: -80.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:40 -79.122550 0.079495 LBFGSLineSearch: 1 02:16:40 -79.122584 0.040885 LBFGSLineSearch: 2 02:16:40 -79.122596 0.000102 LBFGSLineSearch: 3 02:16:40 -79.122596 0.000000 Minimization converged after 3 steps. Pressure: -81.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:45 -79.520160 0.079513 LBFGSLineSearch: 1 02:16:45 -79.520193 0.040957 LBFGSLineSearch: 2 02:16:45 -79.520206 0.000104 LBFGSLineSearch: 3 02:16:45 -79.520206 0.000000 Minimization converged after 3 steps. Pressure: -81.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:49 -79.917861 0.079531 LBFGSLineSearch: 1 02:16:49 -79.917894 0.041036 LBFGSLineSearch: 2 02:16:49 -79.917906 0.000106 LBFGSLineSearch: 3 02:16:50 -79.917906 0.000000 Minimization converged after 3 steps. Pressure: -82.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:54 -80.315653 0.079549 LBFGSLineSearch: 1 02:16:54 -80.315686 0.041123 LBFGSLineSearch: 2 02:16:54 -80.315699 0.000108 LBFGSLineSearch: 3 02:16:54 -80.315699 0.000000 Minimization converged after 3 steps. Pressure: -82.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:59 -80.713536 0.079568 LBFGSLineSearch: 1 02:16:59 -80.713569 0.041217 LBFGSLineSearch: 2 02:16:59 -80.713582 0.000111 LBFGSLineSearch: 3 02:16:59 -80.713582 0.000000 Minimization converged after 3 steps. Pressure: -83.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:04 -81.111511 0.079586 LBFGSLineSearch: 1 02:17:04 -81.111544 0.041319 LBFGSLineSearch: 2 02:17:04 -81.111557 0.000113 LBFGSLineSearch: 3 02:17:04 -81.111557 0.000000 Minimization converged after 3 steps. Pressure: -83.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:08 -81.509578 0.079604 LBFGSLineSearch: 1 02:17:08 -81.509611 0.041429 LBFGSLineSearch: 2 02:17:08 -81.509624 0.000116 LBFGSLineSearch: 3 02:17:08 -81.509624 0.000000 Minimization converged after 3 steps. Pressure: -84.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:13 -81.907736 0.079623 LBFGSLineSearch: 1 02:17:13 -81.907770 0.041548 LBFGSLineSearch: 2 02:17:13 -81.907782 0.000118 LBFGSLineSearch: 3 02:17:13 -81.907782 0.000000 Minimization converged after 3 steps. Pressure: -84.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:18 -82.305987 0.079641 LBFGSLineSearch: 1 02:17:18 -82.306020 0.041675 LBFGSLineSearch: 2 02:17:18 -82.306033 0.000121 LBFGSLineSearch: 3 02:17:18 -82.306033 0.000000 Minimization converged after 3 steps. Pressure: -85.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:22 -82.704330 0.079659 LBFGSLineSearch: 1 02:17:23 -82.704363 0.041810 LBFGSLineSearch: 2 02:17:23 -82.704376 0.000124 LBFGSLineSearch: 3 02:17:23 -82.704376 0.000000 Minimization converged after 3 steps. Pressure: -85.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:27 -83.102765 0.079678 LBFGSLineSearch: 1 02:17:27 -83.102798 0.041954 LBFGSLineSearch: 2 02:17:28 -83.102812 0.000128 LBFGSLineSearch: 3 02:17:28 -83.102812 0.000000 Minimization converged after 3 steps. Pressure: -86.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:32 -83.501294 0.079696 LBFGSLineSearch: 1 02:17:32 -83.501327 0.042107 LBFGSLineSearch: 2 02:17:32 -83.501340 0.000131 LBFGSLineSearch: 3 02:17:32 -83.501340 0.000000 Minimization converged after 3 steps. Pressure: -86.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:36 -83.899915 0.079715 LBFGSLineSearch: 1 02:17:36 -83.899948 0.042270 LBFGSLineSearch: 2 02:17:37 -83.899962 0.000135 LBFGSLineSearch: 3 02:17:37 -83.899962 0.000000 Minimization converged after 3 steps. Pressure: -87.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:41 -84.298631 0.079734 LBFGSLineSearch: 1 02:17:41 -84.298664 0.042442 LBFGSLineSearch: 2 02:17:41 -84.298678 0.000139 LBFGSLineSearch: 3 02:17:41 -84.298678 0.000000 Minimization converged after 3 steps. Pressure: -87.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:45 -84.697440 0.079752 LBFGSLineSearch: 1 02:17:45 -84.697473 0.042624 LBFGSLineSearch: 2 02:17:45 -84.697487 0.000144 LBFGSLineSearch: 3 02:17:45 -84.697487 0.000000 Minimization converged after 3 steps. Pressure: -88.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:50 -85.096344 0.079771 LBFGSLineSearch: 1 02:17:50 -85.096376 0.042816 LBFGSLineSearch: 2 02:17:50 -85.096391 0.000148 LBFGSLineSearch: 3 02:17:50 -85.096391 0.000000 Minimization converged after 3 steps. Pressure: -88.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:55 -85.495342 0.079790 LBFGSLineSearch: 1 02:17:55 -85.495375 0.043019 LBFGSLineSearch: 2 02:17:55 -85.495390 0.000153 LBFGSLineSearch: 3 02:17:55 -85.495390 0.000000 Minimization converged after 3 steps. Pressure: -89.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:59 -85.894436 0.079809 LBFGSLineSearch: 1 02:17:59 -85.894469 0.043234 LBFGSLineSearch: 2 02:17:59 -85.894484 0.000159 LBFGSLineSearch: 3 02:18:00 -85.894484 0.000000 Minimization converged after 3 steps. Pressure: -89.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:04 -86.293626 0.079828 LBFGSLineSearch: 1 02:18:04 -86.293659 0.043461 LBFGSLineSearch: 2 02:18:04 -86.293675 0.000165 LBFGSLineSearch: 3 02:18:04 -86.293675 0.000000 Minimization converged after 3 steps. Pressure: -90.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:09 -86.692913 0.079848 LBFGSLineSearch: 1 02:18:09 -86.692946 0.043700 LBFGSLineSearch: 2 02:18:09 -86.692962 0.000172 LBFGSLineSearch: 3 02:18:09 -86.692962 0.000000 Minimization converged after 3 steps. Pressure: -90.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:13 -87.092298 0.079867 LBFGSLineSearch: 1 02:18:14 -87.092331 0.043952 LBFGSLineSearch: 2 02:18:14 -87.092347 0.000179 LBFGSLineSearch: 3 02:18:14 -87.092347 0.000000 Minimization converged after 3 steps. Pressure: -91.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:18 -87.491780 0.079887 LBFGSLineSearch: 1 02:18:18 -87.491813 0.044218 LBFGSLineSearch: 2 02:18:18 -87.491830 0.000187 LBFGSLineSearch: 3 02:18:18 -87.491830 0.000000 Minimization converged after 3 steps. Pressure: -91.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:23 -87.891362 0.079907 LBFGSLineSearch: 1 02:18:23 -87.891395 0.044500 LBFGSLineSearch: 2 02:18:23 -87.891412 0.000196 LBFGSLineSearch: 3 02:18:23 -87.891412 0.000000 Minimization converged after 3 steps. Pressure: -92.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:27 -88.291044 0.079926 LBFGSLineSearch: 1 02:18:27 -88.291077 0.044798 LBFGSLineSearch: 2 02:18:27 -88.291094 0.000207 LBFGSLineSearch: 3 02:18:27 -88.291094 0.000000 Minimization converged after 3 steps. Pressure: -92.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:31 -88.690827 0.079947 LBFGSLineSearch: 1 02:18:32 -88.690860 0.045114 LBFGSLineSearch: 2 02:18:32 -88.690878 0.000218 LBFGSLineSearch: 3 02:18:32 -88.690878 0.000000 Minimization converged after 3 steps. Pressure: -93.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:36 -89.090713 0.079967 LBFGSLineSearch: 1 02:18:36 -89.090746 0.045449 LBFGSLineSearch: 2 02:18:36 -89.090764 0.000231 LBFGSLineSearch: 3 02:18:36 -89.090764 0.000000 Minimization converged after 3 steps. Pressure: -93.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:41 -89.490702 0.079988 LBFGSLineSearch: 1 02:18:41 -89.490735 0.045804 LBFGSLineSearch: 2 02:18:41 -89.490754 0.000246 LBFGSLineSearch: 3 02:18:41 -89.490754 0.000000 Minimization converged after 3 steps. Pressure: -94.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:46 -89.890796 0.080008 LBFGSLineSearch: 1 02:18:46 -89.890829 0.046184 LBFGSLineSearch: 2 02:18:46 -89.890849 0.000263 LBFGSLineSearch: 3 02:18:46 -89.890849 0.000000 Minimization converged after 3 steps. Pressure: -94.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:51 -90.290997 0.080030 LBFGSLineSearch: 1 02:18:51 -90.291030 0.046589 LBFGSLineSearch: 2 02:18:51 -90.291051 0.000284 LBFGSLineSearch: 3 02:18:51 -90.291051 0.000000 Minimization converged after 3 steps. Pressure: -95.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:55 -90.691307 0.080051 LBFGSLineSearch: 1 02:18:55 -90.691341 0.047024 LBFGSLineSearch: 2 02:18:55 -90.691362 0.000308 LBFGSLineSearch: 3 02:18:55 -90.691362 0.000000 Minimization converged after 3 steps. Pressure: -95.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:59 -91.091728 0.080073 LBFGSLineSearch: 1 02:19:00 -91.091762 0.047491 LBFGSLineSearch: 2 02:19:00 -91.091784 0.000337 LBFGSLineSearch: 3 02:19:00 -91.091784 0.000001 Minimization converged after 3 steps. Pressure: -96.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:04 -91.492263 0.080096 LBFGSLineSearch: 1 02:19:04 -91.492296 0.047998 LBFGSLineSearch: 2 02:19:04 -91.492320 0.000374 LBFGSLineSearch: 3 02:19:04 -91.492320 0.000001 Minimization converged after 3 steps. Pressure: -96.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:08 -91.892914 0.080119 LBFGSLineSearch: 1 02:19:08 -91.892947 0.048548 LBFGSLineSearch: 2 02:19:09 -91.892973 0.000419 LBFGSLineSearch: 3 02:19:09 -91.892973 0.000001 Minimization converged after 3 steps. Pressure: -97.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:13 -92.293685 0.080142 LBFGSLineSearch: 1 02:19:13 -92.293719 0.049152 LBFGSLineSearch: 2 02:19:13 -92.293746 0.000478 LBFGSLineSearch: 3 02:19:13 -92.293746 0.000001 Minimization converged after 3 steps. Pressure: -97.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:17 -92.694581 0.080167 LBFGSLineSearch: 1 02:19:17 -92.694614 0.049821 LBFGSLineSearch: 2 02:19:18 -92.694644 0.000557 LBFGSLineSearch: 3 02:19:18 -92.694644 0.000002 Minimization converged after 3 steps. Pressure: -98.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:22 -93.095606 0.080192 LBFGSLineSearch: 1 02:19:22 -93.095640 0.050569 LBFGSLineSearch: 2 02:19:22 -93.095672 0.000668 LBFGSLineSearch: 3 02:19:22 -93.095672 0.000002 Minimization converged after 3 steps. Pressure: -98.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:26 -93.496768 0.080219 LBFGSLineSearch: 1 02:19:26 -93.496802 0.051420 LBFGSLineSearch: 2 02:19:26 -93.496838 0.000833 LBFGSLineSearch: 3 02:19:27 -93.496838 0.000003 Minimization converged after 3 steps. Pressure: -99.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:31 -93.898076 0.080248 LBFGSLineSearch: 1 02:19:31 -93.898110 0.052409 LBFGSLineSearch: 2 02:19:31 -93.898152 0.001100 LBFGSLineSearch: 3 02:19:31 -93.898152 0.000006 Minimization converged after 3 steps. Pressure: -99.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:35 -94.299544 0.080278 LBFGSLineSearch: 1 02:19:36 -94.299578 0.053596 LBFGSLineSearch: 2 02:19:36 -94.299628 0.001599 LBFGSLineSearch: 3 02:19:36 -94.299628 0.000011 LBFGSLineSearch: 4 02:19:36 -94.299628 0.000000 Minimization converged after 4 steps. Pressure: -100.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:40 -94.701192 0.080313 LBFGSLineSearch: 1 02:19:40 -94.701227 0.055088 LBFGSLineSearch: 2 02:19:40 -94.701287 0.015501 LBFGSLineSearch: 3 02:19:40 -94.701292 0.001500 LBFGSLineSearch: 4 02:19:40 -94.701292 0.000097 LBFGSLineSearch: 5 02:19:40 -94.701292 0.000001 Minimization converged after 5 steps. Pressure: -100.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:45 -95.103064 0.080353 LBFGSLineSearch: 1 02:19:45 -95.103100 0.057199 LBFGSLineSearch: 2 02:19:45 -95.103204 0.007629 LBFGSLineSearch: 3 02:19:45 -95.103211 0.003815 LBFGSLineSearch: 4 02:19:46 -95.103213 0.001181 LBFGSLineSearch: 5 02:19:46 -95.103213 0.000320 LBFGSLineSearch: 6 02:19:46 -95.103213 0.000051 LBFGSLineSearch: 7 02:19:46 -95.103213 0.000016 LBFGSLineSearch: 8 02:19:46 -95.103213 0.000002 Minimization converged after 8 steps. Pressure: -101.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:50 -95.505364 0.080428 LBFGSLineSearch: 1 02:19:50 -95.505396 0.039804 LBFGSLineSearch: 2 02:19:50 -95.505409 0.000079 LBFGSLineSearch: 3 02:19:50 -95.505409 0.000000 Minimization converged after 3 steps. Pressure: -101.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:55 -95.907650 0.080448 LBFGSLineSearch: 1 02:19:55 -95.907682 0.039922 LBFGSLineSearch: 2 02:19:55 -95.907695 0.000081 LBFGSLineSearch: 3 02:19:55 -95.907695 0.000000 Minimization converged after 3 steps. Pressure: -102.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:59 -96.310027 0.080466 LBFGSLineSearch: 1 02:19:59 -96.310059 0.040055 LBFGSLineSearch: 2 02:19:59 -96.310072 0.000082 LBFGSLineSearch: 3 02:19:59 -96.310072 0.000000 Minimization converged after 3 steps. Pressure: -102.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:04 -96.712495 0.080485 LBFGSLineSearch: 1 02:20:04 -96.712528 0.040205 LBFGSLineSearch: 2 02:20:04 -96.712540 0.000085 LBFGSLineSearch: 3 02:20:04 -96.712540 0.000000 Minimization converged after 3 steps. Pressure: -103.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:08 -97.115054 0.080503 LBFGSLineSearch: 1 02:20:08 -97.115087 0.040373 LBFGSLineSearch: 2 02:20:09 -97.115100 0.000087 LBFGSLineSearch: 3 02:20:09 -97.115100 0.000000 Minimization converged after 3 steps. Pressure: -103.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:13 -97.517706 0.080521 LBFGSLineSearch: 1 02:20:13 -97.517739 0.040560 LBFGSLineSearch: 2 02:20:13 -97.517752 0.000089 LBFGSLineSearch: 3 02:20:13 -97.517752 0.000000 Minimization converged after 3 steps. Pressure: -104.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:18 -97.920450 0.080540 LBFGSLineSearch: 1 02:20:18 -97.920483 0.040767 LBFGSLineSearch: 2 02:20:18 -97.920497 0.000092 LBFGSLineSearch: 3 02:20:18 -97.920497 0.000000 Minimization converged after 3 steps. Pressure: -104.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:22 -98.323288 0.080558 LBFGSLineSearch: 1 02:20:22 -98.323321 0.040995 LBFGSLineSearch: 2 02:20:22 -98.323334 0.000096 LBFGSLineSearch: 3 02:20:22 -98.323334 0.000000 Minimization converged after 3 steps. Pressure: -105.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:27 -98.726218 0.080577 LBFGSLineSearch: 1 02:20:27 -98.726252 0.041243 LBFGSLineSearch: 2 02:20:27 -98.726265 0.000103 LBFGSLineSearch: 3 02:20:27 -98.726265 0.000000 Minimization converged after 3 steps. Pressure: -105.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:31 -99.129244 0.080596 LBFGSLineSearch: 1 02:20:32 -99.129277 0.041514 LBFGSLineSearch: 2 02:20:32 -99.129291 0.000114 LBFGSLineSearch: 3 02:20:32 -99.129291 0.000000 Minimization converged after 3 steps. Pressure: -106.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:36 -99.532364 0.080615 LBFGSLineSearch: 1 02:20:36 -99.532398 0.041812 LBFGSLineSearch: 2 02:20:36 -99.532412 0.000125 LBFGSLineSearch: 3 02:20:36 -99.532412 0.000000 Minimization converged after 3 steps. Pressure: -106.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:41 -99.935580 0.080634 LBFGSLineSearch: 1 02:20:41 -99.935614 0.042137 LBFGSLineSearch: 2 02:20:41 -99.935628 0.000138 LBFGSLineSearch: 3 02:20:41 -99.935628 0.000000 Minimization converged after 3 steps. Pressure: -107.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:45 -100.338893 0.080653 LBFGSLineSearch: 1 02:20:45 -100.338927 0.042493 LBFGSLineSearch: 2 02:20:46 -100.338942 0.000152 LBFGSLineSearch: 3 02:20:46 -100.338942 0.000000 Minimization converged after 3 steps. Pressure: -107.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:50 -100.742304 0.080672 LBFGSLineSearch: 1 02:20:50 -100.742338 0.042883 LBFGSLineSearch: 2 02:20:50 -100.742353 0.000168 LBFGSLineSearch: 3 02:20:50 -100.742353 0.000000 Minimization converged after 3 steps. Pressure: -108.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:55 -101.145814 0.080692 LBFGSLineSearch: 1 02:20:55 -101.145848 0.043309 LBFGSLineSearch: 2 02:20:55 -101.145863 0.000185 LBFGSLineSearch: 3 02:20:55 -101.145863 0.000000 Minimization converged after 3 steps. Pressure: -108.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:59 -101.549424 0.080712 LBFGSLineSearch: 1 02:20:59 -101.549459 0.043776 LBFGSLineSearch: 2 02:20:59 -101.549474 0.000205 LBFGSLineSearch: 3 02:20:59 -101.549474 0.000000 Minimization converged after 3 steps. Pressure: -109.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:03 -101.953136 0.080732 LBFGSLineSearch: 1 02:21:03 -101.953171 0.044288 LBFGSLineSearch: 2 02:21:03 -101.953187 0.000227 LBFGSLineSearch: 3 02:21:03 -101.953187 0.000000 Minimization converged after 3 steps. Pressure: -109.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:08 -102.356951 0.080753 LBFGSLineSearch: 1 02:21:08 -102.356986 0.044850 LBFGSLineSearch: 2 02:21:08 -102.357002 0.000252 LBFGSLineSearch: 3 02:21:08 -102.357002 0.000000 Minimization converged after 3 steps. Pressure: -110.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:12 -102.760870 0.080774 LBFGSLineSearch: 1 02:21:12 -102.760906 0.045470 LBFGSLineSearch: 2 02:21:12 -102.760923 0.000281 LBFGSLineSearch: 3 02:21:12 -102.760923 0.000000 Minimization converged after 3 steps. Pressure: -110.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:16 -103.164897 0.080795 LBFGSLineSearch: 1 02:21:16 -103.164934 0.046155 LBFGSLineSearch: 2 02:21:16 -103.164951 0.000316 LBFGSLineSearch: 3 02:21:16 -103.164951 0.000000 Minimization converged after 3 steps. Pressure: -111.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:21 -103.569034 0.080816 LBFGSLineSearch: 1 02:21:21 -103.569070 0.046915 LBFGSLineSearch: 2 02:21:21 -103.569089 0.000356 LBFGSLineSearch: 3 02:21:21 -103.569089 0.000000 Minimization converged after 3 steps. Pressure: -111.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:25 -103.973282 0.080839 LBFGSLineSearch: 1 02:21:25 -103.973319 0.047764 LBFGSLineSearch: 2 02:21:25 -103.973338 0.000405 LBFGSLineSearch: 3 02:21:25 -103.973338 0.000000 Minimization converged after 3 steps. Pressure: -112.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:29 -104.377644 0.080861 LBFGSLineSearch: 1 02:21:29 -104.377682 0.048718 LBFGSLineSearch: 2 02:21:29 -104.377702 0.000465 LBFGSLineSearch: 3 02:21:29 -104.377702 0.000000 Minimization converged after 3 steps. Pressure: -112.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:34 -104.782125 0.080885 LBFGSLineSearch: 1 02:21:34 -104.782163 0.049798 LBFGSLineSearch: 2 02:21:34 -104.782185 0.000540 LBFGSLineSearch: 3 02:21:34 -104.782185 0.000001 Minimization converged after 3 steps. Pressure: -113.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:38 -105.186728 0.080909 LBFGSLineSearch: 1 02:21:38 -105.186767 0.051034 LBFGSLineSearch: 2 02:21:38 -105.186790 0.000635 LBFGSLineSearch: 3 02:21:38 -105.186790 0.000001 Minimization converged after 3 steps. Pressure: -113.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:43 -105.591458 0.080934 LBFGSLineSearch: 1 02:21:43 -105.591498 0.052465 LBFGSLineSearch: 2 02:21:43 -105.591523 0.000761 LBFGSLineSearch: 3 02:21:43 -105.591523 0.000002 Minimization converged after 3 steps. Pressure: -114.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:47 -105.996321 0.080960 LBFGSLineSearch: 1 02:21:47 -105.996362 0.054149 LBFGSLineSearch: 2 02:21:47 -105.996389 0.000932 LBFGSLineSearch: 3 02:21:47 -105.996389 0.000003 Minimization converged after 3 steps. Pressure: -114.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:51 -106.401324 0.080987 LBFGSLineSearch: 1 02:21:51 -106.401366 0.056172 LBFGSLineSearch: 2 02:21:51 -106.401396 0.001177 LBFGSLineSearch: 3 02:21:51 -106.401396 0.000006 Minimization converged after 3 steps. Pressure: -115.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:21:56 -106.806477 0.081016 LBFGSLineSearch: 1 02:21:56 -106.806520 0.058666 LBFGSLineSearch: 2 02:21:56 -106.806554 0.001549 LBFGSLineSearch: 3 02:21:56 -106.806554 0.000011 LBFGSLineSearch: 4 02:21:56 -106.806554 0.000000 Minimization converged after 4 steps. Pressure: -115.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:22:00 -107.211792 0.081048 LBFGSLineSearch: 1 02:22:00 -107.211837 0.061850 LBFGSLineSearch: 2 02:22:00 -107.211877 0.002169 LBFGSLineSearch: 3 02:22:01 -107.211877 0.000024 LBFGSLineSearch: 4 02:22:01 -107.211877 0.000000 Minimization converged after 4 steps. Pressure: -116.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:22:05 -107.617288 0.081082 LBFGSLineSearch: 1 02:22:05 -107.617336 0.066161 LBFGSLineSearch: 2 02:22:05 -107.617385 0.003368 LBFGSLineSearch: 3 02:22:05 -107.617385 0.000211 LBFGSLineSearch: 4 02:22:05 -107.617385 0.000002 Minimization converged after 4 steps. Pressure: -116.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:22:09 -108.022996 0.081121 LBFGSLineSearch: 1 02:22:10 -108.023048 0.072554 LBFGSLineSearch: 2 02:22:10 -108.023115 0.006424 LBFGSLineSearch: 3 02:22:10 -108.023115 0.000665 LBFGSLineSearch: 4 02:22:10 -108.023115 0.000023 LBFGSLineSearch: 5 02:22:10 -108.023115 0.000000 Minimization converged after 5 steps. Pressure: -117.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:22:14 -108.428978 0.081172 LBFGSLineSearch: 1 02:22:14 -108.429037 0.084017 LBFGSLineSearch: 2 02:22:14 -108.429144 0.076194 LBFGSLineSearch: 3 02:22:14 -108.429175 0.010761 LBFGSLineSearch: 4 02:22:14 -108.429176 0.002502 LBFGSLineSearch: 5 02:22:14 -108.433484 0.640428 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 5 steps. Final forces: [[ 0. 0. 0. ] [ 0.13039982 0.13039982 0.13039982] [-0.13039982 -0.13039982 0.13039982] [-0.13039982 0.13039982 -0.13039982] [ 0.13039982 -0.13039982 -0.13039982]] Final stress: [0.70575785 0.70575785 0.70575785 0. 0. 0. ] Pressure: -117.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:22:18 -108.841387 0.722008 LBFGSLineSearch: 1 02:22:19 -134.719096 23.694998 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 1 steps. Final forces: [[ 0. 0. 0. ] [-1.98772717 -1.98772717 -1.98772717] [ 1.98772717 1.98772717 -1.98772717] [ 1.98772717 -1.98772717 1.98772717] [-1.98772717 1.98772717 1.98772717]] Final stress: [0.06818823 0.06818823 0.06818823 0. 0. 0. ] Pressure: -118.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:22:23 -135.274925 23.806164 Failed to get energy or crystal structure at pressure -118.0 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')