Model name? MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Runtime arguments (literal dictonary)? No runtime arguments given Initial parameters from query or test_generator (literal list of dicts)? [ { "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "instance-id": 1, "prototype-label": { "source-value": "AB2_oP12_62_c_2c" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 5.606763198071498, "source-unit": "angstrom", "si-unit": "m", "si-value": 5.606763198071498e-10 }, "parameter-names": { "source-value": [ "b/a", "c/a", "x1", "z1", "x2", "z2", "x3", "z3" ] }, "parameter-values": { "source-value": [ 0.4872267299607976, 1.2273609111094714, 0.6874847392359014, 0.334706792579488, 0.334263141483071, 0.4456157910691734, 0.013164637899536924, 0.6780556757058918 ] }, "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_161871260430_000" ] ] }, "coordinates-file": { "source-value": "instance-1.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-1.poscar" }, "meta": { "uuid": "TE_506914307810_003-and-MO_110119204723_002-1753137335-tr", "path": "tr/TE_506914307810_003-and-MO_110119204723_002-1753137335-tr", "type": "tr", "_id": "TE_506914307810_003-and-MO_110119204723_002-1753137335-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003", "short-id": "TE_506914307810_003", "kimid-prefix": "EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe", "kimid-typecode": "te", "kimid-number": "506914307810", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe", "type": "te", "kimnum": "506914307810", "version": 3, "shortcode": "TE_506914307810", "kimcode": "EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003", "path": "te/EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003", "approved": true, "_id": "EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003", "makeable": true, "runner": true, "driver": { "extended-id": "EquilibriumCrystalStructure__TD_457028483760_003", "short-id": "TD_457028483760_003", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": 3, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_003", "path": "td/EquilibriumCrystalStructure__TD_457028483760_003", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_003", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8" ], "doi": "10.25950/866c7cfa", "domain": "openkim.org", "executables": [ "runner", "test_template/runner" ], "funding": [ { "award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/" } ], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": [ "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" ], "publication-year": "2025", "simulator-name": "ase", "source-citations": [ { "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_003a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012" }, { "abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_003b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023" }, { "abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_003c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023" } ], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003", "created_on": "2025-04-22 16:17:53.660578" }, "dependencies": [], "title": "Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c v003", "test-driver": "EquilibriumCrystalStructure__TD_457028483760_003", "species": [ "C", "Fe" ], "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883" ], "description": "Computes the equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c 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): 5.7358, b/a: 0.51555145, c/a: 1.279281, x1: 0.8026762, z1: 0.1703805, x2: 0.16541283, z2: 0.04518592, x3: 0.49285668, z3: 0.81631433, obtained from OpenKIM Reference Data item RD_161871260430_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 22:27:38.116500" }, "subject": { "extended-id": "MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002", "short-id": "MO_110119204723_002", "kimid-prefix": "MEAM_LAMMPS_KimJungLee_2009_FeTiC", "kimid-typecode": "mo", "kimid-number": "110119204723", "kimid-version": "002", "kimid-version-as-integer": 2, "name": "MEAM_LAMMPS_KimJungLee_2009_FeTiC", "type": "mo", "kimnum": "110119204723", "version": 2, "shortcode": "MO_110119204723", "kimcode": "MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002", "path": "mo/MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002", "approved": true, "_id": "MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_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", "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_KimJungLee\n_2009_FeTiC__SM_531038274471_000 [openkim.org]", "contributor-id": "2bad9293-d404-4c54-b5d2-5318911b976b", "description": "Modified embedded-atom method (MEAM) interatomic potentials for the Fe\u2013Ti\u2013C ternary system has been developed based on the previously developed MEAM potentials for sub-unary and binary systems. The calculated coherent interface properties, interfacial energy, work of separation and misfit strain energy between body-centered cubic Fe and NaCl-type TiC is reasonable when compared with relevant first-principles calculations under the same condition.", "developer": [ "5a167265-87e3-44e4-870e-759fac0c70d7", "59cc80e4-a52a-48c1-90e0-292f4f6782fe", "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e" ], "doi": "10.25950/deddb298", "domain": "openkim.org", "executables": [], "kim-api-version": "2.2", "maintainer-id": "2bad9293-d404-4c54-b5d2-5318911b976b", "model-driver": "MEAM_LAMMPS__MD_249792265679_002", "potential-type": "meam", "publication-year": "2023", "source-citations": [ { "author": "Kim, Hyun-Kyu and Jung, Woo-Sang and Lee, Byeong-Joo", "doi": "10.1016/j.actamat.2009.03.019", "journal": "Acta Materialia", "number": "11", "pages": "3140--3147", "publisher": "Elsevier", "recordkey": "MO_110119204723_002a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Modified embedded-atom method interatomic potentials for the {F}e--{T}i--{C} and {F}e--{T}i--{N} ternary systems", "volume": "57", "year": "2009" } ], "species": [ "Fe", "Ti", "C" ], "title": "MEAM Potential for the Fe-Ti-C system developed by Kim, Jung, Lee (2009) v002", "created_on": "2023-05-09 18:55:51.772141" }, "test": "EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003", "model": "MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002", "domain": "openkim.org", "test-result-id": "TE_506914307810_003-and-MO_110119204723_002-1753137335-tr", "created_on": "2025-07-21 23:13:02.215872", "dependencies": [] }, "created_on": "2025-07-21 23:13:02.215872", "inserted_on": "2025-07-21 23:13:15.979760", "latest": true } ] NOTE: The configuration you provided has a maximum force component 0.00067493100037588 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 -62.294827 0.027437 LBFGSLineSearch: 1 01:55:48 -62.295051 0.010386 LBFGSLineSearch: 2 01:55:48 -62.295067 0.005522 LBFGSLineSearch: 3 01:55:49 -62.295074 0.001610 LBFGSLineSearch: 4 01:55:49 -62.295076 0.001629 LBFGSLineSearch: 5 01:55:49 -62.295076 0.001872 LBFGSLineSearch: 6 01:55:49 -62.295077 0.001339 LBFGSLineSearch: 7 01:55:49 -62.295078 0.001881 LBFGSLineSearch: 8 01:55:50 -62.295079 0.001279 LBFGSLineSearch: 9 01:55:50 -62.295079 0.001309 LBFGSLineSearch: 10 01:55:50 -62.295080 0.001781 LBFGSLineSearch: 11 01:55:50 -62.295081 0.000622 LBFGSLineSearch: 12 01:55:50 -62.295081 0.000491 LBFGSLineSearch: 13 01:55:51 -62.295081 0.000561 LBFGSLineSearch: 14 01:55:51 -62.295081 0.000178 LBFGSLineSearch: 15 01:55:51 -62.295081 0.000014 LBFGSLineSearch: 16 01:55:51 -62.295081 0.000000 Minimization converged after 16 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:57 -62.254862 0.003352 LBFGSLineSearch: 1 01:55:57 -62.254866 0.001117 LBFGSLineSearch: 2 01:55:57 -62.254866 0.000736 LBFGSLineSearch: 3 01:55:57 -62.254866 0.000198 LBFGSLineSearch: 4 01:55:57 -62.254866 0.000235 LBFGSLineSearch: 5 01:55:58 -62.254866 0.000197 LBFGSLineSearch: 6 01:55:58 -62.254866 0.000204 LBFGSLineSearch: 7 01:55:58 -62.254866 0.000187 LBFGSLineSearch: 8 01:55:58 -62.254866 0.000197 LBFGSLineSearch: 9 01:55:58 -62.254866 0.000167 LBFGSLineSearch: 10 01:55:58 -62.254866 0.000150 LBFGSLineSearch: 11 01:55:58 -62.254866 0.000123 LBFGSLineSearch: 12 01:55:58 -62.254866 0.000086 LBFGSLineSearch: 13 01:55:59 -62.254866 0.000065 LBFGSLineSearch: 14 01:55:59 -62.254866 0.000000 Minimization converged after 14 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:04 -62.209730 0.003761 LBFGSLineSearch: 1 01:56:04 -62.209735 0.001253 LBFGSLineSearch: 2 01:56:04 -62.209735 0.000826 LBFGSLineSearch: 3 01:56:04 -62.209735 0.000222 LBFGSLineSearch: 4 01:56:05 -62.209735 0.000270 LBFGSLineSearch: 5 01:56:05 -62.209735 0.000202 LBFGSLineSearch: 6 01:56:05 -62.209735 0.000242 LBFGSLineSearch: 7 01:56:05 -62.209735 0.000266 LBFGSLineSearch: 8 01:56:05 -62.209735 0.000245 LBFGSLineSearch: 9 01:56:05 -62.209735 0.000219 LBFGSLineSearch: 10 01:56:06 -62.209735 0.000165 LBFGSLineSearch: 11 01:56:06 -62.209735 0.000079 LBFGSLineSearch: 12 01:56:06 -62.209735 0.000102 LBFGSLineSearch: 13 01:56:06 -62.209735 0.000017 LBFGSLineSearch: 14 01:56:06 -62.209735 0.000000 Minimization converged after 14 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:11 -62.159083 0.004221 LBFGSLineSearch: 1 01:56:11 -62.159088 0.001405 LBFGSLineSearch: 2 01:56:11 -62.159089 0.000926 LBFGSLineSearch: 3 01:56:11 -62.159089 0.000244 LBFGSLineSearch: 4 01:56:12 -62.159089 0.000251 LBFGSLineSearch: 5 01:56:12 -62.159089 0.000269 LBFGSLineSearch: 6 01:56:12 -62.159089 0.000220 LBFGSLineSearch: 7 01:56:12 -62.159089 0.000212 LBFGSLineSearch: 8 01:56:12 -62.159089 0.000292 LBFGSLineSearch: 9 01:56:13 -62.159089 0.000211 LBFGSLineSearch: 10 01:56:13 -62.159089 0.000199 LBFGSLineSearch: 11 01:56:13 -62.159089 0.000173 LBFGSLineSearch: 12 01:56:14 -62.159089 0.000088 LBFGSLineSearch: 13 01:56:14 -62.159089 0.000098 LBFGSLineSearch: 14 01:56:14 -62.159089 0.000047 LBFGSLineSearch: 15 01:56:14 -62.159089 0.000016 LBFGSLineSearch: 16 01:56:14 -62.159089 0.000001 Minimization converged after 16 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:19 -62.102247 0.004736 LBFGSLineSearch: 1 01:56:20 -62.102254 0.001576 LBFGSLineSearch: 2 01:56:20 -62.102254 0.001039 LBFGSLineSearch: 3 01:56:20 -62.102255 0.000266 LBFGSLineSearch: 4 01:56:20 -62.102255 0.000272 LBFGSLineSearch: 5 01:56:20 -62.102255 0.000300 LBFGSLineSearch: 6 01:56:21 -62.102255 0.000236 LBFGSLineSearch: 7 01:56:21 -62.102255 0.000304 LBFGSLineSearch: 8 01:56:21 -62.102255 0.000233 LBFGSLineSearch: 9 01:56:21 -62.102255 0.000277 LBFGSLineSearch: 10 01:56:22 -62.102255 0.000210 LBFGSLineSearch: 11 01:56:22 -62.102255 0.000103 LBFGSLineSearch: 12 01:56:22 -62.102255 0.000048 LBFGSLineSearch: 13 01:56:22 -62.102255 0.000005 Minimization converged after 13 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:27 -62.038469 0.005316 LBFGSLineSearch: 1 01:56:28 -62.038477 0.001758 LBFGSLineSearch: 2 01:56:28 -62.038478 0.001169 LBFGSLineSearch: 3 01:56:28 -62.038478 0.000298 LBFGSLineSearch: 4 01:56:28 -62.038478 0.000306 LBFGSLineSearch: 5 01:56:28 -62.038478 0.000338 LBFGSLineSearch: 6 01:56:29 -62.038478 0.000265 LBFGSLineSearch: 7 01:56:29 -62.038478 0.000342 LBFGSLineSearch: 8 01:56:29 -62.038478 0.000263 LBFGSLineSearch: 9 01:56:29 -62.038478 0.000274 LBFGSLineSearch: 10 01:56:29 -62.038478 0.000228 LBFGSLineSearch: 11 01:56:30 -62.038478 0.000128 LBFGSLineSearch: 12 01:56:30 -62.038478 0.000117 LBFGSLineSearch: 13 01:56:30 -62.038478 0.000110 LBFGSLineSearch: 14 01:56:30 -62.038478 0.000000 Minimization converged after 14 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:36 -61.966903 0.005965 LBFGSLineSearch: 1 01:56:36 -61.966913 0.001979 LBFGSLineSearch: 2 01:56:36 -61.966914 0.001307 LBFGSLineSearch: 3 01:56:36 -61.966914 0.000335 LBFGSLineSearch: 4 01:56:36 -61.966914 0.000342 LBFGSLineSearch: 5 01:56:37 -61.966914 0.000380 LBFGSLineSearch: 6 01:56:37 -61.966914 0.000297 LBFGSLineSearch: 7 01:56:37 -61.966914 0.000383 LBFGSLineSearch: 8 01:56:37 -61.966914 0.000294 LBFGSLineSearch: 9 01:56:37 -61.966914 0.000292 LBFGSLineSearch: 10 01:56:38 -61.966914 0.000388 LBFGSLineSearch: 11 01:56:38 -61.966914 0.000248 LBFGSLineSearch: 12 01:56:38 -61.966914 0.000129 LBFGSLineSearch: 13 01:56:38 -61.966915 0.000069 LBFGSLineSearch: 14 01:56:39 -61.966915 0.000017 LBFGSLineSearch: 15 01:56:39 -61.966915 0.000000 Minimization converged after 15 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:44 -61.886600 0.006693 LBFGSLineSearch: 1 01:56:44 -61.886614 0.002218 LBFGSLineSearch: 2 01:56:44 -61.886614 0.001465 LBFGSLineSearch: 3 01:56:45 -61.886615 0.000375 LBFGSLineSearch: 4 01:56:45 -61.886615 0.000383 LBFGSLineSearch: 5 01:56:45 -61.886615 0.000429 LBFGSLineSearch: 6 01:56:45 -61.886615 0.000333 LBFGSLineSearch: 7 01:56:45 -61.886615 0.000430 LBFGSLineSearch: 8 01:56:45 -61.886615 0.000330 LBFGSLineSearch: 9 01:56:45 -61.886615 0.000329 LBFGSLineSearch: 10 01:56:46 -61.886615 0.000442 LBFGSLineSearch: 11 01:56:46 -61.886615 0.000281 LBFGSLineSearch: 12 01:56:46 -61.886615 0.000146 LBFGSLineSearch: 13 01:56:46 -61.886615 0.000062 LBFGSLineSearch: 14 01:56:46 -61.886615 0.000007 Minimization converged after 14 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:52 -61.796499 0.007511 LBFGSLineSearch: 1 01:56:52 -61.796516 0.002481 LBFGSLineSearch: 2 01:56:52 -61.796517 0.001647 LBFGSLineSearch: 3 01:56:52 -61.796518 0.000419 LBFGSLineSearch: 4 01:56:52 -61.796518 0.000431 LBFGSLineSearch: 5 01:56:53 -61.796518 0.000486 LBFGSLineSearch: 6 01:56:53 -61.796518 0.000374 LBFGSLineSearch: 7 01:56:53 -61.796518 0.000440 LBFGSLineSearch: 8 01:56:53 -61.796518 0.000464 LBFGSLineSearch: 9 01:56:54 -61.796518 0.000382 LBFGSLineSearch: 10 01:56:54 -61.796518 0.000359 LBFGSLineSearch: 11 01:56:54 -61.796518 0.000578 LBFGSLineSearch: 12 01:56:54 -61.796518 0.000283 LBFGSLineSearch: 13 01:56:54 -61.796518 0.000165 LBFGSLineSearch: 14 01:56:55 -61.796518 0.000111 LBFGSLineSearch: 15 01:56:55 -61.796518 0.000003 Minimization converged after 15 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:00 -61.695409 0.008425 LBFGSLineSearch: 1 01:57:00 -61.695430 0.002786 LBFGSLineSearch: 2 01:57:01 -61.695431 0.001843 LBFGSLineSearch: 3 01:57:01 -61.695432 0.000470 LBFGSLineSearch: 4 01:57:01 -61.695432 0.000483 LBFGSLineSearch: 5 01:57:01 -61.695432 0.000548 LBFGSLineSearch: 6 01:57:01 -61.695432 0.000419 LBFGSLineSearch: 7 01:57:01 -61.695432 0.000444 LBFGSLineSearch: 8 01:57:02 -61.695432 0.000588 LBFGSLineSearch: 9 01:57:02 -61.695432 0.000421 LBFGSLineSearch: 10 01:57:02 -61.695432 0.000389 LBFGSLineSearch: 11 01:57:02 -61.695432 0.000190 LBFGSLineSearch: 12 01:57:02 -61.695432 0.000187 LBFGSLineSearch: 13 01:57:02 -61.695432 0.000152 LBFGSLineSearch: 14 01:57:02 -61.695432 0.000007 Minimization converged after 14 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:07 -61.581994 0.009460 LBFGSLineSearch: 1 01:57:07 -61.582021 0.003116 LBFGSLineSearch: 2 01:57:08 -61.582022 0.002065 LBFGSLineSearch: 3 01:57:08 -61.582023 0.000528 LBFGSLineSearch: 4 01:57:08 -61.582023 0.000539 LBFGSLineSearch: 5 01:57:08 -61.582023 0.000617 LBFGSLineSearch: 6 01:57:08 -61.582024 0.000471 LBFGSLineSearch: 7 01:57:09 -61.582024 0.000462 LBFGSLineSearch: 8 01:57:09 -61.582024 0.000608 LBFGSLineSearch: 9 01:57:09 -61.582024 0.000477 LBFGSLineSearch: 10 01:57:09 -61.582024 0.000444 LBFGSLineSearch: 11 01:57:09 -61.582024 0.000212 LBFGSLineSearch: 12 01:57:10 -61.582024 0.000210 LBFGSLineSearch: 13 01:57:10 -61.582024 0.000177 LBFGSLineSearch: 14 01:57:10 -61.582024 0.000000 Minimization converged after 14 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:14 -61.454761 0.010605 LBFGSLineSearch: 1 01:57:15 -61.454794 0.003492 LBFGSLineSearch: 2 01:57:15 -61.454796 0.002314 LBFGSLineSearch: 3 01:57:15 -61.454797 0.000592 LBFGSLineSearch: 4 01:57:16 -61.454798 0.000608 LBFGSLineSearch: 5 01:57:16 -61.454798 0.000701 LBFGSLineSearch: 6 01:57:16 -61.454798 0.000531 LBFGSLineSearch: 7 01:57:16 -61.454798 0.000522 LBFGSLineSearch: 8 01:57:16 -61.454798 0.000646 LBFGSLineSearch: 9 01:57:17 -61.454798 0.000538 LBFGSLineSearch: 10 01:57:17 -61.454798 0.000554 LBFGSLineSearch: 11 01:57:17 -61.454798 0.000426 LBFGSLineSearch: 12 01:57:17 -61.454798 0.000426 LBFGSLineSearch: 13 01:57:18 -61.454798 0.000233 LBFGSLineSearch: 14 01:57:18 -61.454798 0.000234 LBFGSLineSearch: 15 01:57:18 -61.454798 0.000096 LBFGSLineSearch: 16 01:57:18 -61.454799 0.000000 Minimization converged after 16 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:23 -61.312035 0.011897 LBFGSLineSearch: 1 01:57:23 -61.312076 0.003909 LBFGSLineSearch: 2 01:57:24 -61.312079 0.002593 LBFGSLineSearch: 3 01:57:24 -61.312080 0.000663 LBFGSLineSearch: 4 01:57:24 -61.312081 0.000682 LBFGSLineSearch: 5 01:57:24 -61.312081 0.000795 LBFGSLineSearch: 6 01:57:24 -61.312081 0.000601 LBFGSLineSearch: 7 01:57:24 -61.312081 0.000760 LBFGSLineSearch: 8 01:57:25 -61.312081 0.000611 LBFGSLineSearch: 9 01:57:25 -61.312081 0.000611 LBFGSLineSearch: 10 01:57:25 -61.312081 0.000863 LBFGSLineSearch: 11 01:57:25 -61.312082 0.000529 LBFGSLineSearch: 12 01:57:25 -61.312082 0.000263 LBFGSLineSearch: 13 01:57:25 -61.312082 0.000269 LBFGSLineSearch: 14 01:57:25 -61.312082 0.000236 LBFGSLineSearch: 15 01:57:25 -61.312082 0.000000 Minimization converged after 15 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:30 -61.151940 0.013345 LBFGSLineSearch: 1 01:57:31 -61.151993 0.004374 LBFGSLineSearch: 2 01:57:31 -61.151996 0.002905 LBFGSLineSearch: 3 01:57:31 -61.151998 0.000743 LBFGSLineSearch: 4 01:57:31 -61.151998 0.000765 LBFGSLineSearch: 5 01:57:32 -61.151998 0.000902 LBFGSLineSearch: 6 01:57:32 -61.151998 0.000680 LBFGSLineSearch: 7 01:57:32 -61.151999 0.000847 LBFGSLineSearch: 8 01:57:32 -61.151999 0.000694 LBFGSLineSearch: 9 01:57:32 -61.151999 0.000694 LBFGSLineSearch: 10 01:57:33 -61.151999 0.000994 LBFGSLineSearch: 11 01:57:33 -61.151999 0.000602 LBFGSLineSearch: 12 01:57:33 -61.151999 0.000299 LBFGSLineSearch: 13 01:57:33 -61.151999 0.000306 LBFGSLineSearch: 14 01:57:33 -61.151999 0.000257 LBFGSLineSearch: 15 01:57:33 -61.152000 0.000037 LBFGSLineSearch: 16 01:57:34 -61.152000 0.000007 Minimization converged after 16 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:39 -60.972380 0.014970 LBFGSLineSearch: 1 01:57:39 -60.972445 0.004893 LBFGSLineSearch: 2 01:57:39 -60.972449 0.003253 LBFGSLineSearch: 3 01:57:39 -60.972452 0.000833 LBFGSLineSearch: 4 01:57:40 -60.972452 0.000859 LBFGSLineSearch: 5 01:57:40 -60.972452 0.001025 LBFGSLineSearch: 6 01:57:40 -60.972452 0.000773 LBFGSLineSearch: 7 01:57:40 -60.972453 0.000944 LBFGSLineSearch: 8 01:57:41 -60.972453 0.000791 LBFGSLineSearch: 9 01:57:41 -60.972453 0.000789 LBFGSLineSearch: 10 01:57:41 -60.972453 0.001147 LBFGSLineSearch: 11 01:57:41 -60.972453 0.000688 LBFGSLineSearch: 12 01:57:42 -60.972454 0.000340 LBFGSLineSearch: 13 01:57:42 -60.972454 0.000349 LBFGSLineSearch: 14 01:57:42 -60.972454 0.000290 LBFGSLineSearch: 15 01:57:42 -60.972454 0.000135 LBFGSLineSearch: 16 01:57:43 -60.972454 0.000013 LBFGSLineSearch: 17 01:57:43 -60.972454 0.000000 Minimization converged after 17 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:48 -60.771004 0.016788 LBFGSLineSearch: 1 01:57:48 -60.771086 0.005470 LBFGSLineSearch: 2 01:57:48 -60.771091 0.003645 LBFGSLineSearch: 3 01:57:48 -60.771094 0.000931 LBFGSLineSearch: 4 01:57:49 -60.771094 0.000963 LBFGSLineSearch: 5 01:57:49 -60.771094 0.001165 LBFGSLineSearch: 6 01:57:49 -60.771095 0.000875 LBFGSLineSearch: 7 01:57:49 -60.771095 0.001037 LBFGSLineSearch: 8 01:57:49 -60.771095 0.000902 LBFGSLineSearch: 9 01:57:49 -60.771096 0.000899 LBFGSLineSearch: 10 01:57:49 -60.771096 0.001326 LBFGSLineSearch: 11 01:57:49 -60.771096 0.000787 LBFGSLineSearch: 12 01:57:50 -60.771096 0.000389 LBFGSLineSearch: 13 01:57:50 -60.771096 0.000399 LBFGSLineSearch: 14 01:57:50 -60.771096 0.000342 LBFGSLineSearch: 15 01:57:50 -60.771097 0.000248 LBFGSLineSearch: 16 01:57:50 -60.771097 0.000057 LBFGSLineSearch: 17 01:57:51 -60.771097 0.000011 LBFGSLineSearch: 18 01:57:51 -60.771097 0.000000 Minimization converged after 18 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:56 -60.545185 0.018826 LBFGSLineSearch: 1 01:57:56 -60.545288 0.006113 LBFGSLineSearch: 2 01:57:56 -60.545295 0.004081 LBFGSLineSearch: 3 01:57:57 -60.545298 0.001042 LBFGSLineSearch: 4 01:57:57 -60.545298 0.001081 LBFGSLineSearch: 5 01:57:57 -60.545299 0.001327 LBFGSLineSearch: 6 01:57:57 -60.545299 0.000994 LBFGSLineSearch: 7 01:57:57 -60.545300 0.001133 LBFGSLineSearch: 8 01:57:57 -60.545300 0.001032 LBFGSLineSearch: 9 01:57:57 -60.545300 0.001273 LBFGSLineSearch: 10 01:57:57 -60.545301 0.000731 LBFGSLineSearch: 11 01:57:58 -60.545301 0.000871 LBFGSLineSearch: 12 01:57:58 -60.545301 0.000766 LBFGSLineSearch: 13 01:57:58 -60.545301 0.000458 LBFGSLineSearch: 14 01:57:58 -60.545302 0.000035 LBFGSLineSearch: 15 01:57:58 -60.545302 0.000000 Minimization converged after 15 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:03 -60.291986 0.021110 LBFGSLineSearch: 1 01:58:04 -60.292116 0.006828 LBFGSLineSearch: 2 01:58:04 -60.292123 0.004569 LBFGSLineSearch: 3 01:58:04 -60.292128 0.001167 LBFGSLineSearch: 4 01:58:04 -60.292128 0.001214 LBFGSLineSearch: 5 01:58:05 -60.292128 0.001515 LBFGSLineSearch: 6 01:58:05 -60.292129 0.001132 LBFGSLineSearch: 7 01:58:05 -60.292130 0.001219 LBFGSLineSearch: 8 01:58:05 -60.292130 0.001184 LBFGSLineSearch: 9 01:58:06 -60.292131 0.001554 LBFGSLineSearch: 10 01:58:06 -60.292131 0.000921 LBFGSLineSearch: 11 01:58:06 -60.292132 0.001089 LBFGSLineSearch: 12 01:58:06 -60.292132 0.000536 LBFGSLineSearch: 13 01:58:06 -60.292132 0.000120 LBFGSLineSearch: 14 01:58:07 -60.292132 0.000002 Minimization converged after 14 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:12 -60.008123 0.023667 LBFGSLineSearch: 1 01:58:12 -60.008285 0.007623 LBFGSLineSearch: 2 01:58:12 -60.008295 0.005112 LBFGSLineSearch: 3 01:58:12 -60.008300 0.001306 LBFGSLineSearch: 4 01:58:12 -60.008300 0.001364 LBFGSLineSearch: 5 01:58:13 -60.008301 0.001731 LBFGSLineSearch: 6 01:58:13 -60.008302 0.001291 LBFGSLineSearch: 7 01:58:13 -60.008303 0.001288 LBFGSLineSearch: 8 01:58:13 -60.008303 0.001362 LBFGSLineSearch: 9 01:58:13 -60.008304 0.001892 LBFGSLineSearch: 10 01:58:14 -60.008305 0.001169 LBFGSLineSearch: 11 01:58:14 -60.008305 0.001168 LBFGSLineSearch: 12 01:58:14 -60.008306 0.000619 LBFGSLineSearch: 13 01:58:14 -60.008306 0.000102 LBFGSLineSearch: 14 01:58:15 -60.008306 0.000001 Minimization converged after 14 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:20 -59.689927 0.026531 LBFGSLineSearch: 1 01:58:20 -59.690129 0.008504 LBFGSLineSearch: 2 01:58:20 -59.690141 0.005722 LBFGSLineSearch: 3 01:58:20 -59.690148 0.001461 LBFGSLineSearch: 4 01:58:21 -59.690149 0.001532 LBFGSLineSearch: 5 01:58:21 -59.690149 0.001983 LBFGSLineSearch: 6 01:58:21 -59.690150 0.001475 LBFGSLineSearch: 7 01:58:21 -59.690151 0.001536 LBFGSLineSearch: 8 01:58:21 -59.690153 0.001572 LBFGSLineSearch: 9 01:58:21 -59.690153 0.002279 LBFGSLineSearch: 10 01:58:21 -59.690154 0.001430 LBFGSLineSearch: 11 01:58:21 -59.690155 0.001282 LBFGSLineSearch: 12 01:58:21 -59.690155 0.000683 LBFGSLineSearch: 13 01:58:21 -59.690155 0.000707 LBFGSLineSearch: 14 01:58:21 -59.690155 0.000625 LBFGSLineSearch: 15 01:58:21 -59.690156 0.000521 LBFGSLineSearch: 16 01:58:21 -59.690156 0.000128 LBFGSLineSearch: 17 01:58:22 -59.690156 0.000000 Minimization converged after 17 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:26 -59.333301 0.029738 LBFGSLineSearch: 1 01:58:27 -59.333554 0.009482 LBFGSLineSearch: 2 01:58:27 -59.333569 0.006403 LBFGSLineSearch: 3 01:58:27 -59.333577 0.001635 LBFGSLineSearch: 4 01:58:27 -59.333578 0.001723 LBFGSLineSearch: 5 01:58:28 -59.333579 0.002275 LBFGSLineSearch: 6 01:58:28 -59.333580 0.001690 LBFGSLineSearch: 7 01:58:28 -59.333582 0.001818 LBFGSLineSearch: 8 01:58:28 -59.333583 0.001818 LBFGSLineSearch: 9 01:58:29 -59.333584 0.002678 LBFGSLineSearch: 10 01:58:29 -59.333586 0.001657 LBFGSLineSearch: 11 01:58:29 -59.333586 0.001590 LBFGSLineSearch: 12 01:58:29 -59.333587 0.000841 LBFGSLineSearch: 13 01:58:29 -59.333587 0.000247 LBFGSLineSearch: 14 01:58:30 -59.333588 0.000002 Minimization converged after 14 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:34 -58.933674 0.033326 LBFGSLineSearch: 1 01:58:35 -58.933990 0.010562 LBFGSLineSearch: 2 01:58:35 -58.934009 0.007162 LBFGSLineSearch: 3 01:58:35 -58.934019 0.001830 LBFGSLineSearch: 4 01:58:35 -58.934020 0.001938 LBFGSLineSearch: 5 01:58:35 -58.934021 0.002614 LBFGSLineSearch: 6 01:58:36 -58.934022 0.001941 LBFGSLineSearch: 7 01:58:36 -58.934025 0.002016 LBFGSLineSearch: 8 01:58:36 -58.934027 0.002118 LBFGSLineSearch: 9 01:58:37 -58.934028 0.003009 LBFGSLineSearch: 10 01:58:37 -58.934030 0.001956 LBFGSLineSearch: 11 01:58:37 -58.934031 0.001886 LBFGSLineSearch: 12 01:58:38 -58.934032 0.001025 LBFGSLineSearch: 13 01:58:38 -58.934032 0.000929 LBFGSLineSearch: 14 01:58:38 -58.934033 0.000359 LBFGSLineSearch: 15 01:58:38 -58.934033 0.000000 Minimization converged after 15 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:44 -58.485949 0.037340 LBFGSLineSearch: 1 01:58:44 -58.486343 0.011756 LBFGSLineSearch: 2 01:58:44 -58.486366 0.008013 LBFGSLineSearch: 3 01:58:44 -58.486378 0.002049 LBFGSLineSearch: 4 01:58:44 -58.486380 0.002183 LBFGSLineSearch: 5 01:58:44 -58.486381 0.003013 LBFGSLineSearch: 6 01:58:44 -58.486383 0.002239 LBFGSLineSearch: 7 01:58:45 -58.486386 0.002390 LBFGSLineSearch: 8 01:58:45 -58.486388 0.002982 LBFGSLineSearch: 9 01:58:45 -58.486391 0.002893 LBFGSLineSearch: 10 01:58:45 -58.486393 0.001997 LBFGSLineSearch: 11 01:58:45 -58.486395 0.002161 LBFGSLineSearch: 12 01:58:45 -58.486396 0.001191 LBFGSLineSearch: 13 01:58:45 -58.486396 0.000786 LBFGSLineSearch: 14 01:58:45 -58.486397 0.000387 LBFGSLineSearch: 15 01:58:46 -58.486397 0.000003 Minimization converged after 15 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:51 -57.984445 0.041830 LBFGSLineSearch: 1 01:58:51 -57.984935 0.013071 LBFGSLineSearch: 2 01:58:52 -57.984963 0.008962 LBFGSLineSearch: 3 01:58:52 -57.984979 0.002296 LBFGSLineSearch: 4 01:58:52 -57.984981 0.002463 LBFGSLineSearch: 5 01:58:52 -57.984983 0.003484 LBFGSLineSearch: 6 01:58:52 -57.984986 0.002593 LBFGSLineSearch: 7 01:58:52 -57.984990 0.002867 LBFGSLineSearch: 8 01:58:52 -57.984992 0.003692 LBFGSLineSearch: 9 01:58:52 -57.984997 0.003281 LBFGSLineSearch: 10 01:58:53 -57.985000 0.001770 LBFGSLineSearch: 11 01:58:53 -57.985003 0.001282 LBFGSLineSearch: 12 01:58:53 -57.985003 0.001464 LBFGSLineSearch: 13 01:58:53 -57.985003 0.001471 LBFGSLineSearch: 14 01:58:53 -57.985004 0.001146 LBFGSLineSearch: 15 01:58:54 -57.985005 0.001656 LBFGSLineSearch: 16 01:58:54 -57.985005 0.000752 LBFGSLineSearch: 17 01:58:54 -57.985005 0.000006 Minimization converged after 17 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:59 -57.422839 0.046850 LBFGSLineSearch: 1 01:58:59 -57.423450 0.014514 LBFGSLineSearch: 2 01:59:00 -57.423484 0.010032 LBFGSLineSearch: 3 01:59:00 -57.423504 0.002575 LBFGSLineSearch: 4 01:59:01 -57.423506 0.002784 LBFGSLineSearch: 5 01:59:01 -57.423508 0.004038 LBFGSLineSearch: 6 01:59:01 -57.423512 0.003020 LBFGSLineSearch: 7 01:59:01 -57.423518 0.003483 LBFGSLineSearch: 8 01:59:01 -57.423522 0.003962 LBFGSLineSearch: 9 01:59:02 -57.423526 0.004625 LBFGSLineSearch: 10 01:59:02 -57.423531 0.003239 LBFGSLineSearch: 11 01:59:02 -57.423535 0.003473 LBFGSLineSearch: 12 01:59:02 -57.423538 0.001799 LBFGSLineSearch: 13 01:59:03 -57.423538 0.001211 LBFGSLineSearch: 14 01:59:03 -57.423540 0.000029 LBFGSLineSearch: 15 01:59:03 -57.423540 0.000000 Minimization converged after 15 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:08 -56.794103 0.052453 LBFGSLineSearch: 1 01:59:08 -56.794861 0.016098 LBFGSLineSearch: 2 01:59:08 -56.794903 0.011230 LBFGSLineSearch: 3 01:59:08 -56.794928 0.002896 LBFGSLineSearch: 4 01:59:08 -56.794931 0.003161 LBFGSLineSearch: 5 01:59:08 -56.794934 0.004707 LBFGSLineSearch: 6 01:59:09 -56.794939 0.003550 LBFGSLineSearch: 7 01:59:09 -56.794946 0.004290 LBFGSLineSearch: 8 01:59:10 -56.794952 0.003971 LBFGSLineSearch: 9 01:59:10 -56.794957 0.006444 LBFGSLineSearch: 10 01:59:10 -56.794968 0.004203 LBFGSLineSearch: 11 01:59:10 -56.794972 0.004029 LBFGSLineSearch: 12 01:59:11 -56.794977 0.002312 LBFGSLineSearch: 13 01:59:11 -56.794979 0.001164 LBFGSLineSearch: 14 01:59:11 -56.794982 0.000481 LBFGSLineSearch: 15 01:59:12 -56.794982 0.000067 LBFGSLineSearch: 16 01:59:12 -56.794982 0.000000 Minimization converged after 16 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:17 -56.090435 0.058712 LBFGSLineSearch: 1 01:59:17 -56.091375 0.017823 LBFGSLineSearch: 2 01:59:17 -56.091427 0.012589 LBFGSLineSearch: 3 01:59:18 -56.091458 0.003270 LBFGSLineSearch: 4 01:59:18 -56.091462 0.003610 LBFGSLineSearch: 5 01:59:18 -56.091466 0.005520 LBFGSLineSearch: 6 01:59:18 -56.091473 0.004224 LBFGSLineSearch: 7 01:59:18 -56.091482 0.005231 LBFGSLineSearch: 8 01:59:18 -56.091492 0.004979 LBFGSLineSearch: 9 01:59:18 -56.091498 0.008196 LBFGSLineSearch: 10 01:59:18 -56.091517 0.005192 LBFGSLineSearch: 11 01:59:19 -56.091524 0.006242 LBFGSLineSearch: 12 01:59:19 -56.091536 0.003252 LBFGSLineSearch: 13 01:59:19 -56.091537 0.002123 LBFGSLineSearch: 14 01:59:19 -56.091544 0.000580 LBFGSLineSearch: 15 01:59:19 -56.091544 0.000023 LBFGSLineSearch: 16 01:59:19 -56.091544 0.000001 Minimization converged after 16 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:24 -55.303213 0.065695 LBFGSLineSearch: 1 01:59:24 -55.304378 0.019687 LBFGSLineSearch: 2 01:59:24 -55.304440 0.014151 LBFGSLineSearch: 3 01:59:25 -55.304480 0.003768 LBFGSLineSearch: 4 01:59:25 -55.304485 0.004170 LBFGSLineSearch: 5 01:59:25 -55.304491 0.006551 LBFGSLineSearch: 6 01:59:25 -55.304501 0.005134 LBFGSLineSearch: 7 01:59:25 -55.304512 0.006466 LBFGSLineSearch: 8 01:59:26 -55.304528 0.006473 LBFGSLineSearch: 9 01:59:26 -55.304537 0.009971 LBFGSLineSearch: 10 01:59:26 -55.304582 0.009717 LBFGSLineSearch: 11 01:59:26 -55.304625 0.004472 LBFGSLineSearch: 12 01:59:27 -55.304627 0.005337 LBFGSLineSearch: 13 01:59:27 -55.304629 0.006092 LBFGSLineSearch: 14 01:59:27 -55.304653 0.000329 LBFGSLineSearch: 15 01:59:27 -55.304653 0.000073 LBFGSLineSearch: 16 01:59:27 -55.304653 0.000001 Minimization converged after 16 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:32 -54.423070 0.073466 LBFGSLineSearch: 1 01:59:33 -54.424509 0.021650 LBFGSLineSearch: 2 01:59:33 -54.424584 0.016063 LBFGSLineSearch: 3 01:59:33 -54.424637 0.004655 LBFGSLineSearch: 4 01:59:33 -54.424645 0.005003 LBFGSLineSearch: 5 01:59:34 -54.424654 0.008070 LBFGSLineSearch: 6 01:59:34 -54.424669 0.006627 LBFGSLineSearch: 7 01:59:34 -54.424684 0.008557 LBFGSLineSearch: 8 01:59:35 -54.424724 0.011610 LBFGSLineSearch: 9 01:59:35 -54.424779 0.014564 LBFGSLineSearch: 10 01:59:35 -54.424926 0.026615 LBFGSLineSearch: 11 01:59:35 -54.490280 0.382999 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 11 steps. Final forces: [[-2.16898162e-03 0.00000000e+00 2.73656752e-01] [ 2.16898162e-03 0.00000000e+00 2.73656752e-01] [ 2.16898162e-03 8.99441518e-30 -2.73656752e-01] [-2.16898162e-03 -8.99441518e-30 -2.73656752e-01] [-3.31265514e-02 1.79888304e-29 2.13626731e-02] [ 3.31265514e-02 -1.79888304e-29 2.13626731e-02] [ 3.31265514e-02 1.79888304e-29 -2.13626731e-02] [-3.31265514e-02 -1.79888304e-29 -2.13626731e-02] [ 8.18118413e-02 -4.49720759e-30 -3.91069711e-01] [-8.18118413e-02 4.49720759e-30 -3.91069711e-01] [-8.18118413e-02 4.49720759e-30 3.91069711e-01] [ 8.18118413e-02 -4.49720759e-30 3.91069711e-01]] Final stress: [-0.06746687 -0.09823265 -0.07011578 0. 0. 0. ] Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:41 -53.511858 0.399536 LBFGSLineSearch: 1 01:59:41 -53.547321 0.378174 LBFGSLineSearch: 2 01:59:41 -53.601440 0.339787 LBFGSLineSearch: 3 01:59:41 -53.731261 0.739935 LBFGSLineSearch: 4 01:59:41 -53.793865 0.967419 LBFGSLineSearch: 5 01:59:41 -53.832973 0.748144 LBFGSLineSearch: 6 01:59:41 -53.876631 0.721605 LBFGSLineSearch: 7 01:59:41 -53.940501 0.520272 LBFGSLineSearch: 8 01:59:42 -54.010114 0.492163 LBFGSLineSearch: 9 01:59:42 -54.054267 0.423435 LBFGSLineSearch: 10 01:59:42 -54.128962 0.703993 LBFGSLineSearch: 11 01:59:42 -54.219195 0.293325 LBFGSLineSearch: 12 01:59:42 -54.224316 0.239502 LBFGSLineSearch: 13 01:59:42 -54.229365 0.144019 LBFGSLineSearch: 14 01:59:42 -54.233262 0.066191 LBFGSLineSearch: 15 01:59:42 -54.234173 0.070067 LBFGSLineSearch: 16 01:59:42 -54.234531 0.050796 LBFGSLineSearch: 17 01:59:43 -54.235640 0.028972 LBFGSLineSearch: 18 01:59:43 -54.235783 0.029885 LBFGSLineSearch: 19 01:59:43 -54.236039 0.037330 LBFGSLineSearch: 20 01:59:43 -54.236631 0.001081 LBFGSLineSearch: 21 01:59:43 -54.236632 0.000067 LBFGSLineSearch: 22 01:59:43 -54.236632 0.000007 Minimization converged after 22 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:48 -53.153043 0.090303 LBFGSLineSearch: 1 01:59:49 -53.155171 0.014227 LBFGSLineSearch: 2 01:59:49 -53.155202 0.006773 LBFGSLineSearch: 3 01:59:49 -53.155211 0.005956 LBFGSLineSearch: 4 01:59:49 -53.155215 0.005819 LBFGSLineSearch: 5 01:59:49 -53.155220 0.004729 LBFGSLineSearch: 6 01:59:49 -53.155226 0.002645 LBFGSLineSearch: 7 01:59:49 -53.155230 0.002005 LBFGSLineSearch: 8 01:59:50 -53.155231 0.001946 LBFGSLineSearch: 9 01:59:50 -53.155233 0.000973 LBFGSLineSearch: 10 01:59:50 -53.155233 0.000524 LBFGSLineSearch: 11 01:59:50 -53.155233 0.000421 LBFGSLineSearch: 12 01:59:50 -53.155233 0.000164 LBFGSLineSearch: 13 01:59:50 -53.155233 0.000125 LBFGSLineSearch: 14 01:59:51 -53.155233 0.000002 Minimization converged after 14 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:56 -51.943842 0.100951 LBFGSLineSearch: 1 01:59:56 -51.946459 0.015499 LBFGSLineSearch: 2 01:59:56 -51.946495 0.007363 LBFGSLineSearch: 3 01:59:56 -51.946506 0.006589 LBFGSLineSearch: 4 01:59:57 -51.946511 0.006345 LBFGSLineSearch: 5 01:59:57 -51.946516 0.005202 LBFGSLineSearch: 6 01:59:57 -51.946523 0.002871 LBFGSLineSearch: 7 01:59:57 -51.946528 0.002275 LBFGSLineSearch: 8 01:59:57 -51.946530 0.002191 LBFGSLineSearch: 9 01:59:58 -51.946532 0.000953 LBFGSLineSearch: 10 01:59:58 -51.946532 0.000466 LBFGSLineSearch: 11 01:59:58 -51.946532 0.000386 LBFGSLineSearch: 12 01:59:58 -51.946532 0.000224 LBFGSLineSearch: 13 01:59:58 -51.946532 0.000142 LBFGSLineSearch: 14 01:59:58 -51.946532 0.000018 LBFGSLineSearch: 15 01:59:59 -51.946532 0.000006 Minimization converged after 15 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:04 -50.592804 0.112817 LBFGSLineSearch: 1 02:00:04 -50.596016 0.016824 LBFGSLineSearch: 2 02:00:05 -50.596058 0.007982 LBFGSLineSearch: 3 02:00:05 -50.596070 0.007278 LBFGSLineSearch: 4 02:00:05 -50.596076 0.006893 LBFGSLineSearch: 5 02:00:05 -50.596083 0.005703 LBFGSLineSearch: 6 02:00:05 -50.596091 0.003103 LBFGSLineSearch: 7 02:00:05 -50.596097 0.002566 LBFGSLineSearch: 8 02:00:06 -50.596099 0.002449 LBFGSLineSearch: 9 02:00:06 -50.596101 0.000898 LBFGSLineSearch: 10 02:00:06 -50.596101 0.000391 LBFGSLineSearch: 11 02:00:06 -50.596101 0.000349 LBFGSLineSearch: 12 02:00:06 -50.596101 0.000292 LBFGSLineSearch: 13 02:00:07 -50.596101 0.000217 LBFGSLineSearch: 14 02:00:07 -50.596101 0.000000 Minimization converged after 14 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:12 -49.083959 0.126012 LBFGSLineSearch: 1 02:00:13 -49.087892 0.018197 LBFGSLineSearch: 2 02:00:13 -49.087940 0.008631 LBFGSLineSearch: 3 02:00:13 -49.087955 0.007995 LBFGSLineSearch: 4 02:00:13 -49.087962 0.007463 LBFGSLineSearch: 5 02:00:13 -49.087969 0.006218 LBFGSLineSearch: 6 02:00:14 -49.087979 0.003349 LBFGSLineSearch: 7 02:00:14 -49.087986 0.002881 LBFGSLineSearch: 8 02:00:14 -49.087990 0.002660 LBFGSLineSearch: 9 02:00:14 -49.087991 0.000913 LBFGSLineSearch: 10 02:00:14 -49.087991 0.000489 LBFGSLineSearch: 11 02:00:14 -49.087991 0.000434 LBFGSLineSearch: 12 02:00:14 -49.087991 0.000356 LBFGSLineSearch: 13 02:00:14 -49.087991 0.000245 LBFGSLineSearch: 14 02:00:14 -49.087991 0.000130 LBFGSLineSearch: 15 02:00:14 -49.087991 0.000010 Minimization converged after 15 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:20 -47.399674 0.140701 LBFGSLineSearch: 1 02:00:21 -47.404476 0.019615 LBFGSLineSearch: 2 02:00:21 -47.404531 0.009304 LBFGSLineSearch: 3 02:00:22 -47.404548 0.008757 LBFGSLineSearch: 4 02:00:22 -47.404557 0.008041 LBFGSLineSearch: 5 02:00:22 -47.404565 0.006741 LBFGSLineSearch: 6 02:00:23 -47.404577 0.003602 LBFGSLineSearch: 7 02:00:23 -47.404586 0.003208 LBFGSLineSearch: 8 02:00:23 -47.404589 0.002809 LBFGSLineSearch: 9 02:00:23 -47.404591 0.000859 LBFGSLineSearch: 10 02:00:23 -47.404591 0.000608 LBFGSLineSearch: 11 02:00:23 -47.404591 0.000536 LBFGSLineSearch: 12 02:00:23 -47.404591 0.000408 LBFGSLineSearch: 13 02:00:23 -47.404591 0.000316 LBFGSLineSearch: 14 02:00:24 -47.404591 0.000087 LBFGSLineSearch: 15 02:00:24 -47.404591 0.000010 Minimization converged after 15 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:28 -45.520496 0.157014 LBFGSLineSearch: 1 02:00:29 -45.526344 0.021099 LBFGSLineSearch: 2 02:00:29 -45.526407 0.009991 LBFGSLineSearch: 3 02:00:29 -45.526427 0.009560 LBFGSLineSearch: 4 02:00:29 -45.526436 0.008636 LBFGSLineSearch: 5 02:00:30 -45.526447 0.007268 LBFGSLineSearch: 6 02:00:30 -45.526461 0.003867 LBFGSLineSearch: 7 02:00:30 -45.526471 0.003533 LBFGSLineSearch: 8 02:00:30 -45.526475 0.002918 LBFGSLineSearch: 9 02:00:31 -45.526477 0.000821 LBFGSLineSearch: 10 02:00:31 -45.526477 0.000748 LBFGSLineSearch: 11 02:00:31 -45.526477 0.000639 LBFGSLineSearch: 12 02:00:31 -45.526477 0.000319 LBFGSLineSearch: 13 02:00:31 -45.526477 0.000305 LBFGSLineSearch: 14 02:00:32 -45.526477 0.000180 LBFGSLineSearch: 15 02:00:32 -45.526477 0.000078 LBFGSLineSearch: 16 02:00:32 -45.526477 0.000025 LBFGSLineSearch: 17 02:00:33 -45.526477 0.000000 Minimization converged after 17 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:38 -43.424997 0.175123 LBFGSLineSearch: 1 02:00:38 -43.432100 0.022633 LBFGSLineSearch: 2 02:00:38 -43.432171 0.010689 LBFGSLineSearch: 3 02:00:38 -43.432194 0.010397 LBFGSLineSearch: 4 02:00:38 -43.432205 0.009233 LBFGSLineSearch: 5 02:00:39 -43.432217 0.007895 LBFGSLineSearch: 6 02:00:39 -43.432234 0.004145 LBFGSLineSearch: 7 02:00:39 -43.432245 0.003846 LBFGSLineSearch: 8 02:00:39 -43.432250 0.002905 LBFGSLineSearch: 9 02:00:40 -43.432252 0.000970 LBFGSLineSearch: 10 02:00:40 -43.432252 0.000912 LBFGSLineSearch: 11 02:00:40 -43.432252 0.000788 LBFGSLineSearch: 12 02:00:41 -43.432252 0.000410 LBFGSLineSearch: 13 02:00:41 -43.432253 0.000406 LBFGSLineSearch: 14 02:00:41 -43.432253 0.000297 LBFGSLineSearch: 15 02:00:41 -43.432253 0.000001 Minimization converged after 15 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:47 -41.089602 0.195221 LBFGSLineSearch: 1 02:00:47 -41.098203 0.024180 LBFGSLineSearch: 2 02:00:47 -41.098283 0.011399 LBFGSLineSearch: 3 02:00:47 -41.098309 0.011254 LBFGSLineSearch: 4 02:00:47 -41.098322 0.009805 LBFGSLineSearch: 5 02:00:47 -41.098337 0.008802 LBFGSLineSearch: 6 02:00:48 -41.098355 0.004443 LBFGSLineSearch: 7 02:00:48 -41.098369 0.004115 LBFGSLineSearch: 8 02:00:48 -41.098374 0.002834 LBFGSLineSearch: 9 02:00:48 -41.098376 0.001152 LBFGSLineSearch: 10 02:00:48 -41.098376 0.001098 LBFGSLineSearch: 11 02:00:48 -41.098376 0.000954 LBFGSLineSearch: 12 02:00:48 -41.098377 0.000672 LBFGSLineSearch: 13 02:00:48 -41.098377 0.000782 LBFGSLineSearch: 14 02:00:48 -41.098377 0.000006 Minimization converged after 14 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:55 -38.488400 0.217500 LBFGSLineSearch: 1 02:00:55 -38.498785 0.025735 LBFGSLineSearch: 2 02:00:55 -38.498874 0.012114 LBFGSLineSearch: 3 02:00:55 -38.498904 0.012129 LBFGSLineSearch: 4 02:00:55 -38.498919 0.010336 LBFGSLineSearch: 5 02:00:56 -38.498936 0.009808 LBFGSLineSearch: 6 02:00:56 -38.498957 0.004774 LBFGSLineSearch: 7 02:00:56 -38.498973 0.004330 LBFGSLineSearch: 8 02:00:56 -38.498979 0.002661 LBFGSLineSearch: 9 02:00:56 -38.498981 0.001360 LBFGSLineSearch: 10 02:00:56 -38.498981 0.001227 LBFGSLineSearch: 11 02:00:56 -38.498981 0.001061 LBFGSLineSearch: 12 02:00:56 -38.498981 0.000842 LBFGSLineSearch: 13 02:00:56 -38.498982 0.000283 LBFGSLineSearch: 14 02:00:56 -38.498982 0.000005 Minimization converged after 14 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:01 -35.592957 0.242170 LBFGSLineSearch: 1 02:01:01 -35.605455 0.027427 LBFGSLineSearch: 2 02:01:02 -35.605553 0.012825 LBFGSLineSearch: 3 02:01:02 -35.605587 0.013020 LBFGSLineSearch: 4 02:01:02 -35.605604 0.010808 LBFGSLineSearch: 5 02:01:02 -35.605625 0.010885 LBFGSLineSearch: 6 02:01:03 -35.605649 0.005160 LBFGSLineSearch: 7 02:01:03 -35.605667 0.004520 LBFGSLineSearch: 8 02:01:03 -35.605673 0.002169 LBFGSLineSearch: 9 02:01:03 -35.605675 0.001594 LBFGSLineSearch: 10 02:01:04 -35.605675 0.001406 LBFGSLineSearch: 11 02:01:04 -35.605676 0.001241 LBFGSLineSearch: 12 02:01:04 -35.605676 0.000947 LBFGSLineSearch: 13 02:01:04 -35.605677 0.000379 LBFGSLineSearch: 14 02:01:04 -35.605677 0.000000 Minimization converged after 14 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:09 -32.372098 0.269465 LBFGSLineSearch: 1 02:01:09 -32.387092 0.029296 LBFGSLineSearch: 2 02:01:09 -32.387178 0.019169 LBFGSLineSearch: 3 02:01:10 -32.387221 0.013681 LBFGSLineSearch: 4 02:01:10 -32.387242 0.012927 LBFGSLineSearch: 5 02:01:10 -32.387260 0.009640 LBFGSLineSearch: 6 02:01:10 -32.387293 0.007087 LBFGSLineSearch: 7 02:01:10 -32.387306 0.006533 LBFGSLineSearch: 8 02:01:11 -32.387315 0.005556 LBFGSLineSearch: 9 02:01:11 -32.387324 0.006985 LBFGSLineSearch: 10 02:01:11 -32.387334 0.003627 LBFGSLineSearch: 11 02:01:11 -32.387337 0.003413 LBFGSLineSearch: 12 02:01:12 -32.387338 0.001666 LBFGSLineSearch: 13 02:01:12 -32.387339 0.001341 LBFGSLineSearch: 14 02:01:12 -32.387340 0.001287 LBFGSLineSearch: 15 02:01:13 -32.387340 0.000014 LBFGSLineSearch: 16 02:01:13 -32.387340 0.000000 Minimization converged after 16 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:19 -28.791693 0.299637 LBFGSLineSearch: 1 02:01:19 -28.809620 0.031423 LBFGSLineSearch: 2 02:01:19 -28.809718 0.019901 LBFGSLineSearch: 3 02:01:19 -28.809763 0.014207 LBFGSLineSearch: 4 02:01:19 -28.809787 0.013673 LBFGSLineSearch: 5 02:01:19 -28.809809 0.010881 LBFGSLineSearch: 6 02:01:19 -28.809846 0.007126 LBFGSLineSearch: 7 02:01:20 -28.809861 0.007510 LBFGSLineSearch: 8 02:01:20 -28.809872 0.006265 LBFGSLineSearch: 9 02:01:20 -28.809883 0.007296 LBFGSLineSearch: 10 02:01:20 -28.809892 0.003347 LBFGSLineSearch: 11 02:01:20 -28.809895 0.003426 LBFGSLineSearch: 12 02:01:20 -28.809897 0.001913 LBFGSLineSearch: 13 02:01:20 -28.809898 0.001451 LBFGSLineSearch: 14 02:01:20 -28.809899 0.001451 LBFGSLineSearch: 15 02:01:20 -28.809900 0.000236 LBFGSLineSearch: 16 02:01:21 -28.809900 0.000006 Minimization converged after 16 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:26 -24.814419 0.332960 LBFGSLineSearch: 1 02:01:26 -24.831597 0.153793 LBFGSLineSearch: 2 02:01:26 -24.835891 0.020725 LBFGSLineSearch: 3 02:01:27 -24.835953 0.015275 LBFGSLineSearch: 4 02:01:27 -24.835977 0.015482 LBFGSLineSearch: 5 02:01:27 -24.836008 0.011588 LBFGSLineSearch: 6 02:01:28 -24.836049 0.008456 LBFGSLineSearch: 7 02:01:28 -24.836065 0.010333 LBFGSLineSearch: 8 02:01:28 -24.836083 0.003699 LBFGSLineSearch: 9 02:01:29 -24.836089 0.002932 LBFGSLineSearch: 10 02:01:29 -24.836090 0.002356 LBFGSLineSearch: 11 02:01:29 -24.836091 0.001738 LBFGSLineSearch: 12 02:01:29 -24.836092 0.001690 LBFGSLineSearch: 13 02:01:29 -24.836094 0.000015 LBFGSLineSearch: 14 02:01:29 -24.836094 0.000000 Minimization converged after 14 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:34 -20.399504 0.369716 LBFGSLineSearch: 1 02:01:35 -20.420375 0.162948 LBFGSLineSearch: 2 02:01:35 -20.424998 0.021322 LBFGSLineSearch: 3 02:01:35 -20.425067 0.016429 LBFGSLineSearch: 4 02:01:36 -20.425092 0.017032 LBFGSLineSearch: 5 02:01:36 -20.425128 0.012255 LBFGSLineSearch: 6 02:01:36 -20.425175 0.008975 LBFGSLineSearch: 7 02:01:36 -20.425197 0.011836 LBFGSLineSearch: 8 02:01:36 -20.425213 0.004108 LBFGSLineSearch: 9 02:01:37 -20.425218 0.003249 LBFGSLineSearch: 10 02:01:37 -20.425219 0.002640 LBFGSLineSearch: 11 02:01:37 -20.425220 0.001972 LBFGSLineSearch: 12 02:01:37 -20.425221 0.001773 LBFGSLineSearch: 13 02:01:37 -20.425224 0.000015 LBFGSLineSearch: 14 02:01:38 -20.425224 0.000000 Minimization converged after 14 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:43 -15.502466 0.410230 LBFGSLineSearch: 1 02:01:44 -15.527746 0.171317 LBFGSLineSearch: 2 02:01:44 -15.532634 0.021850 LBFGSLineSearch: 3 02:01:44 -15.532709 0.017502 LBFGSLineSearch: 4 02:01:44 -15.532737 0.018897 LBFGSLineSearch: 5 02:01:44 -15.532779 0.013225 LBFGSLineSearch: 6 02:01:44 -15.532831 0.009360 LBFGSLineSearch: 7 02:01:45 -15.532866 0.008015 LBFGSLineSearch: 8 02:01:45 -15.532871 0.004125 LBFGSLineSearch: 9 02:01:45 -15.532874 0.004613 LBFGSLineSearch: 10 02:01:45 -15.532878 0.002798 LBFGSLineSearch: 11 02:01:46 -15.532881 0.001977 LBFGSLineSearch: 12 02:01:46 -15.532884 0.001200 LBFGSLineSearch: 13 02:01:46 -15.532884 0.000151 LBFGSLineSearch: 14 02:01:46 -15.532884 0.000000 Minimization converged after 14 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:51 -10.074824 0.454838 LBFGSLineSearch: 1 02:01:51 -10.105342 0.178465 LBFGSLineSearch: 2 02:01:52 -10.110401 0.022306 LBFGSLineSearch: 3 02:01:52 -10.110484 0.018371 LBFGSLineSearch: 4 02:01:52 -10.110514 0.021063 LBFGSLineSearch: 5 02:01:52 -10.110565 0.014070 LBFGSLineSearch: 6 02:01:52 -10.110620 0.010547 LBFGSLineSearch: 7 02:01:52 -10.110661 0.006688 LBFGSLineSearch: 8 02:01:52 -10.110665 0.004978 LBFGSLineSearch: 9 02:01:52 -10.110668 0.004267 LBFGSLineSearch: 10 02:01:53 -10.110672 0.003128 LBFGSLineSearch: 11 02:01:53 -10.110675 0.002148 LBFGSLineSearch: 12 02:01:53 -10.110678 0.001066 LBFGSLineSearch: 13 02:01:53 -10.110678 0.000001 Minimization converged after 13 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:58 -4.063792 0.503907 LBFGSLineSearch: 1 02:01:58 -4.100503 0.183856 LBFGSLineSearch: 2 02:01:59 -4.105608 0.023560 LBFGSLineSearch: 3 02:01:59 -4.105699 0.018877 LBFGSLineSearch: 4 02:01:59 -4.105731 0.022545 LBFGSLineSearch: 5 02:01:59 -4.105793 0.013089 LBFGSLineSearch: 6 02:01:59 -4.105850 0.012680 LBFGSLineSearch: 7 02:01:59 -4.105892 0.008720 LBFGSLineSearch: 8 02:01:59 -4.105901 0.006188 LBFGSLineSearch: 9 02:01:59 -4.105903 0.004943 LBFGSLineSearch: 10 02:01:59 -4.105906 0.004722 LBFGSLineSearch: 11 02:02:00 -4.105911 0.002757 LBFGSLineSearch: 12 02:02:00 -4.105915 0.002073 LBFGSLineSearch: 13 02:02:00 -4.105917 0.000331 LBFGSLineSearch: 14 02:02:00 -4.105917 0.000003 Minimization converged after 14 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:06 2.588038 0.557831 LBFGSLineSearch: 1 02:02:06 2.544048 0.186825 LBFGSLineSearch: 2 02:02:06 2.539051 0.025424 LBFGSLineSearch: 3 02:02:06 2.538955 0.018856 LBFGSLineSearch: 4 02:02:06 2.538920 0.022279 LBFGSLineSearch: 5 02:02:06 2.538851 0.013307 LBFGSLineSearch: 6 02:02:06 2.538789 0.016241 LBFGSLineSearch: 7 02:02:06 2.538741 0.010910 LBFGSLineSearch: 8 02:02:07 2.538727 0.006682 LBFGSLineSearch: 9 02:02:07 2.538723 0.005586 LBFGSLineSearch: 10 02:02:07 2.538720 0.004289 LBFGSLineSearch: 11 02:02:07 2.538713 0.004314 LBFGSLineSearch: 12 02:02:07 2.538711 0.002913 LBFGSLineSearch: 13 02:02:07 2.538708 0.001300 LBFGSLineSearch: 14 02:02:08 2.538707 0.000437 LBFGSLineSearch: 15 02:02:08 2.538707 0.000050 LBFGSLineSearch: 16 02:02:08 2.538707 0.000000 Minimization converged after 16 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:14 9.943046 0.617028 LBFGSLineSearch: 1 02:02:14 9.890551 0.186567 LBFGSLineSearch: 2 02:02:14 9.885847 0.027351 LBFGSLineSearch: 3 02:02:14 9.885747 0.018341 LBFGSLineSearch: 4 02:02:15 9.885714 0.019689 LBFGSLineSearch: 5 02:02:15 9.885672 0.022206 LBFGSLineSearch: 6 02:02:15 9.885569 0.014185 LBFGSLineSearch: 7 02:02:15 9.885521 0.018281 LBFGSLineSearch: 8 02:02:15 9.885484 0.006588 LBFGSLineSearch: 9 02:02:15 9.885481 0.005794 LBFGSLineSearch: 10 02:02:16 9.885464 0.002585 LBFGSLineSearch: 11 02:02:16 9.885463 0.001223 LBFGSLineSearch: 12 02:02:16 9.885463 0.000858 LBFGSLineSearch: 13 02:02:16 9.885463 0.000575 LBFGSLineSearch: 14 02:02:16 9.885463 0.000368 LBFGSLineSearch: 15 02:02:16 9.885463 0.000075 LBFGSLineSearch: 16 02:02:16 9.885463 0.000000 Minimization converged after 16 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:23 18.068950 0.681957 LBFGSLineSearch: 1 02:02:23 18.006586 0.182094 LBFGSLineSearch: 2 02:02:23 18.002375 0.029326 LBFGSLineSearch: 3 02:02:23 18.002276 0.021443 LBFGSLineSearch: 4 02:02:23 18.002230 0.020771 LBFGSLineSearch: 5 02:02:23 18.002186 0.022264 LBFGSLineSearch: 6 02:02:24 18.002071 0.013182 LBFGSLineSearch: 7 02:02:24 18.002016 0.018069 LBFGSLineSearch: 8 02:02:24 18.001970 0.007033 LBFGSLineSearch: 9 02:02:24 18.001965 0.006256 LBFGSLineSearch: 10 02:02:25 18.001950 0.007787 LBFGSLineSearch: 11 02:02:25 18.001946 0.002931 LBFGSLineSearch: 12 02:02:25 18.001946 0.001904 LBFGSLineSearch: 13 02:02:25 18.001945 0.002077 LBFGSLineSearch: 14 02:02:25 18.001945 0.000073 LBFGSLineSearch: 15 02:02:25 18.001945 0.000002 Minimization converged after 15 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:31 27.039194 0.753106 LBFGSLineSearch: 1 02:02:32 26.965468 0.172225 LBFGSLineSearch: 2 02:02:32 26.961950 0.031339 LBFGSLineSearch: 3 02:02:32 26.961851 0.024315 LBFGSLineSearch: 4 02:02:32 26.961792 0.022416 LBFGSLineSearch: 5 02:02:33 26.961751 0.022384 LBFGSLineSearch: 6 02:02:33 26.961688 0.026103 LBFGSLineSearch: 7 02:02:33 26.961551 0.016827 LBFGSLineSearch: 8 02:02:33 26.961495 0.007775 LBFGSLineSearch: 9 02:02:34 26.961481 0.008410 LBFGSLineSearch: 10 02:02:34 26.961474 0.004938 LBFGSLineSearch: 11 02:02:34 26.961467 0.002735 LBFGSLineSearch: 12 02:02:34 26.961465 0.001468 LBFGSLineSearch: 13 02:02:34 26.961464 0.000834 LBFGSLineSearch: 14 02:02:34 26.961464 0.000257 LBFGSLineSearch: 15 02:02:34 26.961464 0.000000 Minimization converged after 15 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:40 36.933363 0.830991 LBFGSLineSearch: 1 02:02:40 36.846671 0.155536 LBFGSLineSearch: 2 02:02:40 36.844013 0.033374 LBFGSLineSearch: 3 02:02:40 36.843915 0.026650 LBFGSLineSearch: 4 02:02:40 36.843818 0.022950 LBFGSLineSearch: 5 02:02:40 36.843714 0.025304 LBFGSLineSearch: 6 02:02:40 36.843639 0.015683 LBFGSLineSearch: 7 02:02:40 36.843557 0.017240 LBFGSLineSearch: 8 02:02:41 36.843503 0.008040 LBFGSLineSearch: 9 02:02:41 36.843488 0.011066 LBFGSLineSearch: 10 02:02:41 36.843481 0.004706 LBFGSLineSearch: 11 02:02:41 36.843469 0.002859 LBFGSLineSearch: 12 02:02:42 36.843465 0.002276 LBFGSLineSearch: 13 02:02:42 36.843464 0.000828 LBFGSLineSearch: 14 02:02:42 36.843464 0.000199 LBFGSLineSearch: 15 02:02:42 36.843464 0.000000 Minimization converged after 15 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:47 47.837625 0.916180 LBFGSLineSearch: 1 02:02:47 47.736290 0.130326 LBFGSLineSearch: 2 02:02:48 47.734578 0.035416 LBFGSLineSearch: 3 02:02:48 47.734491 0.032888 LBFGSLineSearch: 4 02:02:48 47.734393 0.028041 LBFGSLineSearch: 5 02:02:48 47.734334 0.024596 LBFGSLineSearch: 6 02:02:48 47.734262 0.022368 LBFGSLineSearch: 7 02:02:48 47.734078 0.016368 LBFGSLineSearch: 8 02:02:48 47.734009 0.011947 LBFGSLineSearch: 9 02:02:48 47.733999 0.009750 LBFGSLineSearch: 10 02:02:48 47.733992 0.007805 LBFGSLineSearch: 11 02:02:48 47.733975 0.006668 LBFGSLineSearch: 12 02:02:48 47.733966 0.009834 LBFGSLineSearch: 13 02:02:48 47.733953 0.001873 LBFGSLineSearch: 14 02:02:49 47.733953 0.000819 LBFGSLineSearch: 15 02:02:49 47.733953 0.000217 LBFGSLineSearch: 16 02:02:49 47.733953 0.000000 Minimization converged after 16 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:54 59.845198 1.009270 LBFGSLineSearch: 1 02:02:54 59.727525 0.094574 LBFGSLineSearch: 2 02:02:54 59.726693 0.037447 LBFGSLineSearch: 3 02:02:54 59.726589 0.037647 LBFGSLineSearch: 4 02:02:54 59.726455 0.027516 LBFGSLineSearch: 5 02:02:54 59.726367 0.027482 LBFGSLineSearch: 6 02:02:54 59.726176 0.018320 LBFGSLineSearch: 7 02:02:55 59.726057 0.014710 LBFGSLineSearch: 8 02:02:55 59.726039 0.011138 LBFGSLineSearch: 9 02:02:55 59.726028 0.009809 LBFGSLineSearch: 10 02:02:55 59.726009 0.008550 LBFGSLineSearch: 11 02:02:56 59.725980 0.005870 LBFGSLineSearch: 12 02:02:56 59.725977 0.002455 LBFGSLineSearch: 13 02:02:56 59.725977 0.000772 LBFGSLineSearch: 14 02:02:56 59.725977 0.000123 LBFGSLineSearch: 15 02:02:56 59.725977 0.000004 Minimization converged after 15 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:02 73.056837 1.110905 LBFGSLineSearch: 1 02:03:02 72.921205 0.052413 LBFGSLineSearch: 2 02:03:02 72.920932 0.039449 LBFGSLineSearch: 3 02:03:02 72.920741 0.045310 LBFGSLineSearch: 4 02:03:02 72.920636 0.029905 LBFGSLineSearch: 5 02:03:02 72.920475 0.023169 LBFGSLineSearch: 6 02:03:02 72.920336 0.027000 LBFGSLineSearch: 7 02:03:02 72.920196 0.010833 LBFGSLineSearch: 8 02:03:02 72.920175 0.014579 LBFGSLineSearch: 9 02:03:03 72.920154 0.010233 LBFGSLineSearch: 10 02:03:03 72.920126 0.015030 LBFGSLineSearch: 11 02:03:03 72.920111 0.006848 LBFGSLineSearch: 12 02:03:03 72.920107 0.001120 LBFGSLineSearch: 13 02:03:03 72.920107 0.000174 LBFGSLineSearch: 14 02:03:03 72.920107 0.000010 LBFGSLineSearch: 15 02:03:03 72.920107 0.000000 Minimization converged after 15 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:08 87.581366 1.221772 LBFGSLineSearch: 1 02:03:08 87.426178 0.058648 LBFGSLineSearch: 2 02:03:09 87.425920 0.045777 LBFGSLineSearch: 3 02:03:09 87.425683 0.039941 LBFGSLineSearch: 4 02:03:09 87.425573 0.040640 LBFGSLineSearch: 5 02:03:10 87.425395 0.029810 LBFGSLineSearch: 6 02:03:10 87.425219 0.033373 LBFGSLineSearch: 7 02:03:10 87.425079 0.017002 LBFGSLineSearch: 8 02:03:10 87.425051 0.017212 LBFGSLineSearch: 9 02:03:10 87.425023 0.011862 LBFGSLineSearch: 10 02:03:11 87.424975 0.009365 LBFGSLineSearch: 11 02:03:11 87.424966 0.003616 LBFGSLineSearch: 12 02:03:11 87.424965 0.000961 LBFGSLineSearch: 13 02:03:11 87.424965 0.000390 LBFGSLineSearch: 14 02:03:11 87.424965 0.000044 LBFGSLineSearch: 15 02:03:11 87.424965 0.000002 Minimization converged after 15 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:16 103.536221 1.342606 LBFGSLineSearch: 1 02:03:16 103.359151 0.063473 LBFGSLineSearch: 2 02:03:17 103.358878 0.053937 LBFGSLineSearch: 3 02:03:17 103.358607 0.043866 LBFGSLineSearch: 4 02:03:17 103.358475 0.044104 LBFGSLineSearch: 5 02:03:17 103.358280 0.032591 LBFGSLineSearch: 6 02:03:18 103.358069 0.037539 LBFGSLineSearch: 7 02:03:18 103.357914 0.020244 LBFGSLineSearch: 8 02:03:18 103.357877 0.019713 LBFGSLineSearch: 9 02:03:18 103.357840 0.013179 LBFGSLineSearch: 10 02:03:19 103.357790 0.015301 LBFGSLineSearch: 11 02:03:19 103.357773 0.008926 LBFGSLineSearch: 12 02:03:19 103.357766 0.002120 LBFGSLineSearch: 13 02:03:19 103.357766 0.000624 LBFGSLineSearch: 14 02:03:19 103.357766 0.000024 LBFGSLineSearch: 15 02:03:19 103.357766 0.000001 Minimization converged after 15 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:24 121.048035 1.474189 LBFGSLineSearch: 1 02:03:24 120.846495 0.068772 LBFGSLineSearch: 2 02:03:25 120.846202 0.062989 LBFGSLineSearch: 3 02:03:25 120.845953 0.045437 LBFGSLineSearch: 4 02:03:25 120.845779 0.035657 LBFGSLineSearch: 5 02:03:25 120.845657 0.035350 LBFGSLineSearch: 6 02:03:25 120.845333 0.031164 LBFGSLineSearch: 7 02:03:25 120.845131 0.027269 LBFGSLineSearch: 8 02:03:25 120.845069 0.016335 LBFGSLineSearch: 9 02:03:26 120.845030 0.016784 LBFGSLineSearch: 10 02:03:26 120.844999 0.015286 LBFGSLineSearch: 11 02:03:26 120.844976 0.012693 LBFGSLineSearch: 12 02:03:26 120.844935 0.010831 LBFGSLineSearch: 13 02:03:26 120.844905 0.006038 LBFGSLineSearch: 14 02:03:27 120.844903 0.001267 LBFGSLineSearch: 15 02:03:27 120.844903 0.000294 LBFGSLineSearch: 16 02:03:28 120.844903 0.000042 LBFGSLineSearch: 17 02:03:28 120.844903 0.000001 Minimization converged after 17 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:34 140.253242 1.617362 LBFGSLineSearch: 1 02:03:34 140.024392 0.074677 LBFGSLineSearch: 2 02:03:34 140.024076 0.072970 LBFGSLineSearch: 3 02:03:34 140.023773 0.050240 LBFGSLineSearch: 4 02:03:34 140.023586 0.039532 LBFGSLineSearch: 5 02:03:35 140.023446 0.038377 LBFGSLineSearch: 6 02:03:35 140.023068 0.028524 LBFGSLineSearch: 7 02:03:35 140.022882 0.027093 LBFGSLineSearch: 8 02:03:35 140.022761 0.018615 LBFGSLineSearch: 9 02:03:35 140.022706 0.020050 LBFGSLineSearch: 10 02:03:35 140.022664 0.017577 LBFGSLineSearch: 11 02:03:35 140.022649 0.015145 LBFGSLineSearch: 12 02:03:35 140.022617 0.018396 LBFGSLineSearch: 13 02:03:36 140.022553 0.003490 LBFGSLineSearch: 14 02:03:36 140.022552 0.000793 LBFGSLineSearch: 15 02:03:36 140.022552 0.000176 LBFGSLineSearch: 16 02:03:36 140.022552 0.000017 LBFGSLineSearch: 17 02:03:36 140.022552 0.000000 Minimization converged after 17 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:41 161.298726 1.773014 LBFGSLineSearch: 1 02:03:41 161.039451 0.081224 LBFGSLineSearch: 2 02:03:42 161.039103 0.083821 LBFGSLineSearch: 3 02:03:42 161.038737 0.055717 LBFGSLineSearch: 4 02:03:42 161.038536 0.043911 LBFGSLineSearch: 5 02:03:42 161.038376 0.041960 LBFGSLineSearch: 6 02:03:42 161.037972 0.042899 LBFGSLineSearch: 7 02:03:42 161.037718 0.032165 LBFGSLineSearch: 8 02:03:42 161.037589 0.019634 LBFGSLineSearch: 9 02:03:42 161.037517 0.022006 LBFGSLineSearch: 10 02:03:43 161.037472 0.021802 LBFGSLineSearch: 11 02:03:43 161.037443 0.019462 LBFGSLineSearch: 12 02:03:43 161.037416 0.019084 LBFGSLineSearch: 13 02:03:43 161.037339 0.012456 LBFGSLineSearch: 14 02:03:43 161.037317 0.003930 LBFGSLineSearch: 15 02:03:43 161.037316 0.000642 LBFGSLineSearch: 16 02:03:43 161.037315 0.000026 LBFGSLineSearch: 17 02:03:43 161.037315 0.000003 Minimization converged after 17 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:49 184.342489 1.942098 LBFGSLineSearch: 1 02:03:49 184.049379 0.088511 LBFGSLineSearch: 2 02:03:49 184.048989 0.095487 LBFGSLineSearch: 3 02:03:49 184.048549 0.061880 LBFGSLineSearch: 4 02:03:50 184.048333 0.048859 LBFGSLineSearch: 5 02:03:50 184.048186 0.043732 LBFGSLineSearch: 6 02:03:50 184.047947 0.040069 LBFGSLineSearch: 7 02:03:50 184.047492 0.061306 LBFGSLineSearch: 8 02:03:50 184.047238 0.023835 LBFGSLineSearch: 9 02:03:50 184.047131 0.026602 LBFGSLineSearch: 10 02:03:50 184.047052 0.022063 LBFGSLineSearch: 11 02:03:51 184.046969 0.032597 LBFGSLineSearch: 12 02:03:51 184.046895 0.003222 LBFGSLineSearch: 13 02:03:51 184.046894 0.000844 LBFGSLineSearch: 14 02:03:51 184.046894 0.000028 LBFGSLineSearch: 15 02:03:51 184.046894 0.000001 Minimization converged after 15 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:56 209.554371 2.125623 LBFGSLineSearch: 1 02:03:56 209.223691 0.096644 LBFGSLineSearch: 2 02:03:56 209.223247 0.107880 LBFGSLineSearch: 3 02:03:57 209.222722 0.068709 LBFGSLineSearch: 4 02:03:57 209.222491 0.054450 LBFGSLineSearch: 5 02:03:58 209.222317 0.048804 LBFGSLineSearch: 6 02:03:58 209.222048 0.047248 LBFGSLineSearch: 7 02:03:58 209.221428 0.055274 LBFGSLineSearch: 8 02:03:59 209.221208 0.025224 LBFGSLineSearch: 9 02:03:59 209.221097 0.024006 LBFGSLineSearch: 10 02:03:59 209.221015 0.024321 LBFGSLineSearch: 11 02:03:59 209.220980 0.023297 LBFGSLineSearch: 12 02:04:00 209.220938 0.020857 LBFGSLineSearch: 13 02:04:00 209.220823 0.011401 LBFGSLineSearch: 14 02:04:00 209.220803 0.003447 LBFGSLineSearch: 15 02:04:00 209.220802 0.000500 LBFGSLineSearch: 16 02:04:00 209.220802 0.000055 LBFGSLineSearch: 17 02:04:01 209.220802 0.000005 Minimization converged after 17 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:05 237.116799 2.324669 LBFGSLineSearch: 1 02:04:06 236.744467 0.105670 LBFGSLineSearch: 2 02:04:06 236.743952 0.120772 LBFGSLineSearch: 3 02:04:06 236.743338 0.076124 LBFGSLineSearch: 4 02:04:06 236.743085 0.060729 LBFGSLineSearch: 5 02:04:06 236.742887 0.055202 LBFGSLineSearch: 6 02:04:06 236.742523 0.067212 LBFGSLineSearch: 7 02:04:07 236.741742 0.046272 LBFGSLineSearch: 8 02:04:07 236.741497 0.037802 LBFGSLineSearch: 9 02:04:07 236.741351 0.030151 LBFGSLineSearch: 10 02:04:07 236.741284 0.019771 LBFGSLineSearch: 11 02:04:08 236.741135 0.016102 LBFGSLineSearch: 12 02:04:08 236.741120 0.001926 LBFGSLineSearch: 13 02:04:08 236.741120 0.000020 LBFGSLineSearch: 14 02:04:09 236.741120 0.000000 Minimization converged after 14 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:14 267.225593 2.540373 LBFGSLineSearch: 1 02:04:14 266.807148 0.115705 LBFGSLineSearch: 2 02:04:14 266.806540 0.133940 LBFGSLineSearch: 3 02:04:14 266.805842 0.083918 LBFGSLineSearch: 4 02:04:14 266.805554 0.067693 LBFGSLineSearch: 5 02:04:14 266.805337 0.061496 LBFGSLineSearch: 6 02:04:14 266.804817 0.076753 LBFGSLineSearch: 7 02:04:15 266.803996 0.047465 LBFGSLineSearch: 8 02:04:15 266.803638 0.036974 LBFGSLineSearch: 9 02:04:15 266.803561 0.032754 LBFGSLineSearch: 10 02:04:15 266.803519 0.026317 LBFGSLineSearch: 11 02:04:15 266.803448 0.038101 LBFGSLineSearch: 12 02:04:15 266.803294 0.000618 LBFGSLineSearch: 13 02:04:15 266.803294 0.000152 LBFGSLineSearch: 14 02:04:15 266.803294 0.000001 Minimization converged after 14 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:21 300.090800 2.773959 LBFGSLineSearch: 1 02:04:21 299.621374 0.126811 LBFGSLineSearch: 2 02:04:21 299.620648 0.146986 LBFGSLineSearch: 3 02:04:21 299.619883 0.091854 LBFGSLineSearch: 4 02:04:21 299.619537 0.075254 LBFGSLineSearch: 5 02:04:21 299.619311 0.066146 LBFGSLineSearch: 6 02:04:21 299.618672 0.071949 LBFGSLineSearch: 7 02:04:21 299.617781 0.062668 LBFGSLineSearch: 8 02:04:22 299.617343 0.051444 LBFGSLineSearch: 9 02:04:22 299.617261 0.036316 LBFGSLineSearch: 10 02:04:22 299.617218 0.025202 LBFGSLineSearch: 11 02:04:22 299.617134 0.038645 LBFGSLineSearch: 12 02:04:22 299.616978 0.000347 LBFGSLineSearch: 13 02:04:22 299.616978 0.000007 Minimization converged after 13 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:27 335.937611 3.026716 LBFGSLineSearch: 1 02:04:27 335.411893 0.139107 LBFGSLineSearch: 2 02:04:27 335.411020 0.164697 LBFGSLineSearch: 3 02:04:27 335.410226 0.102885 LBFGSLineSearch: 4 02:04:27 335.409784 0.083175 LBFGSLineSearch: 5 02:04:28 335.409557 0.069503 LBFGSLineSearch: 6 02:04:28 335.408928 0.076681 LBFGSLineSearch: 7 02:04:28 335.407882 0.062462 LBFGSLineSearch: 8 02:04:28 335.407385 0.049950 LBFGSLineSearch: 9 02:04:28 335.407253 0.036946 LBFGSLineSearch: 10 02:04:28 335.407205 0.028602 LBFGSLineSearch: 11 02:04:29 335.407125 0.032793 LBFGSLineSearch: 12 02:04:29 335.406954 0.000169 LBFGSLineSearch: 13 02:04:29 335.406954 0.000004 Minimization converged after 13 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:34 375.007356 3.300036 LBFGSLineSearch: 1 02:04:35 374.419552 0.152616 LBFGSLineSearch: 2 02:04:35 374.418501 0.188044 LBFGSLineSearch: 3 02:04:35 374.417733 0.128284 LBFGSLineSearch: 4 02:04:35 374.417148 0.091182 LBFGSLineSearch: 5 02:04:35 374.416930 0.072384 LBFGSLineSearch: 6 02:04:35 374.416463 0.066286 LBFGSLineSearch: 7 02:04:35 374.415242 0.055799 LBFGSLineSearch: 8 02:04:35 374.414675 0.065594 LBFGSLineSearch: 9 02:04:35 374.414381 0.030197 LBFGSLineSearch: 10 02:04:36 374.414321 0.030712 LBFGSLineSearch: 11 02:04:36 374.414131 0.010999 LBFGSLineSearch: 12 02:04:36 374.414098 0.000127 LBFGSLineSearch: 13 02:04:36 374.414098 0.000001 Minimization converged after 13 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:41 417.558484 3.595367 LBFGSLineSearch: 1 02:04:41 416.902289 0.167557 LBFGSLineSearch: 2 02:04:42 416.901033 0.214082 LBFGSLineSearch: 3 02:04:42 416.899993 0.117435 LBFGSLineSearch: 4 02:04:42 416.899574 0.105194 LBFGSLineSearch: 5 02:04:42 416.899245 0.075186 LBFGSLineSearch: 6 02:04:42 416.898809 0.068307 LBFGSLineSearch: 7 02:04:42 416.897609 0.098891 LBFGSLineSearch: 8 02:04:42 416.896943 0.067065 LBFGSLineSearch: 9 02:04:42 416.896617 0.030766 LBFGSLineSearch: 10 02:04:42 416.896522 0.027927 LBFGSLineSearch: 11 02:04:42 416.896386 0.023793 LBFGSLineSearch: 12 02:04:42 416.896367 0.005525 LBFGSLineSearch: 13 02:04:42 416.896366 0.000004 Minimization converged after 13 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:48 463.867586 3.914269 LBFGSLineSearch: 1 02:04:48 463.136135 0.184100 LBFGSLineSearch: 2 02:04:48 463.134652 0.243008 LBFGSLineSearch: 3 02:04:48 463.133498 0.135821 LBFGSLineSearch: 4 02:04:49 463.132982 0.107020 LBFGSLineSearch: 5 02:04:49 463.132716 0.094141 LBFGSLineSearch: 6 02:04:49 463.132239 0.071778 LBFGSLineSearch: 7 02:04:50 463.131184 0.096567 LBFGSLineSearch: 8 02:04:50 463.130449 0.064861 LBFGSLineSearch: 9 02:04:50 463.130007 0.030871 LBFGSLineSearch: 10 02:04:50 463.129919 0.022945 LBFGSLineSearch: 11 02:04:50 463.129823 0.019060 LBFGSLineSearch: 12 02:04:51 463.129790 0.004936 LBFGSLineSearch: 13 02:04:51 463.129789 0.000591 LBFGSLineSearch: 14 02:04:51 463.129789 0.000013 LBFGSLineSearch: 15 02:04:51 463.129789 0.000001 Minimization converged after 15 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:56 514.230382 4.258383 LBFGSLineSearch: 1 02:04:57 513.416205 0.202500 LBFGSLineSearch: 2 02:04:57 513.414483 0.275076 LBFGSLineSearch: 3 02:04:57 513.413181 0.156172 LBFGSLineSearch: 4 02:04:57 513.412600 0.112658 LBFGSLineSearch: 5 02:04:57 513.412253 0.077520 LBFGSLineSearch: 6 02:04:57 513.411795 0.073607 LBFGSLineSearch: 7 02:04:57 513.410909 0.092929 LBFGSLineSearch: 8 02:04:57 513.410011 0.070649 LBFGSLineSearch: 9 02:04:57 513.409713 0.029085 LBFGSLineSearch: 10 02:04:57 513.409620 0.027585 LBFGSLineSearch: 11 02:04:58 513.409554 0.022210 LBFGSLineSearch: 12 02:04:58 513.409466 0.008228 LBFGSLineSearch: 13 02:04:58 513.409461 0.000785 LBFGSLineSearch: 14 02:04:58 513.409461 0.000000 Minimization converged after 14 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:04 568.962697 4.629436 LBFGSLineSearch: 1 02:05:04 568.057676 0.223157 LBFGSLineSearch: 2 02:05:04 568.055729 0.310872 LBFGSLineSearch: 3 02:05:04 568.054216 0.179124 LBFGSLineSearch: 4 02:05:05 568.053547 0.117186 LBFGSLineSearch: 5 02:05:05 568.053180 0.081691 LBFGSLineSearch: 6 02:05:05 568.052765 0.073260 LBFGSLineSearch: 7 02:05:05 568.052043 0.085553 LBFGSLineSearch: 8 02:05:05 568.051099 0.073433 LBFGSLineSearch: 9 02:05:05 568.050671 0.027570 LBFGSLineSearch: 10 02:05:05 568.050564 0.029060 LBFGSLineSearch: 11 02:05:05 568.050535 0.006651 LBFGSLineSearch: 12 02:05:06 568.050533 0.000005 Minimization converged after 12 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:11 628.401474 5.029247 LBFGSLineSearch: 1 02:05:11 627.396790 0.246546 LBFGSLineSearch: 2 02:05:12 627.394664 0.350730 LBFGSLineSearch: 3 02:05:12 627.392846 0.205262 LBFGSLineSearch: 4 02:05:12 627.392045 0.121874 LBFGSLineSearch: 5 02:05:12 627.391666 0.084460 LBFGSLineSearch: 6 02:05:12 627.391334 0.067622 LBFGSLineSearch: 7 02:05:13 627.390761 0.078832 LBFGSLineSearch: 8 02:05:13 627.389786 0.064838 LBFGSLineSearch: 9 02:05:13 627.389328 0.025601 LBFGSLineSearch: 10 02:05:13 627.389305 0.017327 LBFGSLineSearch: 11 02:05:14 627.389233 0.006264 LBFGSLineSearch: 12 02:05:14 627.389223 0.000024 LBFGSLineSearch: 13 02:05:14 627.389223 0.000000 Minimization converged after 13 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:19 692.905802 5.459715 LBFGSLineSearch: 1 02:05:19 691.993211 2.359041 LBFGSLineSearch: 2 02:05:19 691.789605 0.390723 LBFGSLineSearch: 3 02:05:19 691.787327 0.136171 LBFGSLineSearch: 4 02:05:20 691.786691 0.163872 LBFGSLineSearch: 5 02:05:20 691.786196 0.087605 LBFGSLineSearch: 6 02:05:20 691.785693 0.104068 LBFGSLineSearch: 7 02:05:20 691.785401 0.079189 LBFGSLineSearch: 8 02:05:20 691.784903 0.075705 LBFGSLineSearch: 9 02:05:21 691.784070 0.050437 LBFGSLineSearch: 10 02:05:21 691.783910 0.022303 LBFGSLineSearch: 11 02:05:21 691.783881 0.016880 LBFGSLineSearch: 12 02:05:21 691.783863 0.019129 LBFGSLineSearch: 13 02:05:21 691.783830 0.000790 LBFGSLineSearch: 14 02:05:21 691.783830 0.000066 LBFGSLineSearch: 15 02:05:22 691.783830 0.000000 Minimization converged after 15 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:26 762.857918 5.922841 LBFGSLineSearch: 1 02:05:27 761.811080 2.342082 LBFGSLineSearch: 2 02:05:27 761.622137 0.464474 LBFGSLineSearch: 3 02:05:27 761.619073 0.149880 LBFGSLineSearch: 4 02:05:27 761.618277 0.172174 LBFGSLineSearch: 5 02:05:27 761.617849 0.114079 LBFGSLineSearch: 6 02:05:27 761.617318 0.107473 LBFGSLineSearch: 7 02:05:27 761.617011 0.080877 LBFGSLineSearch: 8 02:05:27 761.616685 0.075115 LBFGSLineSearch: 9 02:05:27 761.615981 0.042950 LBFGSLineSearch: 10 02:05:28 761.615790 0.019624 LBFGSLineSearch: 11 02:05:28 761.615754 0.012494 LBFGSLineSearch: 12 02:05:28 761.615742 0.013155 LBFGSLineSearch: 13 02:05:28 761.615725 0.001571 LBFGSLineSearch: 14 02:05:28 761.615725 0.000078 LBFGSLineSearch: 15 02:05:28 761.615725 0.000001 Minimization converged after 15 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:34 838.664173 6.420705 LBFGSLineSearch: 1 02:05:34 837.467719 2.289518 LBFGSLineSearch: 2 02:05:34 837.297805 0.607985 LBFGSLineSearch: 3 02:05:34 837.293615 0.169712 LBFGSLineSearch: 4 02:05:34 837.292521 0.159605 LBFGSLineSearch: 5 02:05:34 837.292125 0.156894 LBFGSLineSearch: 6 02:05:35 837.291554 0.094936 LBFGSLineSearch: 7 02:05:35 837.291272 0.082275 LBFGSLineSearch: 8 02:05:35 837.291062 0.063675 LBFGSLineSearch: 9 02:05:35 837.290468 0.029980 LBFGSLineSearch: 10 02:05:35 837.290335 0.013227 LBFGSLineSearch: 11 02:05:35 837.290321 0.008531 LBFGSLineSearch: 12 02:05:35 837.290315 0.008854 LBFGSLineSearch: 13 02:05:35 837.290308 0.000442 LBFGSLineSearch: 14 02:05:35 837.290308 0.000016 LBFGSLineSearch: 15 02:05:35 837.290308 0.000000 Minimization converged after 15 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:40 920.755900 6.955466 LBFGSLineSearch: 1 02:05:41 919.393759 2.194131 LBFGSLineSearch: 2 02:05:41 919.247115 0.787164 LBFGSLineSearch: 3 02:05:41 919.241360 0.202219 LBFGSLineSearch: 4 02:05:41 919.239790 0.130419 LBFGSLineSearch: 5 02:05:41 919.238991 0.167678 LBFGSLineSearch: 6 02:05:42 919.238739 0.093394 LBFGSLineSearch: 7 02:05:42 919.238447 0.083760 LBFGSLineSearch: 8 02:05:42 919.238328 0.037026 LBFGSLineSearch: 9 02:05:42 919.238145 0.053714 LBFGSLineSearch: 10 02:05:43 919.237830 0.006980 LBFGSLineSearch: 11 02:05:43 919.237828 0.004341 LBFGSLineSearch: 12 02:05:43 919.237827 0.004949 LBFGSLineSearch: 13 02:05:43 919.237825 0.000007 Minimization converged after 13 steps. Pressure: 3250.9973544308687 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:49 1009.590051 7.529352 LBFGSLineSearch: 1 02:05:49 1008.045729 2.048800 LBFGSLineSearch: 2 02:05:49 1007.926105 1.007425 LBFGSLineSearch: 3 02:05:49 1007.918285 0.275413 LBFGSLineSearch: 4 02:05:49 1007.915966 0.160879 LBFGSLineSearch: 5 02:05:49 1007.915245 0.241180 LBFGSLineSearch: 6 02:05:49 1007.914621 0.085544 LBFGSLineSearch: 7 02:05:49 1007.914293 0.084871 LBFGSLineSearch: 8 02:05:49 1007.914138 0.025848 LBFGSLineSearch: 9 02:05:49 1007.914017 0.044417 LBFGSLineSearch: 10 02:05:49 1007.913956 0.017896 LBFGSLineSearch: 11 02:05:50 1007.913944 0.000504 LBFGSLineSearch: 12 02:05:50 1007.913944 0.000467 LBFGSLineSearch: 13 02:05:50 1007.913944 0.000115 LBFGSLineSearch: 14 02:05:50 1007.913944 0.000000 Minimization converged after 14 steps. Pressure: 3649.1211495028265 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:55 1105.649397 8.144621 LBFGSLineSearch: 1 02:05:56 1103.906374 1.849753 LBFGSLineSearch: 2 02:05:56 1103.816498 1.272416 LBFGSLineSearch: 3 02:05:56 1103.806157 0.391212 LBFGSLineSearch: 4 02:05:56 1103.802522 0.250951 LBFGSLineSearch: 5 02:05:56 1103.801685 0.273870 LBFGSLineSearch: 6 02:05:57 1103.800513 0.103731 LBFGSLineSearch: 7 02:05:57 1103.800108 0.084895 LBFGSLineSearch: 8 02:05:57 1103.799867 0.006549 LBFGSLineSearch: 9 02:05:57 1103.799862 0.006476 LBFGSLineSearch: 10 02:05:57 1103.799858 0.005273 LBFGSLineSearch: 11 02:05:57 1103.799857 0.001843 LBFGSLineSearch: 12 02:05:57 1103.799857 0.001837 LBFGSLineSearch: 13 02:05:57 1103.799857 0.000196 LBFGSLineSearch: 14 02:05:58 1103.799857 0.000017 LBFGSLineSearch: 15 02:05:58 1103.799857 0.000000 Minimization converged after 15 steps. Pressure: 4095.9999999999973 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:03 1209.442031 8.803515 LBFGSLineSearch: 1 02:06:03 1207.484285 1.581503 LBFGSLineSearch: 2 02:06:03 1207.425064 1.582564 LBFGSLineSearch: 3 02:06:04 1207.412014 0.573422 LBFGSLineSearch: 4 02:06:04 1207.405960 0.339477 LBFGSLineSearch: 5 02:06:04 1207.404647 0.324750 LBFGSLineSearch: 6 02:06:04 1207.402867 0.121041 LBFGSLineSearch: 7 02:06:04 1207.402282 0.071675 LBFGSLineSearch: 8 02:06:04 1207.401997 0.026520 LBFGSLineSearch: 9 02:06:05 1207.401947 0.034884 LBFGSLineSearch: 10 02:06:05 1207.401873 0.011678 LBFGSLineSearch: 11 02:06:05 1207.401868 0.002996 LBFGSLineSearch: 12 02:06:05 1207.401868 0.004066 LBFGSLineSearch: 13 02:06:06 1207.401867 0.000351 LBFGSLineSearch: 14 02:06:06 1207.401867 0.000001 Minimization converged after 14 steps. Pressure: 4597.60454987519 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:11 1321.500692 9.508235 LBFGSLineSearch: 1 02:06:11 1319.313405 1.232731 LBFGSLineSearch: 2 02:06:11 1319.272753 1.156668 LBFGSLineSearch: 3 02:06:11 1319.261218 0.447036 LBFGSLineSearch: 4 02:06:12 1319.255938 0.402743 LBFGSLineSearch: 5 02:06:12 1319.254944 0.300176 LBFGSLineSearch: 6 02:06:12 1319.252988 0.138489 LBFGSLineSearch: 7 02:06:12 1319.252352 0.069499 LBFGSLineSearch: 8 02:06:12 1319.252249 0.050814 LBFGSLineSearch: 9 02:06:13 1319.251991 0.062965 LBFGSLineSearch: 10 02:06:13 1319.251749 0.001829 LBFGSLineSearch: 11 02:06:13 1319.251749 0.001915 LBFGSLineSearch: 12 02:06:13 1319.251749 0.000355 LBFGSLineSearch: 13 02:06:13 1319.251749 0.000004 Minimization converged after 13 steps. Pressure: 5160.636620369401 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:19 1442.385263 10.261125 LBFGSLineSearch: 1 02:06:19 1439.955701 0.791053 LBFGSLineSearch: 2 02:06:19 1439.930486 1.044475 LBFGSLineSearch: 3 02:06:19 1439.920477 0.504025 LBFGSLineSearch: 4 02:06:19 1439.913500 0.440416 LBFGSLineSearch: 5 02:06:19 1439.912418 0.289843 LBFGSLineSearch: 6 02:06:19 1439.910881 0.144898 LBFGSLineSearch: 7 02:06:19 1439.910482 0.093585 LBFGSLineSearch: 8 02:06:19 1439.910294 0.080238 LBFGSLineSearch: 9 02:06:20 1439.909819 0.100888 LBFGSLineSearch: 10 02:06:20 1439.909464 0.001731 LBFGSLineSearch: 11 02:06:20 1439.909464 0.001025 LBFGSLineSearch: 12 02:06:20 1439.909463 0.000283 LBFGSLineSearch: 13 02:06:20 1439.909463 0.000004 Minimization converged after 13 steps. Pressure: 5792.618751480189 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:26 1572.687222 11.064812 LBFGSLineSearch: 1 02:06:26 1570.005865 0.889101 LBFGSLineSearch: 2 02:06:26 1569.985500 1.000061 LBFGSLineSearch: 3 02:06:26 1569.976957 0.554251 LBFGSLineSearch: 4 02:06:27 1569.968855 0.425641 LBFGSLineSearch: 5 02:06:27 1569.967886 0.257936 LBFGSLineSearch: 6 02:06:27 1569.966844 0.109260 LBFGSLineSearch: 7 02:06:27 1569.966652 0.087957 LBFGSLineSearch: 8 02:06:28 1569.965709 0.148604 LBFGSLineSearch: 9 02:06:28 1569.965228 0.059242 LBFGSLineSearch: 10 02:06:28 1569.965143 0.004399 LBFGSLineSearch: 11 02:06:28 1569.965142 0.002551 LBFGSLineSearch: 12 02:06:28 1569.965141 0.000189 LBFGSLineSearch: 13 02:06:29 1569.965141 0.000003 Minimization converged after 13 steps. Pressure: 6501.994708861737 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:34 1713.028598 11.921958 LBFGSLineSearch: 1 02:06:34 1710.090507 1.089324 LBFGSLineSearch: 2 02:06:34 1710.062679 1.191064 LBFGSLineSearch: 3 02:06:34 1710.052416 0.642393 LBFGSLineSearch: 4 02:06:35 1710.043095 0.356875 LBFGSLineSearch: 5 02:06:35 1710.042404 0.243756 LBFGSLineSearch: 6 02:06:35 1710.041546 0.154687 LBFGSLineSearch: 7 02:06:35 1710.041193 0.130096 LBFGSLineSearch: 8 02:06:35 1710.039714 0.203122 LBFGSLineSearch: 9 02:06:36 1710.038909 0.074921 LBFGSLineSearch: 10 02:06:36 1710.038767 0.006156 LBFGSLineSearch: 11 02:06:36 1710.038764 0.003756 LBFGSLineSearch: 12 02:06:37 1710.038763 0.000294 LBFGSLineSearch: 13 02:06:37 1710.038763 0.000101 LBFGSLineSearch: 14 02:06:37 1710.038763 0.000000 Minimization converged after 14 steps. Pressure: 7298.242299005653 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:42 1864.060605 12.835154 LBFGSLineSearch: 1 02:06:42 1860.867116 1.326807 LBFGSLineSearch: 2 02:06:43 1860.814172 1.630561 LBFGSLineSearch: 3 02:06:43 1860.797821 0.788475 LBFGSLineSearch: 4 02:06:43 1860.784857 0.273035 LBFGSLineSearch: 5 02:06:43 1860.784298 0.271261 LBFGSLineSearch: 6 02:06:43 1860.783492 0.212180 LBFGSLineSearch: 7 02:06:44 1860.781290 0.287596 LBFGSLineSearch: 8 02:06:44 1860.778959 0.215682 LBFGSLineSearch: 9 02:06:44 1860.777798 0.026618 LBFGSLineSearch: 10 02:06:44 1860.777785 0.006800 LBFGSLineSearch: 11 02:06:44 1860.777783 0.008359 LBFGSLineSearch: 12 02:06:45 1860.777781 0.000163 LBFGSLineSearch: 13 02:06:45 1860.777781 0.000011 LBFGSLineSearch: 14 02:06:45 1860.777781 0.000000 Minimization converged after 14 steps. Pressure: 8191.999999999995 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:50 2026.456227 13.806537 LBFGSLineSearch: 1 02:06:50 2023.016817 2.255606 LBFGSLineSearch: 2 02:06:50 2022.910380 2.207059 LBFGSLineSearch: 3 02:06:51 2022.882700 1.030294 LBFGSLineSearch: 4 02:06:51 2022.862700 0.241850 LBFGSLineSearch: 5 02:06:51 2022.861268 0.271504 LBFGSLineSearch: 6 02:06:51 2022.860766 0.320553 LBFGSLineSearch: 7 02:06:51 2022.849401 0.235871 LBFGSLineSearch: 8 02:06:51 2022.846981 0.345357 LBFGSLineSearch: 9 02:06:51 2022.845656 0.067999 LBFGSLineSearch: 10 02:06:51 2022.845493 0.012947 LBFGSLineSearch: 11 02:06:52 2022.845489 0.002698 LBFGSLineSearch: 12 02:06:52 2022.845488 0.002493 LBFGSLineSearch: 13 02:06:52 2022.845488 0.000636 LBFGSLineSearch: 14 02:06:52 2022.845488 0.000003 Minimization converged after 14 steps. Pressure: 9195.209099750382 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:56 2200.882041 14.836378 LBFGSLineSearch: 1 02:06:57 2197.114305 2.344048 LBFGSLineSearch: 2 02:06:57 2196.991905 2.454022 LBFGSLineSearch: 3 02:06:57 2196.958303 1.265116 LBFGSLineSearch: 4 02:06:58 2196.932616 0.405132 LBFGSLineSearch: 5 02:06:58 2196.930738 0.529230 LBFGSLineSearch: 6 02:06:58 2196.928507 0.544208 LBFGSLineSearch: 7 02:06:58 2196.892580 0.419739 LBFGSLineSearch: 8 02:06:58 2196.881490 0.374417 LBFGSLineSearch: 9 02:06:59 2196.880397 0.149231 LBFGSLineSearch: 10 02:06:59 2196.880176 0.016984 LBFGSLineSearch: 11 02:06:59 2196.880170 0.003177 LBFGSLineSearch: 12 02:06:59 2196.880169 0.001963 LBFGSLineSearch: 13 02:06:59 2196.880169 0.000992 LBFGSLineSearch: 14 02:06:59 2196.880169 0.000053 LBFGSLineSearch: 15 02:07:00 2196.880169 0.000002 Minimization converged after 15 steps. Pressure: 10321.273240738801 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:05 2387.911660 15.919291 Failed to get energy or crystal structure at pressure 10321.273240738801 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:06 -62.623754 0.000779 LBFGSLineSearch: 1 02:07:06 -62.623754 0.000324 LBFGSLineSearch: 2 02:07:07 -62.623754 0.000063 LBFGSLineSearch: 3 02:07:07 -62.623754 0.000043 LBFGSLineSearch: 4 02:07:07 -62.623754 0.000023 LBFGSLineSearch: 5 02:07:07 -62.623754 0.000015 LBFGSLineSearch: 6 02:07:08 -62.623754 0.000006 Minimization converged after 6 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:13 -62.952681 0.027412 LBFGSLineSearch: 1 02:07:13 -62.952908 0.009206 LBFGSLineSearch: 2 02:07:14 -62.952923 0.006058 LBFGSLineSearch: 3 02:07:14 -62.952931 0.001555 LBFGSLineSearch: 4 02:07:14 -62.952931 0.001568 LBFGSLineSearch: 5 02:07:14 -62.952932 0.001675 LBFGSLineSearch: 6 02:07:14 -62.952933 0.001367 LBFGSLineSearch: 7 02:07:15 -62.952933 0.001731 LBFGSLineSearch: 8 02:07:15 -62.952935 0.001311 LBFGSLineSearch: 9 02:07:15 -62.952936 0.001319 LBFGSLineSearch: 10 02:07:15 -62.952936 0.001096 LBFGSLineSearch: 11 02:07:15 -62.952936 0.000876 LBFGSLineSearch: 12 02:07:15 -62.952937 0.000555 LBFGSLineSearch: 13 02:07:16 -62.952937 0.000041 LBFGSLineSearch: 14 02:07:16 -62.952937 0.000003 Minimization converged after 14 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:21 -63.282377 0.027454 LBFGSLineSearch: 1 02:07:21 -63.282606 0.009276 LBFGSLineSearch: 2 02:07:22 -63.282621 0.006089 LBFGSLineSearch: 3 02:07:22 -63.282629 0.001564 LBFGSLineSearch: 4 02:07:22 -63.282629 0.001572 LBFGSLineSearch: 5 02:07:22 -63.282630 0.001675 LBFGSLineSearch: 6 02:07:22 -63.282631 0.001369 LBFGSLineSearch: 7 02:07:22 -63.282632 0.001709 LBFGSLineSearch: 8 02:07:22 -63.282633 0.001298 LBFGSLineSearch: 9 02:07:23 -63.282634 0.001279 LBFGSLineSearch: 10 02:07:23 -63.282634 0.001059 LBFGSLineSearch: 11 02:07:23 -63.282634 0.000851 LBFGSLineSearch: 12 02:07:23 -63.282635 0.000543 LBFGSLineSearch: 13 02:07:24 -63.282635 0.000039 LBFGSLineSearch: 14 02:07:24 -63.282635 0.000005 Minimization converged after 14 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:28 -63.612592 0.027498 LBFGSLineSearch: 1 02:07:29 -63.612823 0.009350 LBFGSLineSearch: 2 02:07:29 -63.612839 0.006121 LBFGSLineSearch: 3 02:07:29 -63.612847 0.001575 LBFGSLineSearch: 4 02:07:29 -63.612847 0.001576 LBFGSLineSearch: 5 02:07:30 -63.612848 0.001676 LBFGSLineSearch: 6 02:07:30 -63.612849 0.001372 LBFGSLineSearch: 7 02:07:30 -63.612850 0.001686 LBFGSLineSearch: 8 02:07:30 -63.612851 0.001286 LBFGSLineSearch: 9 02:07:30 -63.612852 0.001244 LBFGSLineSearch: 10 02:07:30 -63.612852 0.001026 LBFGSLineSearch: 11 02:07:31 -63.612852 0.000827 LBFGSLineSearch: 12 02:07:31 -63.612853 0.000532 LBFGSLineSearch: 13 02:07:31 -63.612853 0.000039 LBFGSLineSearch: 14 02:07:31 -63.612853 0.000005 Minimization converged after 14 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:36 -63.943332 0.027541 LBFGSLineSearch: 1 02:07:36 -63.943566 0.009418 LBFGSLineSearch: 2 02:07:36 -63.943582 0.006155 LBFGSLineSearch: 3 02:07:36 -63.943589 0.001587 LBFGSLineSearch: 4 02:07:37 -63.943590 0.001580 LBFGSLineSearch: 5 02:07:37 -63.943591 0.001675 LBFGSLineSearch: 6 02:07:37 -63.943591 0.001375 LBFGSLineSearch: 7 02:07:38 -63.943592 0.001660 LBFGSLineSearch: 8 02:07:38 -63.943594 0.001274 LBFGSLineSearch: 9 02:07:38 -63.943594 0.001211 LBFGSLineSearch: 10 02:07:38 -63.943595 0.000995 LBFGSLineSearch: 11 02:07:39 -63.943595 0.000804 LBFGSLineSearch: 12 02:07:39 -63.943595 0.000520 LBFGSLineSearch: 13 02:07:39 -63.943595 0.000038 LBFGSLineSearch: 14 02:07:39 -63.943595 0.000003 Minimization converged after 14 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:45 -64.274602 0.027584 LBFGSLineSearch: 1 02:07:45 -64.274838 0.009486 LBFGSLineSearch: 2 02:07:45 -64.274854 0.006190 LBFGSLineSearch: 3 02:07:45 -64.274862 0.001600 LBFGSLineSearch: 4 02:07:45 -64.274862 0.001584 LBFGSLineSearch: 5 02:07:46 -64.274863 0.001676 LBFGSLineSearch: 6 02:07:46 -64.274864 0.001378 LBFGSLineSearch: 7 02:07:46 -64.274864 0.001633 LBFGSLineSearch: 8 02:07:46 -64.274866 0.001261 LBFGSLineSearch: 9 02:07:46 -64.274867 0.001178 LBFGSLineSearch: 10 02:07:47 -64.274867 0.000965 LBFGSLineSearch: 11 02:07:47 -64.274867 0.000782 LBFGSLineSearch: 12 02:07:47 -64.274867 0.000509 LBFGSLineSearch: 13 02:07:47 -64.274868 0.000036 LBFGSLineSearch: 14 02:07:47 -64.274868 0.000002 Minimization converged after 14 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:52 -64.606407 0.027629 LBFGSLineSearch: 1 02:07:52 -64.606644 0.009557 LBFGSLineSearch: 2 02:07:52 -64.606661 0.006227 LBFGSLineSearch: 3 02:07:53 -64.606669 0.001613 LBFGSLineSearch: 4 02:07:53 -64.606670 0.001590 LBFGSLineSearch: 5 02:07:53 -64.606670 0.001679 LBFGSLineSearch: 6 02:07:54 -64.606671 0.001383 LBFGSLineSearch: 7 02:07:54 -64.606672 0.001607 LBFGSLineSearch: 8 02:07:54 -64.606673 0.001249 LBFGSLineSearch: 9 02:07:54 -64.606674 0.001147 LBFGSLineSearch: 10 02:07:54 -64.606674 0.000937 LBFGSLineSearch: 11 02:07:54 -64.606674 0.000761 LBFGSLineSearch: 12 02:07:54 -64.606675 0.000499 LBFGSLineSearch: 13 02:07:54 -64.606675 0.000035 LBFGSLineSearch: 14 02:07:55 -64.606675 0.000002 Minimization converged after 14 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:00 -64.938751 0.027673 LBFGSLineSearch: 1 02:08:00 -64.938991 0.009631 LBFGSLineSearch: 2 02:08:00 -64.939009 0.006266 LBFGSLineSearch: 3 02:08:01 -64.939016 0.001626 LBFGSLineSearch: 4 02:08:01 -64.939017 0.001596 LBFGSLineSearch: 5 02:08:01 -64.939018 0.001682 LBFGSLineSearch: 6 02:08:01 -64.939018 0.001388 LBFGSLineSearch: 7 02:08:01 -64.939019 0.001586 LBFGSLineSearch: 8 02:08:02 -64.939021 0.001224 LBFGSLineSearch: 9 02:08:02 -64.939021 0.001001 LBFGSLineSearch: 10 02:08:02 -64.939022 0.000903 LBFGSLineSearch: 11 02:08:02 -64.939022 0.000759 LBFGSLineSearch: 12 02:08:02 -64.939022 0.000640 LBFGSLineSearch: 13 02:08:03 -64.939022 0.000486 LBFGSLineSearch: 14 02:08:03 -64.939022 0.000018 LBFGSLineSearch: 15 02:08:03 -64.939022 0.000000 Minimization converged after 15 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:08 -65.271642 0.027718 LBFGSLineSearch: 1 02:08:09 -65.271884 0.009703 LBFGSLineSearch: 2 02:08:09 -65.271902 0.006306 LBFGSLineSearch: 3 02:08:09 -65.271910 0.001639 LBFGSLineSearch: 4 02:08:09 -65.271910 0.001603 LBFGSLineSearch: 5 02:08:09 -65.271911 0.001687 LBFGSLineSearch: 6 02:08:10 -65.271912 0.001394 LBFGSLineSearch: 7 02:08:10 -65.271912 0.001265 LBFGSLineSearch: 8 02:08:10 -65.271912 0.001417 LBFGSLineSearch: 9 02:08:10 -65.271913 0.001919 LBFGSLineSearch: 10 02:08:10 -65.271914 0.001070 LBFGSLineSearch: 11 02:08:10 -65.271915 0.000848 LBFGSLineSearch: 12 02:08:11 -65.271915 0.000385 LBFGSLineSearch: 13 02:08:11 -65.271915 0.000470 LBFGSLineSearch: 14 02:08:11 -65.271915 0.000571 LBFGSLineSearch: 15 02:08:11 -65.271915 0.000000 Minimization converged after 15 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:16 -65.605083 0.027764 LBFGSLineSearch: 1 02:08:16 -65.605328 0.009780 LBFGSLineSearch: 2 02:08:16 -65.605346 0.006349 LBFGSLineSearch: 3 02:08:16 -65.605354 0.001653 LBFGSLineSearch: 4 02:08:17 -65.605355 0.001611 LBFGSLineSearch: 5 02:08:17 -65.605355 0.001691 LBFGSLineSearch: 6 02:08:17 -65.605356 0.001401 LBFGSLineSearch: 7 02:08:17 -65.605357 0.001270 LBFGSLineSearch: 8 02:08:17 -65.605357 0.001404 LBFGSLineSearch: 9 02:08:17 -65.605357 0.001953 LBFGSLineSearch: 10 02:08:18 -65.605359 0.001063 LBFGSLineSearch: 11 02:08:18 -65.605359 0.000822 LBFGSLineSearch: 12 02:08:18 -65.605360 0.000374 LBFGSLineSearch: 13 02:08:19 -65.605360 0.000461 LBFGSLineSearch: 14 02:08:19 -65.605360 0.000557 LBFGSLineSearch: 15 02:08:19 -65.605360 0.000000 Minimization converged after 15 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:24 -65.939082 0.027810 LBFGSLineSearch: 1 02:08:24 -65.939329 0.009858 LBFGSLineSearch: 2 02:08:24 -65.939347 0.006393 LBFGSLineSearch: 3 02:08:24 -65.939356 0.001666 LBFGSLineSearch: 4 02:08:24 -65.939356 0.001619 LBFGSLineSearch: 5 02:08:24 -65.939357 0.001697 LBFGSLineSearch: 6 02:08:24 -65.939358 0.001409 LBFGSLineSearch: 7 02:08:24 -65.939358 0.001276 LBFGSLineSearch: 8 02:08:25 -65.939358 0.001391 LBFGSLineSearch: 9 02:08:25 -65.939359 0.001984 LBFGSLineSearch: 10 02:08:25 -65.939360 0.001055 LBFGSLineSearch: 11 02:08:25 -65.939361 0.000798 LBFGSLineSearch: 12 02:08:25 -65.939361 0.000362 LBFGSLineSearch: 13 02:08:26 -65.939361 0.000452 LBFGSLineSearch: 14 02:08:26 -65.939361 0.000544 LBFGSLineSearch: 15 02:08:26 -65.939361 0.000000 Minimization converged after 15 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:31 -66.273643 0.027857 LBFGSLineSearch: 1 02:08:31 -66.273893 0.009938 LBFGSLineSearch: 2 02:08:32 -66.273912 0.006439 LBFGSLineSearch: 3 02:08:32 -66.273920 0.001680 LBFGSLineSearch: 4 02:08:32 -66.273921 0.001629 LBFGSLineSearch: 5 02:08:32 -66.273922 0.001705 LBFGSLineSearch: 6 02:08:33 -66.273922 0.001418 LBFGSLineSearch: 7 02:08:33 -66.273923 0.001283 LBFGSLineSearch: 8 02:08:33 -66.273923 0.001380 LBFGSLineSearch: 9 02:08:33 -66.273924 0.002013 LBFGSLineSearch: 10 02:08:33 -66.273925 0.001047 LBFGSLineSearch: 11 02:08:33 -66.273925 0.000774 LBFGSLineSearch: 12 02:08:33 -66.273926 0.000354 LBFGSLineSearch: 13 02:08:33 -66.273926 0.000444 LBFGSLineSearch: 14 02:08:34 -66.273926 0.000531 LBFGSLineSearch: 15 02:08:34 -66.273926 0.000000 Minimization converged after 15 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:38 -66.608774 0.027904 LBFGSLineSearch: 1 02:08:39 -66.609026 0.010019 LBFGSLineSearch: 2 02:08:39 -66.609046 0.006487 LBFGSLineSearch: 3 02:08:39 -66.609054 0.001694 LBFGSLineSearch: 4 02:08:39 -66.609055 0.001640 LBFGSLineSearch: 5 02:08:40 -66.609056 0.001713 LBFGSLineSearch: 6 02:08:40 -66.609056 0.001429 LBFGSLineSearch: 7 02:08:40 -66.609057 0.001291 LBFGSLineSearch: 8 02:08:40 -66.609057 0.001370 LBFGSLineSearch: 9 02:08:40 -66.609058 0.002038 LBFGSLineSearch: 10 02:08:40 -66.609059 0.001039 LBFGSLineSearch: 11 02:08:40 -66.609059 0.000751 LBFGSLineSearch: 12 02:08:41 -66.609060 0.000342 LBFGSLineSearch: 13 02:08:41 -66.609060 0.000436 LBFGSLineSearch: 14 02:08:41 -66.609060 0.000519 LBFGSLineSearch: 15 02:08:42 -66.609060 0.000000 Minimization converged after 15 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:47 -66.944481 0.027952 LBFGSLineSearch: 1 02:08:47 -66.944735 0.010101 LBFGSLineSearch: 2 02:08:47 -66.944755 0.006537 LBFGSLineSearch: 3 02:08:47 -66.944764 0.001707 LBFGSLineSearch: 4 02:08:48 -66.944764 0.001651 LBFGSLineSearch: 5 02:08:48 -66.944765 0.001724 LBFGSLineSearch: 6 02:08:48 -66.944766 0.001439 LBFGSLineSearch: 7 02:08:48 -66.944766 0.001300 LBFGSLineSearch: 8 02:08:48 -66.944767 0.001361 LBFGSLineSearch: 9 02:08:48 -66.944767 0.002063 LBFGSLineSearch: 10 02:08:48 -66.944768 0.001030 LBFGSLineSearch: 11 02:08:48 -66.944769 0.000729 LBFGSLineSearch: 12 02:08:49 -66.944769 0.000331 LBFGSLineSearch: 13 02:08:49 -66.944769 0.000428 LBFGSLineSearch: 14 02:08:49 -66.944769 0.000508 LBFGSLineSearch: 15 02:08:50 -66.944769 0.000000 Minimization converged after 15 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:54 -67.280769 0.028000 LBFGSLineSearch: 1 02:08:55 -67.281026 0.010185 LBFGSLineSearch: 2 02:08:55 -67.281047 0.006590 LBFGSLineSearch: 3 02:08:55 -67.281055 0.001722 LBFGSLineSearch: 4 02:08:55 -67.281056 0.001664 LBFGSLineSearch: 5 02:08:55 -67.281057 0.001734 LBFGSLineSearch: 6 02:08:55 -67.281057 0.001451 LBFGSLineSearch: 7 02:08:56 -67.281058 0.001311 LBFGSLineSearch: 8 02:08:56 -67.281058 0.001354 LBFGSLineSearch: 9 02:08:56 -67.281059 0.002085 LBFGSLineSearch: 10 02:08:56 -67.281060 0.001020 LBFGSLineSearch: 11 02:08:56 -67.281060 0.000707 LBFGSLineSearch: 12 02:08:56 -67.281061 0.000322 LBFGSLineSearch: 13 02:08:57 -67.281061 0.000421 LBFGSLineSearch: 14 02:08:57 -67.281061 0.000498 LBFGSLineSearch: 15 02:08:57 -67.281061 0.000000 Minimization converged after 15 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:03 -67.617646 0.028049 LBFGSLineSearch: 1 02:09:03 -67.617905 0.010271 LBFGSLineSearch: 2 02:09:03 -67.617927 0.006645 LBFGSLineSearch: 3 02:09:03 -67.617936 0.001736 LBFGSLineSearch: 4 02:09:04 -67.617936 0.001677 LBFGSLineSearch: 5 02:09:04 -67.617937 0.001745 LBFGSLineSearch: 6 02:09:04 -67.617938 0.001464 LBFGSLineSearch: 7 02:09:04 -67.617938 0.001322 LBFGSLineSearch: 8 02:09:05 -67.617939 0.001347 LBFGSLineSearch: 9 02:09:05 -67.617939 0.002107 LBFGSLineSearch: 10 02:09:05 -67.617940 0.001010 LBFGSLineSearch: 11 02:09:05 -67.617941 0.000686 LBFGSLineSearch: 12 02:09:05 -67.617941 0.000314 LBFGSLineSearch: 13 02:09:06 -67.617941 0.000413 LBFGSLineSearch: 14 02:09:06 -67.617941 0.000488 LBFGSLineSearch: 15 02:09:06 -67.617941 0.000000 Minimization converged after 15 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:11 -67.955118 0.028098 LBFGSLineSearch: 1 02:09:12 -67.955381 0.010359 LBFGSLineSearch: 2 02:09:12 -67.955403 0.006703 LBFGSLineSearch: 3 02:09:12 -67.955412 0.001750 LBFGSLineSearch: 4 02:09:12 -67.955412 0.001692 LBFGSLineSearch: 5 02:09:12 -67.955413 0.001758 LBFGSLineSearch: 6 02:09:13 -67.955414 0.001478 LBFGSLineSearch: 7 02:09:13 -67.955414 0.001334 LBFGSLineSearch: 8 02:09:13 -67.955415 0.001343 LBFGSLineSearch: 9 02:09:13 -67.955415 0.002129 LBFGSLineSearch: 10 02:09:13 -67.955416 0.000999 LBFGSLineSearch: 11 02:09:14 -67.955417 0.000665 LBFGSLineSearch: 12 02:09:14 -67.955417 0.000318 LBFGSLineSearch: 13 02:09:14 -67.955417 0.000406 LBFGSLineSearch: 14 02:09:14 -67.955417 0.000477 LBFGSLineSearch: 15 02:09:15 -67.955417 0.000000 Minimization converged after 15 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:20 -68.293194 0.028148 LBFGSLineSearch: 1 02:09:20 -68.293459 0.010448 LBFGSLineSearch: 2 02:09:20 -68.293481 0.006763 LBFGSLineSearch: 3 02:09:20 -68.293490 0.001764 LBFGSLineSearch: 4 02:09:20 -68.293491 0.001708 LBFGSLineSearch: 5 02:09:21 -68.293492 0.001773 LBFGSLineSearch: 6 02:09:21 -68.293493 0.001493 LBFGSLineSearch: 7 02:09:21 -68.293493 0.001455 LBFGSLineSearch: 8 02:09:21 -68.293495 0.001045 LBFGSLineSearch: 9 02:09:21 -68.293495 0.001079 LBFGSLineSearch: 10 02:09:22 -68.293496 0.000672 LBFGSLineSearch: 11 02:09:22 -68.293496 0.000613 LBFGSLineSearch: 12 02:09:22 -68.293496 0.000569 LBFGSLineSearch: 13 02:09:22 -68.293496 0.000415 LBFGSLineSearch: 14 02:09:23 -68.293496 0.000016 LBFGSLineSearch: 15 02:09:23 -68.293496 0.000000 Minimization converged after 15 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:28 -68.631879 0.028199 LBFGSLineSearch: 1 02:09:28 -68.632147 0.010540 LBFGSLineSearch: 2 02:09:28 -68.632170 0.006826 LBFGSLineSearch: 3 02:09:29 -68.632180 0.001778 LBFGSLineSearch: 4 02:09:29 -68.632180 0.001726 LBFGSLineSearch: 5 02:09:29 -68.632181 0.001791 LBFGSLineSearch: 6 02:09:29 -68.632182 0.001509 LBFGSLineSearch: 7 02:09:29 -68.632182 0.001427 LBFGSLineSearch: 8 02:09:30 -68.632184 0.001095 LBFGSLineSearch: 9 02:09:30 -68.632185 0.000766 LBFGSLineSearch: 10 02:09:30 -68.632185 0.000662 LBFGSLineSearch: 11 02:09:30 -68.632185 0.000629 LBFGSLineSearch: 12 02:09:30 -68.632185 0.000632 LBFGSLineSearch: 13 02:09:31 -68.632185 0.000409 LBFGSLineSearch: 14 02:09:31 -68.632185 0.000377 LBFGSLineSearch: 15 02:09:31 -68.632185 0.000329 LBFGSLineSearch: 16 02:09:32 -68.632185 0.000083 LBFGSLineSearch: 17 02:09:32 -68.632185 0.000000 Minimization converged after 17 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:37 -68.971182 0.028250 LBFGSLineSearch: 1 02:09:37 -68.971453 0.010633 LBFGSLineSearch: 2 02:09:37 -68.971477 0.006892 LBFGSLineSearch: 3 02:09:37 -68.971486 0.001792 LBFGSLineSearch: 4 02:09:37 -68.971487 0.001744 LBFGSLineSearch: 5 02:09:37 -68.971488 0.001808 LBFGSLineSearch: 6 02:09:37 -68.971489 0.001526 LBFGSLineSearch: 7 02:09:38 -68.971489 0.001425 LBFGSLineSearch: 8 02:09:38 -68.971491 0.001080 LBFGSLineSearch: 9 02:09:38 -68.971492 0.000765 LBFGSLineSearch: 10 02:09:38 -68.971492 0.000642 LBFGSLineSearch: 11 02:09:38 -68.971492 0.000610 LBFGSLineSearch: 12 02:09:38 -68.971492 0.000621 LBFGSLineSearch: 13 02:09:39 -68.971492 0.000405 LBFGSLineSearch: 14 02:09:39 -68.971492 0.000372 LBFGSLineSearch: 15 02:09:39 -68.971492 0.000305 LBFGSLineSearch: 16 02:09:39 -68.971492 0.000066 LBFGSLineSearch: 17 02:09:39 -68.971492 0.000012 LBFGSLineSearch: 18 02:09:39 -68.971492 0.000000 Minimization converged after 18 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:45 -69.311111 0.028302 LBFGSLineSearch: 1 02:09:45 -69.311385 0.010729 LBFGSLineSearch: 2 02:09:45 -69.311409 0.006961 LBFGSLineSearch: 3 02:09:45 -69.311419 0.001806 LBFGSLineSearch: 4 02:09:46 -69.311420 0.001764 LBFGSLineSearch: 5 02:09:46 -69.311421 0.001826 LBFGSLineSearch: 6 02:09:46 -69.311421 0.001544 LBFGSLineSearch: 7 02:09:46 -69.311422 0.001426 LBFGSLineSearch: 8 02:09:46 -69.311424 0.001051 LBFGSLineSearch: 9 02:09:47 -69.311424 0.000810 LBFGSLineSearch: 10 02:09:47 -69.311425 0.000611 LBFGSLineSearch: 11 02:09:47 -69.311425 0.000588 LBFGSLineSearch: 12 02:09:47 -69.311425 0.000631 LBFGSLineSearch: 13 02:09:47 -69.311425 0.000400 LBFGSLineSearch: 14 02:09:48 -69.311425 0.000374 LBFGSLineSearch: 15 02:09:48 -69.311425 0.000369 LBFGSLineSearch: 16 02:09:48 -69.311425 0.000128 LBFGSLineSearch: 17 02:09:48 -69.311425 0.000000 Minimization converged after 17 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:53 -69.651673 0.028354 LBFGSLineSearch: 1 02:09:53 -69.651950 0.010827 LBFGSLineSearch: 2 02:09:54 -69.651975 0.007035 LBFGSLineSearch: 3 02:09:54 -69.651985 0.001820 LBFGSLineSearch: 4 02:09:54 -69.651986 0.001786 LBFGSLineSearch: 5 02:09:54 -69.651987 0.001847 LBFGSLineSearch: 6 02:09:54 -69.651988 0.001564 LBFGSLineSearch: 7 02:09:55 -69.651988 0.001429 LBFGSLineSearch: 8 02:09:55 -69.651990 0.001009 LBFGSLineSearch: 9 02:09:55 -69.651991 0.000909 LBFGSLineSearch: 10 02:09:55 -69.651991 0.000694 LBFGSLineSearch: 11 02:09:56 -69.651991 0.000584 LBFGSLineSearch: 12 02:09:56 -69.651991 0.000404 LBFGSLineSearch: 13 02:09:56 -69.651991 0.000067 LBFGSLineSearch: 14 02:09:56 -69.651991 0.000006 Minimization converged after 14 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:01 -69.992877 0.028411 LBFGSLineSearch: 1 02:10:01 -69.993157 0.010928 LBFGSLineSearch: 2 02:10:01 -69.993184 0.007112 LBFGSLineSearch: 3 02:10:02 -69.993194 0.001830 LBFGSLineSearch: 4 02:10:02 -69.993195 0.001809 LBFGSLineSearch: 5 02:10:02 -69.993195 0.001870 LBFGSLineSearch: 6 02:10:03 -69.993196 0.001583 LBFGSLineSearch: 7 02:10:03 -69.993197 0.001437 LBFGSLineSearch: 8 02:10:03 -69.993199 0.000969 LBFGSLineSearch: 9 02:10:04 -69.993199 0.000986 LBFGSLineSearch: 10 02:10:04 -69.993200 0.000584 LBFGSLineSearch: 11 02:10:04 -69.993200 0.000419 LBFGSLineSearch: 12 02:10:05 -69.993200 0.000283 LBFGSLineSearch: 13 02:10:05 -69.993200 0.000004 Minimization converged after 13 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:10 -70.334733 0.028459 LBFGSLineSearch: 1 02:10:10 -70.335016 0.011027 LBFGSLineSearch: 2 02:10:10 -70.335043 0.007190 LBFGSLineSearch: 3 02:10:11 -70.335053 0.001846 LBFGSLineSearch: 4 02:10:11 -70.335054 0.001834 LBFGSLineSearch: 5 02:10:11 -70.335055 0.001896 LBFGSLineSearch: 6 02:10:12 -70.335055 0.001607 LBFGSLineSearch: 7 02:10:12 -70.335056 0.001443 LBFGSLineSearch: 8 02:10:12 -70.335058 0.000933 LBFGSLineSearch: 9 02:10:12 -70.335059 0.001037 LBFGSLineSearch: 10 02:10:12 -70.335059 0.000569 LBFGSLineSearch: 11 02:10:12 -70.335059 0.000418 LBFGSLineSearch: 12 02:10:13 -70.335059 0.000306 LBFGSLineSearch: 13 02:10:13 -70.335059 0.000004 Minimization converged after 13 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:19 -70.677247 0.028514 LBFGSLineSearch: 1 02:10:19 -70.677534 0.011133 LBFGSLineSearch: 2 02:10:19 -70.677562 0.007274 LBFGSLineSearch: 3 02:10:19 -70.677572 0.001859 LBFGSLineSearch: 4 02:10:19 -70.677573 0.001861 LBFGSLineSearch: 5 02:10:20 -70.677574 0.001922 LBFGSLineSearch: 6 02:10:20 -70.677575 0.001631 LBFGSLineSearch: 7 02:10:20 -70.677575 0.001454 LBFGSLineSearch: 8 02:10:20 -70.677578 0.000928 LBFGSLineSearch: 9 02:10:20 -70.677578 0.001038 LBFGSLineSearch: 10 02:10:20 -70.677578 0.000564 LBFGSLineSearch: 11 02:10:20 -70.677578 0.000419 LBFGSLineSearch: 12 02:10:20 -70.677579 0.000318 LBFGSLineSearch: 13 02:10:21 -70.677579 0.000005 Minimization converged after 13 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:26 -71.020431 0.028569 LBFGSLineSearch: 1 02:10:27 -71.020721 0.011242 LBFGSLineSearch: 2 02:10:27 -71.020750 0.007362 LBFGSLineSearch: 3 02:10:27 -71.020760 0.001872 LBFGSLineSearch: 4 02:10:27 -71.020761 0.001890 LBFGSLineSearch: 5 02:10:27 -71.020762 0.001951 LBFGSLineSearch: 6 02:10:27 -71.020763 0.001656 LBFGSLineSearch: 7 02:10:27 -71.020764 0.001468 LBFGSLineSearch: 8 02:10:28 -71.020766 0.000924 LBFGSLineSearch: 9 02:10:28 -71.020766 0.001023 LBFGSLineSearch: 10 02:10:28 -71.020767 0.000588 LBFGSLineSearch: 11 02:10:28 -71.020767 0.000516 LBFGSLineSearch: 12 02:10:28 -71.020767 0.000390 LBFGSLineSearch: 13 02:10:28 -71.020767 0.000381 LBFGSLineSearch: 14 02:10:28 -71.020767 0.000130 LBFGSLineSearch: 15 02:10:28 -71.020767 0.000000 Minimization converged after 15 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:34 -71.364294 0.028627 LBFGSLineSearch: 1 02:10:34 -71.364587 0.011352 LBFGSLineSearch: 2 02:10:34 -71.364617 0.007351 LBFGSLineSearch: 3 02:10:35 -71.364628 0.001925 LBFGSLineSearch: 4 02:10:35 -71.364629 0.001926 LBFGSLineSearch: 5 02:10:35 -71.364630 0.001960 LBFGSLineSearch: 6 02:10:35 -71.364630 0.001689 LBFGSLineSearch: 7 02:10:36 -71.364631 0.001486 LBFGSLineSearch: 8 02:10:36 -71.364634 0.000914 LBFGSLineSearch: 9 02:10:36 -71.364634 0.000899 LBFGSLineSearch: 10 02:10:36 -71.364634 0.000800 LBFGSLineSearch: 11 02:10:37 -71.364634 0.000525 LBFGSLineSearch: 12 02:10:37 -71.364634 0.000387 LBFGSLineSearch: 13 02:10:37 -71.364634 0.000384 LBFGSLineSearch: 14 02:10:37 -71.364634 0.000352 LBFGSLineSearch: 15 02:10:37 -71.364635 0.000263 LBFGSLineSearch: 16 02:10:37 -71.364635 0.000056 LBFGSLineSearch: 17 02:10:38 -71.364635 0.000023 LBFGSLineSearch: 18 02:10:38 -71.364635 0.000000 Minimization converged after 18 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:43 -71.708845 0.028684 LBFGSLineSearch: 1 02:10:43 -71.709141 0.011465 LBFGSLineSearch: 2 02:10:43 -71.709173 0.007344 LBFGSLineSearch: 3 02:10:43 -71.709184 0.002370 LBFGSLineSearch: 4 02:10:44 -71.709185 0.001973 LBFGSLineSearch: 5 02:10:44 -71.709186 0.002105 LBFGSLineSearch: 6 02:10:44 -71.709187 0.001725 LBFGSLineSearch: 7 02:10:44 -71.709188 0.001526 LBFGSLineSearch: 8 02:10:44 -71.709190 0.001432 LBFGSLineSearch: 9 02:10:44 -71.709190 0.000855 LBFGSLineSearch: 10 02:10:45 -71.709190 0.000837 LBFGSLineSearch: 11 02:10:45 -71.709190 0.000688 LBFGSLineSearch: 12 02:10:45 -71.709191 0.000488 LBFGSLineSearch: 13 02:10:45 -71.709191 0.000384 LBFGSLineSearch: 14 02:10:45 -71.709191 0.000377 LBFGSLineSearch: 15 02:10:45 -71.709191 0.000386 LBFGSLineSearch: 16 02:10:46 -71.709191 0.000186 LBFGSLineSearch: 17 02:10:46 -71.709191 0.000001 Minimization converged after 17 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:51 -72.054095 0.028743 LBFGSLineSearch: 1 02:10:52 -72.054396 0.011580 LBFGSLineSearch: 2 02:10:52 -72.054428 0.007340 LBFGSLineSearch: 3 02:10:52 -72.054439 0.002919 LBFGSLineSearch: 4 02:10:52 -72.054441 0.002025 LBFGSLineSearch: 5 02:10:52 -72.054441 0.002117 LBFGSLineSearch: 6 02:10:52 -72.054442 0.001762 LBFGSLineSearch: 7 02:10:53 -72.054443 0.001575 LBFGSLineSearch: 8 02:10:53 -72.054445 0.001747 LBFGSLineSearch: 9 02:10:53 -72.054446 0.000885 LBFGSLineSearch: 10 02:10:54 -72.054447 0.000585 LBFGSLineSearch: 11 02:10:54 -72.054447 0.000579 LBFGSLineSearch: 12 02:10:54 -72.054447 0.000493 LBFGSLineSearch: 13 02:10:54 -72.054447 0.000384 LBFGSLineSearch: 14 02:10:54 -72.054447 0.000329 LBFGSLineSearch: 15 02:10:55 -72.054447 0.000026 LBFGSLineSearch: 16 02:10:55 -72.054447 0.000000 Minimization converged after 16 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:00 -72.400056 0.028801 LBFGSLineSearch: 1 02:11:00 -72.400360 0.011699 LBFGSLineSearch: 2 02:11:00 -72.400394 0.007336 LBFGSLineSearch: 3 02:11:00 -72.400405 0.003508 LBFGSLineSearch: 4 02:11:01 -72.400407 0.002074 LBFGSLineSearch: 5 02:11:01 -72.400407 0.002009 LBFGSLineSearch: 6 02:11:01 -72.400409 0.001801 LBFGSLineSearch: 7 02:11:01 -72.400410 0.001599 LBFGSLineSearch: 8 02:11:02 -72.400411 0.001625 LBFGSLineSearch: 9 02:11:02 -72.400413 0.000858 LBFGSLineSearch: 10 02:11:02 -72.400413 0.000584 LBFGSLineSearch: 11 02:11:02 -72.400413 0.000585 LBFGSLineSearch: 12 02:11:03 -72.400413 0.000494 LBFGSLineSearch: 13 02:11:03 -72.400413 0.000381 LBFGSLineSearch: 14 02:11:03 -72.400413 0.000335 LBFGSLineSearch: 15 02:11:03 -72.400413 0.000018 LBFGSLineSearch: 16 02:11:03 -72.400413 0.000000 Minimization converged after 16 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:09 -72.746739 0.028860 LBFGSLineSearch: 1 02:11:09 -72.747046 0.011821 LBFGSLineSearch: 2 02:11:09 -72.747081 0.007335 LBFGSLineSearch: 3 02:11:09 -72.747092 0.004131 LBFGSLineSearch: 4 02:11:09 -72.747095 0.002110 LBFGSLineSearch: 5 02:11:10 -72.747095 0.002058 LBFGSLineSearch: 6 02:11:10 -72.747096 0.002140 LBFGSLineSearch: 7 02:11:10 -72.747097 0.001784 LBFGSLineSearch: 8 02:11:10 -72.747098 0.001751 LBFGSLineSearch: 9 02:11:10 -72.747101 0.000950 LBFGSLineSearch: 10 02:11:10 -72.747101 0.000844 LBFGSLineSearch: 11 02:11:11 -72.747101 0.000521 LBFGSLineSearch: 12 02:11:11 -72.747101 0.000391 LBFGSLineSearch: 13 02:11:11 -72.747101 0.000382 LBFGSLineSearch: 14 02:11:11 -72.747101 0.000403 LBFGSLineSearch: 15 02:11:11 -72.747102 0.000257 LBFGSLineSearch: 16 02:11:11 -72.747102 0.000031 LBFGSLineSearch: 17 02:11:12 -72.747102 0.000000 Minimization converged after 17 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:17 -73.094155 0.028921 LBFGSLineSearch: 1 02:11:17 -73.094466 0.011947 LBFGSLineSearch: 2 02:11:18 -73.094502 0.007336 LBFGSLineSearch: 3 02:11:18 -73.094513 0.004864 LBFGSLineSearch: 4 02:11:18 -73.094516 0.002123 LBFGSLineSearch: 5 02:11:18 -73.094517 0.002103 LBFGSLineSearch: 6 02:11:18 -73.094518 0.002230 LBFGSLineSearch: 7 02:11:18 -73.094519 0.001826 LBFGSLineSearch: 8 02:11:19 -73.094520 0.001795 LBFGSLineSearch: 9 02:11:19 -73.094523 0.000959 LBFGSLineSearch: 10 02:11:19 -73.094523 0.000823 LBFGSLineSearch: 11 02:11:19 -73.094523 0.000516 LBFGSLineSearch: 12 02:11:19 -73.094523 0.000434 LBFGSLineSearch: 13 02:11:19 -73.094524 0.000338 LBFGSLineSearch: 14 02:11:19 -73.094524 0.000417 LBFGSLineSearch: 15 02:11:19 -73.094524 0.000001 Minimization converged after 15 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:25 -73.442317 0.028983 LBFGSLineSearch: 1 02:11:26 -73.442632 0.012077 LBFGSLineSearch: 2 02:11:26 -73.442670 0.007341 LBFGSLineSearch: 3 02:11:26 -73.442680 0.005622 LBFGSLineSearch: 4 02:11:26 -73.442684 0.002145 LBFGSLineSearch: 5 02:11:27 -73.442685 0.002156 LBFGSLineSearch: 6 02:11:27 -73.442686 0.002293 LBFGSLineSearch: 7 02:11:27 -73.442687 0.001869 LBFGSLineSearch: 8 02:11:27 -73.442688 0.001844 LBFGSLineSearch: 9 02:11:28 -73.442691 0.000961 LBFGSLineSearch: 10 02:11:28 -73.442691 0.000844 LBFGSLineSearch: 11 02:11:28 -73.442692 0.000514 LBFGSLineSearch: 12 02:11:28 -73.442692 0.000437 LBFGSLineSearch: 13 02:11:28 -73.442692 0.000332 LBFGSLineSearch: 14 02:11:28 -73.442692 0.000372 LBFGSLineSearch: 15 02:11:28 -73.442692 0.000426 LBFGSLineSearch: 16 02:11:28 -73.442692 0.000042 LBFGSLineSearch: 17 02:11:29 -73.442692 0.000005 Minimization converged after 17 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:33 -73.791238 0.029050 LBFGSLineSearch: 1 02:11:34 -73.791558 0.012211 LBFGSLineSearch: 2 02:11:34 -73.791597 0.007347 LBFGSLineSearch: 3 02:11:34 -73.791607 0.006297 LBFGSLineSearch: 4 02:11:35 -73.791611 0.002422 LBFGSLineSearch: 5 02:11:35 -73.791613 0.002214 LBFGSLineSearch: 6 02:11:35 -73.791614 0.002332 LBFGSLineSearch: 7 02:11:35 -73.791614 0.001915 LBFGSLineSearch: 8 02:11:35 -73.791616 0.001900 LBFGSLineSearch: 9 02:11:36 -73.791619 0.000970 LBFGSLineSearch: 10 02:11:36 -73.791619 0.000870 LBFGSLineSearch: 11 02:11:36 -73.791620 0.000512 LBFGSLineSearch: 12 02:11:36 -73.791620 0.000441 LBFGSLineSearch: 13 02:11:36 -73.791620 0.000325 LBFGSLineSearch: 14 02:11:37 -73.791620 0.000372 LBFGSLineSearch: 15 02:11:37 -73.791620 0.000430 LBFGSLineSearch: 16 02:11:37 -73.791620 0.000048 LBFGSLineSearch: 17 02:11:37 -73.791620 0.000006 Minimization converged after 17 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:42 -74.140932 0.029116 LBFGSLineSearch: 1 02:11:43 -74.141256 0.012348 LBFGSLineSearch: 2 02:11:43 -74.141297 0.007357 LBFGSLineSearch: 3 02:11:43 -74.141306 0.006888 LBFGSLineSearch: 4 02:11:43 -74.141313 0.002291 LBFGSLineSearch: 5 02:11:44 -74.141315 0.002210 LBFGSLineSearch: 6 02:11:44 -74.141315 0.002048 LBFGSLineSearch: 7 02:11:44 -74.141316 0.002032 LBFGSLineSearch: 8 02:11:44 -74.141317 0.001995 LBFGSLineSearch: 9 02:11:45 -74.141320 0.000841 LBFGSLineSearch: 10 02:11:45 -74.141321 0.000588 LBFGSLineSearch: 11 02:11:45 -74.141321 0.000523 LBFGSLineSearch: 12 02:11:45 -74.141321 0.000450 LBFGSLineSearch: 13 02:11:46 -74.141321 0.000384 LBFGSLineSearch: 14 02:11:46 -74.141321 0.000017 LBFGSLineSearch: 15 02:11:47 -74.141321 0.000000 Minimization converged after 15 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:51 -74.491414 0.029174 LBFGSLineSearch: 1 02:11:52 -74.491742 0.012483 LBFGSLineSearch: 2 02:11:52 -74.491785 0.007370 LBFGSLineSearch: 3 02:11:52 -74.491794 0.007400 LBFGSLineSearch: 4 02:11:53 -74.491801 0.002356 LBFGSLineSearch: 5 02:11:53 -74.491803 0.002282 LBFGSLineSearch: 6 02:11:53 -74.491804 0.002105 LBFGSLineSearch: 7 02:11:53 -74.491804 0.002098 LBFGSLineSearch: 8 02:11:53 -74.491806 0.002061 LBFGSLineSearch: 9 02:11:53 -74.491809 0.000849 LBFGSLineSearch: 10 02:11:53 -74.491810 0.000604 LBFGSLineSearch: 11 02:11:53 -74.491810 0.000524 LBFGSLineSearch: 12 02:11:53 -74.491810 0.000448 LBFGSLineSearch: 13 02:11:54 -74.491810 0.000393 LBFGSLineSearch: 14 02:11:54 -74.491810 0.000474 LBFGSLineSearch: 15 02:11:54 -74.491810 0.000000 Minimization converged after 15 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:59 -74.842698 0.029241 LBFGSLineSearch: 1 02:11:59 -74.843031 0.012627 LBFGSLineSearch: 2 02:12:00 -74.843075 0.007388 LBFGSLineSearch: 3 02:12:00 -74.843085 0.007849 LBFGSLineSearch: 4 02:12:00 -74.843093 0.002429 LBFGSLineSearch: 5 02:12:00 -74.843095 0.002362 LBFGSLineSearch: 6 02:12:00 -74.843096 0.002168 LBFGSLineSearch: 7 02:12:00 -74.843096 0.002176 LBFGSLineSearch: 8 02:12:01 -74.843098 0.002139 LBFGSLineSearch: 9 02:12:01 -74.843102 0.000861 LBFGSLineSearch: 10 02:12:01 -74.843102 0.000630 LBFGSLineSearch: 11 02:12:01 -74.843102 0.000528 LBFGSLineSearch: 12 02:12:02 -74.843102 0.000449 LBFGSLineSearch: 13 02:12:02 -74.843102 0.000405 LBFGSLineSearch: 14 02:12:02 -74.843102 0.000381 LBFGSLineSearch: 15 02:12:02 -74.843102 0.000568 LBFGSLineSearch: 16 02:12:03 -74.843103 0.000252 LBFGSLineSearch: 17 02:12:03 -74.843103 0.000000 Minimization converged after 17 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:08 -75.194802 0.029308 LBFGSLineSearch: 1 02:12:08 -75.195140 0.012776 LBFGSLineSearch: 2 02:12:08 -75.195186 0.007414 LBFGSLineSearch: 3 02:12:09 -75.195195 0.008250 LBFGSLineSearch: 4 02:12:09 -75.195204 0.002509 LBFGSLineSearch: 5 02:12:09 -75.195206 0.002450 LBFGSLineSearch: 6 02:12:09 -75.195207 0.002238 LBFGSLineSearch: 7 02:12:09 -75.195208 0.002263 LBFGSLineSearch: 8 02:12:10 -75.195209 0.002226 LBFGSLineSearch: 9 02:12:10 -75.195214 0.000876 LBFGSLineSearch: 10 02:12:10 -75.195214 0.000666 LBFGSLineSearch: 11 02:12:10 -75.195214 0.000538 LBFGSLineSearch: 12 02:12:10 -75.195214 0.000460 LBFGSLineSearch: 13 02:12:10 -75.195214 0.000469 LBFGSLineSearch: 14 02:12:11 -75.195214 0.000405 LBFGSLineSearch: 15 02:12:11 -75.195215 0.000016 LBFGSLineSearch: 16 02:12:11 -75.195215 0.000005 Minimization converged after 16 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:16 -75.547742 0.029379 LBFGSLineSearch: 1 02:12:17 -75.548085 0.012929 LBFGSLineSearch: 2 02:12:17 -75.548133 0.007443 LBFGSLineSearch: 3 02:12:17 -75.548142 0.008613 LBFGSLineSearch: 4 02:12:17 -75.548152 0.002597 LBFGSLineSearch: 5 02:12:17 -75.548155 0.002549 LBFGSLineSearch: 6 02:12:18 -75.548155 0.002315 LBFGSLineSearch: 7 02:12:18 -75.548156 0.002362 LBFGSLineSearch: 8 02:12:18 -75.548158 0.002324 LBFGSLineSearch: 9 02:12:18 -75.548163 0.000896 LBFGSLineSearch: 10 02:12:18 -75.548163 0.000717 LBFGSLineSearch: 11 02:12:18 -75.548163 0.000557 LBFGSLineSearch: 12 02:12:19 -75.548163 0.000452 LBFGSLineSearch: 13 02:12:19 -75.548163 0.000480 LBFGSLineSearch: 14 02:12:19 -75.548163 0.000453 LBFGSLineSearch: 15 02:12:19 -75.548164 0.000013 LBFGSLineSearch: 16 02:12:19 -75.548164 0.000000 Minimization converged after 16 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:25 -75.901537 0.029448 LBFGSLineSearch: 1 02:12:25 -75.901885 0.013088 LBFGSLineSearch: 2 02:12:25 -75.901935 0.007484 LBFGSLineSearch: 3 02:12:25 -75.901945 0.008954 LBFGSLineSearch: 4 02:12:25 -75.901956 0.002695 LBFGSLineSearch: 5 02:12:26 -75.901958 0.002659 LBFGSLineSearch: 6 02:12:26 -75.901959 0.002402 LBFGSLineSearch: 7 02:12:26 -75.901960 0.002475 LBFGSLineSearch: 8 02:12:26 -75.901962 0.002436 LBFGSLineSearch: 9 02:12:26 -75.901967 0.000919 LBFGSLineSearch: 10 02:12:27 -75.901968 0.000802 LBFGSLineSearch: 11 02:12:27 -75.901968 0.000603 LBFGSLineSearch: 12 02:12:27 -75.901968 0.000445 LBFGSLineSearch: 13 02:12:27 -75.901968 0.000493 LBFGSLineSearch: 14 02:12:27 -75.901968 0.000510 LBFGSLineSearch: 15 02:12:27 -75.901968 0.000007 Minimization converged after 15 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:32 -76.256207 0.029525 LBFGSLineSearch: 1 02:12:32 -76.256560 0.013259 LBFGSLineSearch: 2 02:12:33 -76.256613 0.007534 LBFGSLineSearch: 3 02:12:33 -76.256623 0.009286 LBFGSLineSearch: 4 02:12:33 -76.256635 0.002805 LBFGSLineSearch: 5 02:12:33 -76.256639 0.002765 LBFGSLineSearch: 6 02:12:34 -76.256639 0.002148 LBFGSLineSearch: 7 02:12:34 -76.256642 0.002424 LBFGSLineSearch: 8 02:12:34 -76.256644 0.002680 LBFGSLineSearch: 9 02:12:34 -76.256647 0.001518 LBFGSLineSearch: 10 02:12:34 -76.256648 0.000798 LBFGSLineSearch: 11 02:12:35 -76.256648 0.000975 LBFGSLineSearch: 12 02:12:35 -76.256648 0.001312 LBFGSLineSearch: 13 02:12:35 -76.256648 0.000514 LBFGSLineSearch: 14 02:12:35 -76.256648 0.000487 LBFGSLineSearch: 15 02:12:36 -76.256649 0.000542 LBFGSLineSearch: 16 02:12:36 -76.256649 0.000012 LBFGSLineSearch: 17 02:12:36 -76.256649 0.000000 Minimization converged after 17 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:41 -76.611774 0.029594 LBFGSLineSearch: 1 02:12:41 -76.612132 0.013420 LBFGSLineSearch: 2 02:12:42 -76.612188 0.007590 LBFGSLineSearch: 3 02:12:42 -76.612199 0.009605 LBFGSLineSearch: 4 02:12:42 -76.612212 0.002928 LBFGSLineSearch: 5 02:12:42 -76.612215 0.002921 LBFGSLineSearch: 6 02:12:42 -76.612216 0.002297 LBFGSLineSearch: 7 02:12:42 -76.612219 0.002418 LBFGSLineSearch: 8 02:12:42 -76.612224 0.002299 LBFGSLineSearch: 9 02:12:42 -76.612225 0.000912 LBFGSLineSearch: 10 02:12:42 -76.612226 0.000994 LBFGSLineSearch: 11 02:12:42 -76.612226 0.000997 LBFGSLineSearch: 12 02:12:43 -76.612226 0.000430 LBFGSLineSearch: 13 02:12:43 -76.612226 0.000571 LBFGSLineSearch: 14 02:12:43 -76.612227 0.000458 LBFGSLineSearch: 15 02:12:43 -76.612227 0.000174 LBFGSLineSearch: 16 02:12:44 -76.612227 0.000000 Minimization converged after 16 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:49 -76.968261 0.029670 LBFGSLineSearch: 1 02:12:50 -76.968625 0.013595 LBFGSLineSearch: 2 02:12:50 -76.968683 0.007661 LBFGSLineSearch: 3 02:12:50 -76.968694 0.009935 LBFGSLineSearch: 4 02:12:50 -76.968709 0.003066 LBFGSLineSearch: 5 02:12:50 -76.968713 0.003101 LBFGSLineSearch: 6 02:12:51 -76.968714 0.002362 LBFGSLineSearch: 7 02:12:51 -76.968717 0.001992 LBFGSLineSearch: 8 02:12:51 -76.968718 0.003601 LBFGSLineSearch: 9 02:12:51 -76.968724 0.001069 LBFGSLineSearch: 10 02:12:51 -76.968724 0.001036 LBFGSLineSearch: 11 02:12:51 -76.968725 0.000737 LBFGSLineSearch: 12 02:12:51 -76.968725 0.000515 LBFGSLineSearch: 13 02:12:52 -76.968725 0.000207 LBFGSLineSearch: 14 02:12:52 -76.968726 0.000090 LBFGSLineSearch: 15 02:12:52 -76.968726 0.000016 LBFGSLineSearch: 16 02:12:52 -76.968726 0.000000 Minimization converged after 16 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:58 -77.325693 0.029747 LBFGSLineSearch: 1 02:12:58 -77.326063 0.013775 LBFGSLineSearch: 2 02:12:58 -77.326124 0.007746 LBFGSLineSearch: 3 02:12:58 -77.326134 0.008933 LBFGSLineSearch: 4 02:12:58 -77.326146 0.006645 LBFGSLineSearch: 5 02:12:59 -77.326153 0.003219 LBFGSLineSearch: 6 02:12:59 -77.326157 0.002933 LBFGSLineSearch: 7 02:12:59 -77.326160 0.002965 LBFGSLineSearch: 8 02:12:59 -77.326163 0.003076 LBFGSLineSearch: 9 02:13:00 -77.326170 0.001104 LBFGSLineSearch: 10 02:13:00 -77.326170 0.001025 LBFGSLineSearch: 11 02:13:00 -77.326171 0.000580 LBFGSLineSearch: 12 02:13:00 -77.326171 0.000567 LBFGSLineSearch: 13 02:13:00 -77.326171 0.000718 LBFGSLineSearch: 14 02:13:01 -77.326171 0.000218 LBFGSLineSearch: 15 02:13:01 -77.326171 0.000000 Minimization converged after 15 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:06 -77.684100 0.029827 LBFGSLineSearch: 1 02:13:06 -77.684475 0.013963 LBFGSLineSearch: 2 02:13:06 -77.684540 0.007850 LBFGSLineSearch: 3 02:13:06 -77.684551 0.009248 LBFGSLineSearch: 4 02:13:07 -77.684564 0.007079 LBFGSLineSearch: 5 02:13:07 -77.684572 0.003405 LBFGSLineSearch: 6 02:13:07 -77.684576 0.003110 LBFGSLineSearch: 7 02:13:08 -77.684579 0.003191 LBFGSLineSearch: 8 02:13:08 -77.684583 0.003289 LBFGSLineSearch: 9 02:13:08 -77.684591 0.001185 LBFGSLineSearch: 10 02:13:08 -77.684591 0.001117 LBFGSLineSearch: 11 02:13:09 -77.684591 0.000997 LBFGSLineSearch: 12 02:13:09 -77.684592 0.000774 LBFGSLineSearch: 13 02:13:09 -77.684592 0.000587 LBFGSLineSearch: 14 02:13:09 -77.684592 0.000762 LBFGSLineSearch: 15 02:13:10 -77.684592 0.000621 LBFGSLineSearch: 16 02:13:10 -77.684592 0.000794 LBFGSLineSearch: 17 02:13:10 -77.684592 0.000212 LBFGSLineSearch: 18 02:13:10 -77.684592 0.000000 Minimization converged after 18 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:15 -78.043512 0.029910 LBFGSLineSearch: 1 02:13:16 -78.043894 0.014157 LBFGSLineSearch: 2 02:13:17 -78.043963 0.007974 LBFGSLineSearch: 3 02:13:17 -78.043975 0.009601 LBFGSLineSearch: 4 02:13:18 -78.043989 0.007527 LBFGSLineSearch: 5 02:13:18 -78.043998 0.003620 LBFGSLineSearch: 6 02:13:18 -78.044002 0.003316 LBFGSLineSearch: 7 02:13:18 -78.044006 0.003414 LBFGSLineSearch: 8 02:13:19 -78.044010 0.003535 LBFGSLineSearch: 9 02:13:19 -78.044019 0.001291 LBFGSLineSearch: 10 02:13:19 -78.044020 0.001159 LBFGSLineSearch: 11 02:13:19 -78.044020 0.000995 LBFGSLineSearch: 12 02:13:19 -78.044020 0.000767 LBFGSLineSearch: 13 02:13:20 -78.044020 0.000711 LBFGSLineSearch: 14 02:13:20 -78.044021 0.000517 LBFGSLineSearch: 15 02:13:20 -78.044021 0.000722 LBFGSLineSearch: 16 02:13:20 -78.044021 0.000920 LBFGSLineSearch: 17 02:13:20 -78.044021 0.000001 Minimization converged after 17 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:25 -78.403966 0.029996 LBFGSLineSearch: 1 02:13:26 -78.404354 0.014358 LBFGSLineSearch: 2 02:13:26 -78.404427 0.008124 LBFGSLineSearch: 3 02:13:26 -78.404442 0.010000 LBFGSLineSearch: 4 02:13:26 -78.404456 0.007999 LBFGSLineSearch: 5 02:13:27 -78.404466 0.003873 LBFGSLineSearch: 6 02:13:27 -78.404472 0.003563 LBFGSLineSearch: 7 02:13:27 -78.404475 0.003629 LBFGSLineSearch: 8 02:13:28 -78.404481 0.003823 LBFGSLineSearch: 9 02:13:28 -78.404492 0.001430 LBFGSLineSearch: 10 02:13:28 -78.404492 0.001271 LBFGSLineSearch: 11 02:13:28 -78.404493 0.000984 LBFGSLineSearch: 12 02:13:29 -78.404493 0.000838 LBFGSLineSearch: 13 02:13:29 -78.404493 0.001032 LBFGSLineSearch: 14 02:13:29 -78.404494 0.000764 LBFGSLineSearch: 15 02:13:29 -78.404494 0.000166 LBFGSLineSearch: 16 02:13:30 -78.404494 0.000000 Minimization converged after 16 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:34 -78.765503 0.030084 LBFGSLineSearch: 1 02:13:35 -78.765898 0.014567 LBFGSLineSearch: 2 02:13:35 -78.765976 0.008305 LBFGSLineSearch: 3 02:13:35 -78.765993 0.010454 LBFGSLineSearch: 4 02:13:36 -78.766009 0.008510 LBFGSLineSearch: 5 02:13:36 -78.766020 0.004172 LBFGSLineSearch: 6 02:13:37 -78.766026 0.003861 LBFGSLineSearch: 7 02:13:37 -78.766029 0.002824 LBFGSLineSearch: 8 02:13:37 -78.766036 0.004260 LBFGSLineSearch: 9 02:13:37 -78.766041 0.004088 LBFGSLineSearch: 10 02:13:38 -78.766051 0.001537 LBFGSLineSearch: 11 02:13:38 -78.766051 0.001376 LBFGSLineSearch: 12 02:13:38 -78.766052 0.001033 LBFGSLineSearch: 13 02:13:38 -78.766052 0.000972 LBFGSLineSearch: 14 02:13:38 -78.766052 0.000891 LBFGSLineSearch: 15 02:13:39 -78.766052 0.000752 LBFGSLineSearch: 16 02:13:39 -78.766053 0.000799 LBFGSLineSearch: 17 02:13:39 -78.766054 0.000140 LBFGSLineSearch: 18 02:13:40 -78.766054 0.000000 Minimization converged after 18 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:45 -79.128172 0.030177 LBFGSLineSearch: 1 02:13:45 -79.128575 0.014783 LBFGSLineSearch: 2 02:13:45 -79.128658 0.008524 LBFGSLineSearch: 3 02:13:45 -79.128678 0.010979 LBFGSLineSearch: 4 02:13:46 -79.128695 0.009081 LBFGSLineSearch: 5 02:13:46 -79.128708 0.004534 LBFGSLineSearch: 6 02:13:46 -79.128716 0.004228 LBFGSLineSearch: 7 02:13:46 -79.128719 0.003222 LBFGSLineSearch: 8 02:13:46 -79.128728 0.004890 LBFGSLineSearch: 9 02:13:46 -79.128734 0.004462 LBFGSLineSearch: 10 02:13:46 -79.128746 0.001723 LBFGSLineSearch: 11 02:13:46 -79.128746 0.001567 LBFGSLineSearch: 12 02:13:46 -79.128747 0.001176 LBFGSLineSearch: 13 02:13:47 -79.128747 0.001108 LBFGSLineSearch: 14 02:13:47 -79.128748 0.000868 LBFGSLineSearch: 15 02:13:47 -79.128748 0.000637 LBFGSLineSearch: 16 02:13:47 -79.128749 0.000820 LBFGSLineSearch: 17 02:13:47 -79.128749 0.001055 LBFGSLineSearch: 18 02:13:47 -79.128749 0.000168 LBFGSLineSearch: 19 02:13:47 -79.128749 0.000000 Minimization converged after 19 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:52 -79.492033 0.030274 LBFGSLineSearch: 1 02:13:53 -79.492443 0.015009 LBFGSLineSearch: 2 02:13:53 -79.492533 0.008791 LBFGSLineSearch: 3 02:13:53 -79.492556 0.011597 LBFGSLineSearch: 4 02:13:53 -79.492576 0.009739 LBFGSLineSearch: 5 02:13:54 -79.492590 0.004978 LBFGSLineSearch: 6 02:13:54 -79.492600 0.004693 LBFGSLineSearch: 7 02:13:54 -79.492604 0.003746 LBFGSLineSearch: 8 02:13:54 -79.492618 0.005180 LBFGSLineSearch: 9 02:13:55 -79.492624 0.004898 LBFGSLineSearch: 10 02:13:55 -79.492636 0.001821 LBFGSLineSearch: 11 02:13:55 -79.492638 0.001938 LBFGSLineSearch: 12 02:13:55 -79.492640 0.001591 LBFGSLineSearch: 13 02:13:56 -79.492640 0.001297 LBFGSLineSearch: 14 02:13:56 -79.492642 0.000931 LBFGSLineSearch: 15 02:13:57 -79.492642 0.000814 LBFGSLineSearch: 16 02:13:57 -79.492643 0.000740 LBFGSLineSearch: 17 02:13:57 -79.492643 0.000180 LBFGSLineSearch: 18 02:13:57 -79.492643 0.000000 Minimization converged after 18 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:03 -79.857160 0.030376 LBFGSLineSearch: 1 02:14:03 -79.857579 0.015109 LBFGSLineSearch: 2 02:14:03 -79.857675 0.009265 LBFGSLineSearch: 3 02:14:03 -79.857703 0.012327 LBFGSLineSearch: 4 02:14:03 -79.857726 0.010688 LBFGSLineSearch: 5 02:14:03 -79.857743 0.005501 LBFGSLineSearch: 6 02:14:03 -79.857755 0.005356 LBFGSLineSearch: 7 02:14:04 -79.857759 0.004348 LBFGSLineSearch: 8 02:14:04 -79.857784 0.005599 LBFGSLineSearch: 9 02:14:04 -79.857806 0.002570 LBFGSLineSearch: 10 02:14:05 -79.857806 0.002323 LBFGSLineSearch: 11 02:14:05 -79.857807 0.002194 LBFGSLineSearch: 12 02:14:05 -79.857809 0.001614 LBFGSLineSearch: 13 02:14:05 -79.857809 0.001636 LBFGSLineSearch: 14 02:14:05 -79.857811 0.000868 LBFGSLineSearch: 15 02:14:06 -79.857811 0.001307 LBFGSLineSearch: 16 02:14:06 -79.857813 0.000017 LBFGSLineSearch: 17 02:14:06 -79.857813 0.000005 Minimization converged after 17 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:11 -80.223653 0.030492 LBFGSLineSearch: 1 02:14:12 -80.224080 0.015141 LBFGSLineSearch: 2 02:14:12 -80.224182 0.010018 LBFGSLineSearch: 3 02:14:12 -80.224218 0.013102 LBFGSLineSearch: 4 02:14:13 -80.224244 0.012165 LBFGSLineSearch: 5 02:14:13 -80.224267 0.006277 LBFGSLineSearch: 6 02:14:14 -80.224283 0.004816 LBFGSLineSearch: 7 02:14:14 -80.224290 0.006954 LBFGSLineSearch: 8 02:14:14 -80.224317 0.006339 LBFGSLineSearch: 9 02:14:14 -80.224328 0.005925 LBFGSLineSearch: 10 02:14:14 -80.224335 0.005265 LBFGSLineSearch: 11 02:14:14 -80.224346 0.006446 LBFGSLineSearch: 12 02:14:15 -80.224355 0.002605 LBFGSLineSearch: 13 02:14:15 -80.224358 0.002099 LBFGSLineSearch: 14 02:14:15 -80.224359 0.001698 LBFGSLineSearch: 15 02:14:15 -80.224359 0.002017 LBFGSLineSearch: 16 02:14:16 -80.224362 0.001318 LBFGSLineSearch: 17 02:14:16 -80.224364 0.000489 LBFGSLineSearch: 18 02:14:16 -80.224365 0.000069 LBFGSLineSearch: 19 02:14:16 -80.224365 0.000002 Minimization converged after 19 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:21 -80.591654 0.030609 LBFGSLineSearch: 1 02:14:21 -80.592090 0.015180 LBFGSLineSearch: 2 02:14:21 -80.592197 0.011074 LBFGSLineSearch: 3 02:14:21 -80.592244 0.013676 LBFGSLineSearch: 4 02:14:21 -80.592274 0.014279 LBFGSLineSearch: 5 02:14:22 -80.592307 0.007505 LBFGSLineSearch: 6 02:14:22 -80.592322 0.007425 LBFGSLineSearch: 7 02:14:22 -80.592335 0.006522 LBFGSLineSearch: 8 02:14:22 -80.592384 0.004345 LBFGSLineSearch: 9 02:14:23 -80.592404 0.006719 LBFGSLineSearch: 10 02:14:23 -80.592420 0.007004 LBFGSLineSearch: 11 02:14:23 -80.592441 0.003652 LBFGSLineSearch: 12 02:14:23 -80.592443 0.002958 LBFGSLineSearch: 13 02:14:24 -80.592446 0.003283 LBFGSLineSearch: 14 02:14:24 -80.592448 0.002091 LBFGSLineSearch: 15 02:14:24 -80.592453 0.001622 LBFGSLineSearch: 16 02:14:24 -80.592456 0.001638 LBFGSLineSearch: 17 02:14:24 -80.592457 0.000608 LBFGSLineSearch: 18 02:14:25 -80.592458 0.000001 Minimization converged after 18 steps. Pressure: -26.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:30 -80.961398 0.030745 LBFGSLineSearch: 1 02:14:30 -80.961844 0.015206 LBFGSLineSearch: 2 02:14:30 -80.961956 0.012558 LBFGSLineSearch: 3 02:14:30 -80.962017 0.014020 LBFGSLineSearch: 4 02:14:31 -80.962053 0.015127 LBFGSLineSearch: 5 02:14:31 -80.962087 0.012397 LBFGSLineSearch: 6 02:14:31 -80.962110 0.008478 LBFGSLineSearch: 7 02:14:31 -80.962148 0.007830 LBFGSLineSearch: 8 02:14:31 -80.962166 0.010597 LBFGSLineSearch: 9 02:14:32 -80.962244 0.011016 LBFGSLineSearch: 10 02:14:32 -80.962288 0.008777 LBFGSLineSearch: 11 02:14:32 -80.962326 0.004566 LBFGSLineSearch: 12 02:14:32 -80.962342 0.004557 LBFGSLineSearch: 13 02:14:32 -80.962344 0.004846 LBFGSLineSearch: 14 02:14:32 -80.962347 0.005184 LBFGSLineSearch: 15 02:14:32 -80.962357 0.003423 LBFGSLineSearch: 16 02:14:32 -80.962359 0.003195 LBFGSLineSearch: 17 02:14:32 -80.962361 0.003445 LBFGSLineSearch: 18 02:14:33 -80.962368 0.002453 LBFGSLineSearch: 19 02:14:33 -80.962376 0.001000 LBFGSLineSearch: 20 02:14:33 -80.962377 0.000137 LBFGSLineSearch: 21 02:14:33 -80.962377 0.000010 Minimization converged after 21 steps. Pressure: -27.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:38 -81.333379 0.030917 LBFGSLineSearch: 1 02:14:39 -81.333837 0.015992 LBFGSLineSearch: 2 02:14:39 -81.333955 0.014781 LBFGSLineSearch: 3 02:14:39 -81.334072 0.021384 LBFGSLineSearch: 4 02:14:39 -81.334152 0.014512 LBFGSLineSearch: 5 02:14:39 -81.334176 0.012517 LBFGSLineSearch: 6 02:14:40 -81.334186 0.011191 LBFGSLineSearch: 7 02:14:40 -81.334204 0.012668 LBFGSLineSearch: 8 02:14:40 -81.334266 0.010109 LBFGSLineSearch: 9 02:14:40 -81.334289 0.014710 LBFGSLineSearch: 10 02:14:40 -81.334595 0.009774 LBFGSLineSearch: 11 02:14:40 -81.334660 0.012934 LBFGSLineSearch: 12 02:14:40 -81.334753 0.016752 LBFGSLineSearch: 13 02:14:41 -81.334860 0.015544 LBFGSLineSearch: 14 02:14:41 -81.334902 0.012308 LBFGSLineSearch: 15 02:14:41 -81.337988 0.042711 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 15 steps. Final forces: [[ 4.05377630e-03 4.39262098e-30 1.47452225e-02] [-4.05377630e-03 -4.39262098e-30 1.47452225e-02] [-4.05377630e-03 4.39262098e-30 -1.47452225e-02] [ 4.05377630e-03 -4.39262098e-30 -1.47452225e-02] [ 3.52450591e-02 8.78524196e-30 2.35742468e-02] [-3.52450591e-02 -8.78524196e-30 2.35742468e-02] [-3.52450591e-02 0.00000000e+00 -2.35742468e-02] [ 3.52450591e-02 0.00000000e+00 -2.35742468e-02] [ 2.30061948e-02 -5.49077622e-31 2.48232556e-02] [-2.30061948e-02 5.49077622e-31 2.48232556e-02] [-2.30061948e-02 0.00000000e+00 -2.48232556e-02] [ 2.30061948e-02 0.00000000e+00 -2.48232556e-02]] Final stress: [0.16767637 0.17020435 0.1684378 0. 0. 0. ] Pressure: -27.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:45 -81.718669 0.042402 LBFGSLineSearch: 1 02:14:46 -81.719836 0.061295 LBFGSLineSearch: 2 02:14:46 -81.723093 0.111144 LBFGSLineSearch: 3 02:14:46 -81.821317 0.696360 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 3 steps. Final forces: [[-2.75723592e-01 8.93976312e-30 -7.60185640e-02] [ 2.75723592e-01 -8.93976312e-30 -7.60185640e-02] [ 2.75723592e-01 -8.93976312e-30 7.60185640e-02] [-2.75723592e-01 8.93976312e-30 7.60185640e-02] [ 1.40456260e-01 -1.78795262e-29 -1.49647211e-01] [-1.40456260e-01 1.78795262e-29 -1.49647211e-01] [-1.40456260e-01 0.00000000e+00 1.49647211e-01] [ 1.40456260e-01 0.00000000e+00 1.49647211e-01] [-3.07259906e-02 2.23494078e-30 -8.23614648e-02] [ 3.07259906e-02 -2.23494078e-30 -8.23614648e-02] [ 3.07259906e-02 -2.23494078e-30 8.23614648e-02] [-3.07259906e-02 2.23494078e-30 8.23614648e-02]] Final stress: [0.18456834 0.14767761 0.10872304 0. 0. 0. ] Pressure: -28.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:52 -82.235791 0.730900 LBFGSLineSearch: 1 02:14:52 -82.328503 0.430092 LBFGSLineSearch: 2 02:14:52 -82.476230 0.611134 LBFGSLineSearch: 3 02:14:52 -82.762987 1.461180 LBFGSLineSearch: 4 02:14:53 -83.126820 3.095977 LBFGSLineSearch: 5 02:14:53 -87.452090 7.541614 LBFGSLineSearch: 6 02:14:53 -87.489615 10.355543 LBFGSLineSearch: 7 02:14:54 -93.740245 11.229507 LBFGSLineSearch: 8 02:14:54 -101.926151 5.969357 LBFGSLineSearch: 9 02:14:55 -104.741912 6.233832 LBFGSLineSearch: 10 02:14:55 -105.672400 9.858042 Failed to get energy or crystal structure at pressure -28.0 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')