Model name? MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Runtime arguments (literal dictonary)? No runtime arguments given Initial parameters from query or test_generator (literal list of dicts)? [ { "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "instance-id": 1, "prototype-label": { "source-value": "AB4_tI10_87_a_h" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 6.362370734821623, "source-unit": "angstrom", "si-unit": "m", "si-value": 6.362370734821623e-10 }, "parameter-names": { "source-value": [ "c/a", "x2", "y2" ] }, "parameter-values": { "source-value": [ 0.45895298350717717, 0.9288934141504239, 0.715539930241085 ] }, "cell-cauchy-stress": { "source-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], "source-unit": "eV/angstrom^3", "si-unit": "kg / m s^2", "si-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] }, "temperature": { "source-value": 0.0, "source-unit": "K", "si-unit": "K", "si-value": 0.0 }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_805225375518_000" ] ] }, "coordinates-file": { "source-value": "instance-1.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-1.poscar" }, "meta": { "uuid": "TE_117939715366_003-and-MO_856956178669_002-1753137607-tr", "path": "tr/TE_117939715366_003-and-MO_856956178669_002-1753137607-tr", "type": "tr", "_id": "TE_117939715366_003-and-MO_856956178669_002-1753137607-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "short-id": "TE_117939715366_003", "kimid-prefix": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe", "kimid-typecode": "te", "kimid-number": "117939715366", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe", "type": "te", "kimnum": "117939715366", "version": 3, "shortcode": "TE_117939715366", "kimcode": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "path": "te/EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "approved": true, "_id": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "makeable": true, "runner": true, "driver": { "extended-id": "EquilibriumCrystalStructure__TD_457028483760_003", "short-id": "TD_457028483760_003", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": 3, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_003", "path": "td/EquilibriumCrystalStructure__TD_457028483760_003", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_003", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8" ], "doi": "10.25950/866c7cfa", "domain": "openkim.org", "executables": [ "runner", "test_template/runner" ], "funding": [ { "award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/" } ], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": [ "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" ], "publication-year": "2025", "simulator-name": "ase", "source-citations": [ { "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_003a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012" }, { "abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_003b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023" }, { "abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_003c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023" } ], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003", "created_on": "2025-04-22 16:17:53.660578" }, "dependencies": [], "title": "Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_tI10_87_a_h v003", "test-driver": "EquilibriumCrystalStructure__TD_457028483760_003", "species": [ "C", "Fe" ], "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883" ], "description": "Computes the equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_tI10_87_a_h at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used:\na (angstrom): 6.7467, c/a: 0.42063527, x2: 0.92282991, y2: 0.71989371, obtained from OpenKIM Reference Data item RD_805225375518_000", "disclaimer": "Computer generated", "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "kim-api-version": "2.3", "publication-year": "2025", "executables": [ "runner" ], "domain": "openkim.org", "matching-models": [ "standard-models" ], "created_on": "2025-07-21 22:28:03.859472" }, "subject": { "extended-id": "MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002", "short-id": "MO_856956178669_002", "kimid-prefix": "MEAM_LAMMPS_Lee_2006_FeC", "kimid-typecode": "mo", "kimid-number": "856956178669", "kimid-version": "002", "kimid-version-as-integer": 2, "name": "MEAM_LAMMPS_Lee_2006_FeC", "type": "mo", "kimnum": "856956178669", "version": 2, "shortcode": "MO_856956178669", "kimcode": "MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002", "path": "mo/MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002", "approved": true, "_id": "MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002", "makeable": true, "subject": true, "driver": { "extended-id": "MEAM_LAMMPS__MD_249792265679_002", "short-id": "MD_249792265679_002", "kimid-prefix": "MEAM_LAMMPS", "kimid-typecode": "md", "kimid-number": "249792265679", "kimid-version": "002", "kimid-version-as-integer": 2, "name": "MEAM_LAMMPS", "type": "md", "kimnum": "249792265679", "version": 2, "shortcode": "MD_249792265679", "kimcode": "MEAM_LAMMPS__MD_249792265679_002", "path": "md/MEAM_LAMMPS__MD_249792265679_002", "approved": true, "_id": "MEAM_LAMMPS__MD_249792265679_002", "makeable": true, "driver": true, "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", "developer": [ "553f9aa4-98a2-477b-852f-a65cd9e1ace3", "05936d64-2312-402a-9873-5b6799e9f6db", "6ee0e203-4072-42b5-97a0-cf937edf5de8", "d5c826b2-1048-431c-bab6-0347f1c80c45", "98b95738-bd12-4464-9ed8-862e8be644e9", "f15f5ddf-8896-4f23-a4de-d96898caab64", "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", "57339548-c8c4-4b8b-a24b-6cecf2787096", "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", "a00983fc-9660-4769-82b0-5b90133a74be" ], "doi": "10.25950/ee5eba52", "domain": "openkim.org", "executables": [], "implementer": [ "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "a8c5e51f-f163-4842-b527-9ac69c3d33e2", "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", "44969c60-361d-4f11-87b8-6a5e35597d34", "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", "e632a391-ea42-4bf6-8737-e71c296a067a" ], "kim-api-version": "2.2", "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "publication-year": "2023", "simulator-potential-compatibility": [ { "compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam" }, { "compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam/spline" }, { "compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam/sw/spline" } ], "source-citations": [ { "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", "doi": "10.1103/PhysRevB.40.6085", "journal": "Phys. Rev. B", "pages": "6085--6100", "recordkey": "MD_249792265679_002a", "recordtype": "article", "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", "volume": "40", "year": "1989" }, { "author": "Baskes, M.I.", "doi": "10.1103/PhysRevB.46.2727", "journal": "Phys. Rev. B", "pages": "2727--2742", "recordkey": "MD_249792265679_002b", "recordprimary": "recordprimary", "recordtype": "article", "title": "Modified embedded-atom potentials for cubic materials and impurities", "volume": "46", "year": "1992" }, { "author": "Lee, B.J. and Baskes, M.I.", "doi": "10.1103/PhysRevB.62.8564", "journal": "Phys. Rev. B", "pages": "8564--8567", "recordkey": "MD_249792265679_002c", "recordtype": "article", "title": "Second nearest-neighbor modified embedded-atom-method potential", "volume": "62", "year": "2000" }, { "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", "doi": "10.1088/0965-0393/8/6/305", "journal": "Model. Simul. Mat. Sci. Eng", "pages": "825--841", "recordkey": "MD_249792265679_002d", "recordtype": "article", "title": "Highly optimized empirical potential model of silicon", "volume": "8", "year": "2000" } ], "title": "The modified embedded atom method (MEAM) potential v002", "created_on": "2024-10-01 20:38:58.516366" }, "content-origin": "http://cmse.postech.ac.kr/home_2nnmeam", "contributor-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1", "description": "A modified embedded-atom method (MEAM) interatomic potential for the Fe\u2013C binary system has been developed using previous MEAM potentials of Fe and C. The potential parameters were determined by fitting to experimental information on the dilute heat of solution of carbon, the vacancy\u2013carbon binding energy and its configuration, the location of interstitial carbon atoms and the migration energy of carbon atoms in body-centered cubic (bcc) Fe, and to a first-principles calculation result for the cohesive energy of a hypothetical NaCl-type FeC. The potential reproduces the known physical properties of carbon as an interstitial solute element in bcc Fe and face-centered cubic Fe very well.", "developer": [ "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e" ], "doi": "10.25950/bc256b3a", "domain": "openkim.org", "executables": [], "kim-api-version": "2.2", "maintainer-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1", "model-driver": "MEAM_LAMMPS__MD_249792265679_002", "potential-type": "meam", "publication-year": "2023", "source-citations": [ { "author": "Lee, Byeong-Joo", "doi": "10.1016/j.actamat.2005.09.034", "journal": "Acta materialia", "number": "3", "pages": "701--711", "publisher": "Elsevier", "recordkey": "MO_856956178669_002a", "recordprimary": "recordprimary", "recordtype": "article", "title": "A modified embedded-atom method interatomic potential for the {F}e--{C} system", "volume": "54", "year": "2006" } ], "species": [ "Fe", "C" ], "title": "MEAM Potential for the Fe-C system developed by Lee (2008) v002", "created_on": "2023-05-09 18:57:11.792419" }, "test": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "model": "MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002", "domain": "openkim.org", "test-result-id": "TE_117939715366_003-and-MO_856956178669_002-1753137607-tr", "created_on": "2025-07-21 23:05:13.571468", "dependencies": [] }, "created_on": "2025-07-21 23:05:13.571468", "inserted_on": "2025-07-21 23:08:33.230724", "latest": true } ] NOTE: The configuration you provided has a maximum force component 0.0006967873798104096 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Performing energy scan... Pressure: 0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:19 -22.908952 0.036914 LBFGSLineSearch: 1 01:07:20 -22.909153 0.024735 LBFGSLineSearch: 2 01:07:21 -22.909228 0.017311 LBFGSLineSearch: 3 01:07:21 -22.909254 0.010571 LBFGSLineSearch: 4 01:07:21 -22.909269 0.007630 LBFGSLineSearch: 5 01:07:22 -22.909279 0.011819 LBFGSLineSearch: 6 01:07:22 -22.909306 0.006770 LBFGSLineSearch: 7 01:07:23 -22.909311 0.004571 LBFGSLineSearch: 8 01:07:23 -22.909312 0.003484 LBFGSLineSearch: 9 01:07:24 -22.909331 0.002947 LBFGSLineSearch: 10 01:07:25 -22.909333 0.000586 LBFGSLineSearch: 11 01:07:26 -22.909333 0.000000 Minimization converged after 11 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:36 -22.886839 0.004499 LBFGSLineSearch: 1 01:07:36 -22.886842 0.002992 LBFGSLineSearch: 2 01:07:38 -22.886843 0.002187 LBFGSLineSearch: 3 01:07:39 -22.886843 0.001313 LBFGSLineSearch: 4 01:07:40 -22.886843 0.000926 LBFGSLineSearch: 5 01:07:40 -22.886844 0.001388 LBFGSLineSearch: 6 01:07:41 -22.886844 0.000848 LBFGSLineSearch: 7 01:07:41 -22.886844 0.000566 LBFGSLineSearch: 8 01:07:42 -22.886844 0.000393 LBFGSLineSearch: 9 01:07:43 -22.886844 0.000420 LBFGSLineSearch: 10 01:07:43 -22.886844 0.000117 LBFGSLineSearch: 11 01:07:44 -22.886844 0.000000 Minimization converged after 11 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:56 -22.861608 0.005047 LBFGSLineSearch: 1 01:07:57 -22.861612 0.003352 LBFGSLineSearch: 2 01:07:57 -22.861613 0.002448 LBFGSLineSearch: 3 01:07:58 -22.861614 0.001467 LBFGSLineSearch: 4 01:07:59 -22.861614 0.001038 LBFGSLineSearch: 5 01:07:59 -22.861614 0.001558 LBFGSLineSearch: 6 01:07:59 -22.861615 0.000947 LBFGSLineSearch: 7 01:08:00 -22.861615 0.000632 LBFGSLineSearch: 8 01:08:01 -22.861615 0.000441 LBFGSLineSearch: 9 01:08:02 -22.861615 0.000467 LBFGSLineSearch: 10 01:08:02 -22.861615 0.000128 LBFGSLineSearch: 11 01:08:03 -22.861615 0.000000 Minimization converged after 11 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:15 -22.833305 0.005662 LBFGSLineSearch: 1 01:08:16 -22.833309 0.003756 LBFGSLineSearch: 2 01:08:17 -22.833311 0.002740 LBFGSLineSearch: 3 01:08:19 -22.833312 0.001639 LBFGSLineSearch: 4 01:08:19 -22.833312 0.001162 LBFGSLineSearch: 5 01:08:20 -22.833312 0.001749 LBFGSLineSearch: 6 01:08:20 -22.833313 0.001058 LBFGSLineSearch: 7 01:08:21 -22.833313 0.000706 LBFGSLineSearch: 8 01:08:24 -22.833313 0.000495 LBFGSLineSearch: 9 01:08:25 -22.833313 0.000518 LBFGSLineSearch: 10 01:08:28 -22.833313 0.000140 LBFGSLineSearch: 11 01:08:30 -22.833313 0.000000 Minimization converged after 11 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:39 -22.801555 0.006352 LBFGSLineSearch: 1 01:08:40 -22.801561 0.004206 LBFGSLineSearch: 2 01:08:41 -22.801563 0.003065 LBFGSLineSearch: 3 01:08:41 -22.801564 0.001830 LBFGSLineSearch: 4 01:08:42 -22.801565 0.001301 LBFGSLineSearch: 5 01:08:44 -22.801565 0.001962 LBFGSLineSearch: 6 01:08:46 -22.801566 0.001181 LBFGSLineSearch: 7 01:08:46 -22.801566 0.000788 LBFGSLineSearch: 8 01:08:47 -22.801566 0.000555 LBFGSLineSearch: 9 01:08:48 -22.801566 0.000575 LBFGSLineSearch: 10 01:08:48 -22.801566 0.000152 LBFGSLineSearch: 11 01:08:49 -22.801566 0.000000 Minimization converged after 11 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:01 -22.765944 0.007124 LBFGSLineSearch: 1 01:09:02 -22.765952 0.004710 LBFGSLineSearch: 2 01:09:03 -22.765954 0.003427 LBFGSLineSearch: 3 01:09:05 -22.765955 0.002043 LBFGSLineSearch: 4 01:09:06 -22.765956 0.001455 LBFGSLineSearch: 5 01:09:06 -22.765956 0.002202 LBFGSLineSearch: 6 01:09:07 -22.765957 0.001317 LBFGSLineSearch: 7 01:09:07 -22.765957 0.000879 LBFGSLineSearch: 8 01:09:08 -22.765957 0.000623 LBFGSLineSearch: 9 01:09:09 -22.765958 0.000636 LBFGSLineSearch: 10 01:09:09 -22.765958 0.000165 LBFGSLineSearch: 11 01:09:09 -22.765958 0.000000 Minimization converged after 11 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:18 -22.726005 0.007991 LBFGSLineSearch: 1 01:09:18 -22.726014 0.005273 LBFGSLineSearch: 2 01:09:19 -22.726017 0.003830 LBFGSLineSearch: 3 01:09:19 -22.726018 0.002278 LBFGSLineSearch: 4 01:09:20 -22.726019 0.001628 LBFGSLineSearch: 5 01:09:20 -22.726019 0.002471 LBFGSLineSearch: 6 01:09:21 -22.726021 0.001468 LBFGSLineSearch: 7 01:09:22 -22.726021 0.000980 LBFGSLineSearch: 8 01:09:23 -22.726021 0.000699 LBFGSLineSearch: 9 01:09:23 -22.726022 0.000703 LBFGSLineSearch: 10 01:09:23 -22.726022 0.000178 LBFGSLineSearch: 11 01:09:25 -22.726022 0.000000 Minimization converged after 11 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:38 -22.681215 0.008961 LBFGSLineSearch: 1 01:09:39 -22.681226 0.005900 LBFGSLineSearch: 2 01:09:39 -22.681230 0.004279 LBFGSLineSearch: 3 01:09:39 -22.681232 0.002538 LBFGSLineSearch: 4 01:09:40 -22.681233 0.001820 LBFGSLineSearch: 5 01:09:40 -22.681233 0.002772 LBFGSLineSearch: 6 01:09:40 -22.681235 0.001635 LBFGSLineSearch: 7 01:09:41 -22.681235 0.001091 LBFGSLineSearch: 8 01:09:41 -22.681235 0.000784 LBFGSLineSearch: 9 01:09:41 -22.681236 0.000774 LBFGSLineSearch: 10 01:09:42 -22.681236 0.000191 LBFGSLineSearch: 11 01:09:42 -22.681236 0.000000 Minimization converged after 11 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:51 -22.630991 0.010049 LBFGSLineSearch: 1 01:09:53 -22.631005 0.006600 LBFGSLineSearch: 2 01:09:54 -22.631010 0.004777 LBFGSLineSearch: 3 01:09:54 -22.631012 0.002826 LBFGSLineSearch: 4 01:09:54 -22.631014 0.002034 LBFGSLineSearch: 5 01:09:55 -22.631014 0.003110 LBFGSLineSearch: 6 01:09:55 -22.631016 0.001819 LBFGSLineSearch: 7 01:09:55 -22.631016 0.001213 LBFGSLineSearch: 8 01:09:56 -22.631017 0.000879 LBFGSLineSearch: 9 01:09:57 -22.631018 0.000851 LBFGSLineSearch: 10 01:09:59 -22.631018 0.000203 LBFGSLineSearch: 11 01:10:00 -22.631018 0.000000 Minimization converged after 11 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:14 -22.574680 0.011268 LBFGSLineSearch: 1 01:10:15 -22.574699 0.007380 LBFGSLineSearch: 2 01:10:16 -22.574705 0.005330 LBFGSLineSearch: 3 01:10:16 -22.574707 0.003143 LBFGSLineSearch: 4 01:10:19 -22.574709 0.002271 LBFGSLineSearch: 5 01:10:19 -22.574710 0.003488 LBFGSLineSearch: 6 01:10:20 -22.574712 0.002021 LBFGSLineSearch: 7 01:10:20 -22.574712 0.001349 LBFGSLineSearch: 8 01:10:20 -22.574712 0.000986 LBFGSLineSearch: 9 01:10:21 -22.574714 0.000931 LBFGSLineSearch: 10 01:10:21 -22.574714 0.000214 LBFGSLineSearch: 11 01:10:21 -22.574714 0.000000 Minimization converged after 11 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:29 -22.511554 0.012632 LBFGSLineSearch: 1 01:10:30 -22.511577 0.008249 LBFGSLineSearch: 2 01:10:31 -22.511585 0.005943 LBFGSLineSearch: 3 01:10:33 -22.511588 0.003492 LBFGSLineSearch: 4 01:10:33 -22.511589 0.002535 LBFGSLineSearch: 5 01:10:34 -22.511590 0.003912 LBFGSLineSearch: 6 01:10:35 -22.511593 0.002243 LBFGSLineSearch: 7 01:10:35 -22.511594 0.001497 LBFGSLineSearch: 8 01:10:35 -22.511594 0.001106 LBFGSLineSearch: 9 01:10:36 -22.511596 0.001015 LBFGSLineSearch: 10 01:10:36 -22.511596 0.000225 LBFGSLineSearch: 11 01:10:36 -22.511596 0.000000 Minimization converged after 11 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:48 -22.440796 0.014160 LBFGSLineSearch: 1 01:10:50 -22.440825 0.009214 LBFGSLineSearch: 2 01:10:50 -22.440835 0.006622 LBFGSLineSearch: 3 01:10:50 -22.440839 0.003876 LBFGSLineSearch: 4 01:10:50 -22.440841 0.002828 LBFGSLineSearch: 5 01:10:51 -22.440842 0.004388 LBFGSLineSearch: 6 01:10:51 -22.440846 0.002487 LBFGSLineSearch: 7 01:10:52 -22.440847 0.001661 LBFGSLineSearch: 8 01:10:52 -22.440847 0.001241 LBFGSLineSearch: 9 01:10:54 -22.440849 0.001102 LBFGSLineSearch: 10 01:10:56 -22.440849 0.000233 LBFGSLineSearch: 11 01:10:56 -22.440849 0.000000 Minimization converged after 11 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:04 -22.361498 0.015870 LBFGSLineSearch: 1 01:11:05 -22.361535 0.010287 LBFGSLineSearch: 2 01:11:06 -22.361547 0.007372 LBFGSLineSearch: 3 01:11:07 -22.361552 0.004296 LBFGSLineSearch: 4 01:11:08 -22.361554 0.003153 LBFGSLineSearch: 5 01:11:09 -22.361556 0.004920 LBFGSLineSearch: 6 01:11:09 -22.361560 0.002753 LBFGSLineSearch: 7 01:11:10 -22.361561 0.001839 LBFGSLineSearch: 8 01:11:10 -22.361561 0.001391 LBFGSLineSearch: 9 01:11:11 -22.361564 0.001188 LBFGSLineSearch: 10 01:11:11 -22.361564 0.000238 LBFGSLineSearch: 11 01:11:11 -22.361564 0.000000 Minimization converged after 11 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:23 -22.272644 0.017784 LBFGSLineSearch: 1 01:11:23 -22.272690 0.011478 LBFGSLineSearch: 2 01:11:24 -22.272705 0.008199 LBFGSLineSearch: 3 01:11:25 -22.272711 0.004754 LBFGSLineSearch: 4 01:11:26 -22.272714 0.003512 LBFGSLineSearch: 5 01:11:26 -22.272716 0.005515 LBFGSLineSearch: 6 01:11:26 -22.272722 0.003042 LBFGSLineSearch: 7 01:11:27 -22.272722 0.002035 LBFGSLineSearch: 8 01:11:27 -22.272723 0.001560 LBFGSLineSearch: 9 01:11:28 -22.272726 0.001271 LBFGSLineSearch: 10 01:11:28 -22.272727 0.000240 LBFGSLineSearch: 11 01:11:28 -22.272727 0.000000 Minimization converged after 11 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:38 -22.173102 0.019925 LBFGSLineSearch: 1 01:11:39 -22.173159 0.012797 LBFGSLineSearch: 2 01:11:39 -22.173178 0.009110 LBFGSLineSearch: 3 01:11:40 -22.173185 0.005254 LBFGSLineSearch: 4 01:11:40 -22.173189 0.003908 LBFGSLineSearch: 5 01:11:42 -22.173191 0.006181 LBFGSLineSearch: 6 01:11:43 -22.173198 0.003355 LBFGSLineSearch: 7 01:11:43 -22.173199 0.002247 LBFGSLineSearch: 8 01:11:44 -22.173200 0.001749 LBFGSLineSearch: 9 01:11:46 -22.173204 0.001348 LBFGSLineSearch: 10 01:11:48 -22.173205 0.000237 LBFGSLineSearch: 11 01:11:48 -22.173205 0.000000 Minimization converged after 11 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:59 -22.061610 0.022319 LBFGSLineSearch: 1 01:12:00 -22.061681 0.014256 LBFGSLineSearch: 2 01:12:01 -22.061704 0.010110 LBFGSLineSearch: 3 01:12:01 -22.061713 0.005795 LBFGSLineSearch: 4 01:12:01 -22.061718 0.004345 LBFGSLineSearch: 5 01:12:01 -22.061721 0.006925 LBFGSLineSearch: 6 01:12:02 -22.061730 0.003693 LBFGSLineSearch: 7 01:12:02 -22.061731 0.002478 LBFGSLineSearch: 8 01:12:03 -22.061731 0.001962 LBFGSLineSearch: 9 01:12:04 -22.061737 0.001412 LBFGSLineSearch: 10 01:12:04 -22.061737 0.000229 LBFGSLineSearch: 11 01:12:05 -22.061737 0.000000 Minimization converged after 11 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:15 -21.936762 0.024995 LBFGSLineSearch: 1 01:12:16 -21.936851 0.015867 LBFGSLineSearch: 2 01:12:17 -21.936879 0.011207 LBFGSLineSearch: 3 01:12:20 -21.936890 0.006381 LBFGSLineSearch: 4 01:12:21 -21.936896 0.004826 LBFGSLineSearch: 5 01:12:22 -21.936900 0.007755 LBFGSLineSearch: 6 01:12:23 -21.936911 0.004056 LBFGSLineSearch: 7 01:12:23 -21.936912 0.002728 LBFGSLineSearch: 8 01:12:24 -21.936913 0.002200 LBFGSLineSearch: 9 01:12:24 -21.936919 0.001457 LBFGSLineSearch: 10 01:12:25 -21.936920 0.000216 LBFGSLineSearch: 11 01:12:25 -21.936920 0.000000 Minimization converged after 11 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:34 -21.796994 0.027985 LBFGSLineSearch: 1 01:12:34 -21.797106 0.017642 LBFGSLineSearch: 2 01:12:35 -21.797139 0.012405 LBFGSLineSearch: 3 01:12:35 -21.797153 0.007022 LBFGSLineSearch: 4 01:12:35 -21.797160 0.005353 LBFGSLineSearch: 5 01:12:35 -21.797165 0.008681 LBFGSLineSearch: 6 01:12:36 -21.797178 0.004443 LBFGSLineSearch: 7 01:12:39 -21.797180 0.002998 LBFGSLineSearch: 8 01:12:40 -21.797181 0.002468 LBFGSLineSearch: 9 01:12:41 -21.797189 0.001472 LBFGSLineSearch: 10 01:12:41 -21.797190 0.000195 LBFGSLineSearch: 11 01:12:41 -21.797190 0.000000 Minimization converged after 11 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:53 -21.640566 0.031325 LBFGSLineSearch: 1 01:12:55 -21.640706 0.019594 LBFGSLineSearch: 2 01:12:55 -21.640747 0.013712 LBFGSLineSearch: 3 01:12:55 -21.640764 0.007766 LBFGSLineSearch: 4 01:12:56 -21.640772 0.005930 LBFGSLineSearch: 5 01:12:57 -21.640779 0.009713 LBFGSLineSearch: 6 01:12:59 -21.640795 0.004853 LBFGSLineSearch: 7 01:12:59 -21.640797 0.003289 LBFGSLineSearch: 8 01:13:02 -21.640798 0.002770 LBFGSLineSearch: 9 01:13:02 -21.640808 0.001447 LBFGSLineSearch: 10 01:13:02 -21.640808 0.000168 LBFGSLineSearch: 11 01:13:02 -21.640808 0.000000 Minimization converged after 11 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:11 -21.465546 0.035052 LBFGSLineSearch: 1 01:13:12 -21.465721 0.021734 LBFGSLineSearch: 2 01:13:13 -21.465771 0.015132 LBFGSLineSearch: 3 01:13:13 -21.465792 0.008575 LBFGSLineSearch: 4 01:13:14 -21.465802 0.006560 LBFGSLineSearch: 5 01:13:14 -21.465809 0.010860 LBFGSLineSearch: 6 01:13:15 -21.465829 0.005285 LBFGSLineSearch: 7 01:13:15 -21.465831 0.003601 LBFGSLineSearch: 8 01:13:15 -21.465832 0.003111 LBFGSLineSearch: 9 01:13:16 -21.465845 0.001366 LBFGSLineSearch: 10 01:13:16 -21.465845 0.000135 LBFGSLineSearch: 11 01:13:17 -21.465845 0.000000 Minimization converged after 11 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:26 -21.269789 0.039211 LBFGSLineSearch: 1 01:13:27 -21.270006 0.024074 LBFGSLineSearch: 2 01:13:28 -21.270067 0.016671 LBFGSLineSearch: 3 01:13:29 -21.270092 0.009451 LBFGSLineSearch: 4 01:13:29 -21.270104 0.007245 LBFGSLineSearch: 5 01:13:29 -21.270114 0.012134 LBFGSLineSearch: 6 01:13:30 -21.270138 0.005736 LBFGSLineSearch: 7 01:13:30 -21.270140 0.003935 LBFGSLineSearch: 8 01:13:30 -21.270141 0.003500 LBFGSLineSearch: 9 01:13:31 -21.270156 0.001211 LBFGSLineSearch: 10 01:13:32 -21.270157 0.000098 LBFGSLineSearch: 11 01:13:33 -21.270157 0.000011 LBFGSLineSearch: 12 01:13:35 -21.270157 0.000000 Minimization converged after 12 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:46 -21.050913 0.043849 LBFGSLineSearch: 1 01:13:47 -21.051184 0.026625 LBFGSLineSearch: 2 01:13:47 -21.051257 0.018331 LBFGSLineSearch: 3 01:13:47 -21.051288 0.010395 LBFGSLineSearch: 4 01:13:47 -21.051302 0.007988 LBFGSLineSearch: 5 01:13:48 -21.051314 0.013544 LBFGSLineSearch: 6 01:13:48 -21.051344 0.006201 LBFGSLineSearch: 7 01:13:48 -21.051346 0.004292 LBFGSLineSearch: 8 01:13:49 -21.051348 0.003946 LBFGSLineSearch: 9 01:13:51 -21.051366 0.000970 LBFGSLineSearch: 10 01:13:52 -21.051366 0.000060 LBFGSLineSearch: 11 01:13:54 -21.051366 0.000000 Minimization converged after 11 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:05 -20.806285 0.049016 LBFGSLineSearch: 1 01:14:06 -20.806621 0.029394 LBFGSLineSearch: 2 01:14:07 -20.806708 0.020116 LBFGSLineSearch: 3 01:14:07 -20.806746 0.011407 LBFGSLineSearch: 4 01:14:08 -20.806763 0.008792 LBFGSLineSearch: 5 01:14:08 -20.806778 0.015100 LBFGSLineSearch: 6 01:14:09 -20.806813 0.006678 LBFGSLineSearch: 7 01:14:10 -20.806816 0.004672 LBFGSLineSearch: 8 01:14:12 -20.806818 0.004462 LBFGSLineSearch: 9 01:14:14 -20.806839 0.000644 LBFGSLineSearch: 10 01:14:15 -20.806839 0.000027 LBFGSLineSearch: 11 01:14:17 -20.806839 0.000000 Minimization converged after 11 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:28 -20.532984 0.054771 LBFGSLineSearch: 1 01:14:29 -20.533401 0.032386 LBFGSLineSearch: 2 01:14:30 -20.533506 0.022027 LBFGSLineSearch: 3 01:14:31 -20.533551 0.012487 LBFGSLineSearch: 4 01:14:32 -20.533571 0.009656 LBFGSLineSearch: 5 01:14:33 -20.533589 0.016813 LBFGSLineSearch: 6 01:14:34 -20.533632 0.007159 LBFGSLineSearch: 7 01:14:35 -20.533634 0.005076 LBFGSLineSearch: 8 01:14:35 -20.533637 0.005061 LBFGSLineSearch: 9 01:14:35 -20.533662 0.000283 LBFGSLineSearch: 10 01:14:36 -20.533662 0.000007 Minimization converged after 10 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:45 -20.227784 0.061175 LBFGSLineSearch: 1 01:14:46 -20.228301 0.035605 LBFGSLineSearch: 2 01:14:46 -20.228426 0.024070 LBFGSLineSearch: 3 01:14:47 -20.228479 0.013631 LBFGSLineSearch: 4 01:14:47 -20.228503 0.010583 LBFGSLineSearch: 5 01:14:49 -20.228526 0.018689 LBFGSLineSearch: 6 01:14:50 -20.228577 0.007639 LBFGSLineSearch: 7 01:14:51 -20.228579 0.005507 LBFGSLineSearch: 8 01:14:52 -20.228583 0.005743 LBFGSLineSearch: 9 01:14:57 -20.228612 0.000015 LBFGSLineSearch: 10 01:15:00 -20.228612 0.000000 Minimization converged after 10 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:12 -19.887123 0.068298 LBFGSLineSearch: 1 01:15:14 -19.887762 0.039046 LBFGSLineSearch: 2 01:15:14 -19.887909 0.026223 LBFGSLineSearch: 3 01:15:15 -19.887973 0.014827 LBFGSLineSearch: 4 01:15:15 -19.888001 0.011571 LBFGSLineSearch: 5 01:15:15 -19.888029 0.020732 LBFGSLineSearch: 6 01:15:16 -19.888089 0.008122 LBFGSLineSearch: 7 01:15:17 -19.888093 0.004302 LBFGSLineSearch: 8 01:15:18 -19.888123 0.001810 LBFGSLineSearch: 9 01:15:19 -19.888130 0.000013 LBFGSLineSearch: 10 01:15:20 -19.888130 0.000000 Minimization converged after 10 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:29 -19.507068 0.076212 LBFGSLineSearch: 1 01:15:30 -19.507857 0.042699 LBFGSLineSearch: 2 01:15:30 -19.508029 0.028501 LBFGSLineSearch: 3 01:15:31 -19.508106 0.016069 LBFGSLineSearch: 4 01:15:32 -19.508137 0.012622 LBFGSLineSearch: 5 01:15:36 -19.508172 0.022942 LBFGSLineSearch: 6 01:15:40 -19.508242 0.008638 LBFGSLineSearch: 7 01:15:42 -19.508246 0.004877 LBFGSLineSearch: 8 01:15:44 -19.508283 0.001808 LBFGSLineSearch: 9 01:15:44 -19.508289 0.000013 LBFGSLineSearch: 10 01:15:44 -19.508289 0.000000 Minimization converged after 10 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:54 -19.083286 0.085001 LBFGSLineSearch: 1 01:15:55 -19.084258 0.046547 LBFGSLineSearch: 2 01:15:56 -19.084458 0.030891 LBFGSLineSearch: 3 01:15:57 -19.084549 0.017338 LBFGSLineSearch: 4 01:15:58 -19.084585 0.013734 LBFGSLineSearch: 5 01:16:00 -19.084628 0.025311 LBFGSLineSearch: 6 01:16:02 -19.084709 0.009156 LBFGSLineSearch: 7 01:16:04 -19.084713 0.005581 LBFGSLineSearch: 8 01:16:05 -19.084759 0.001650 LBFGSLineSearch: 9 01:16:05 -19.084763 0.000012 LBFGSLineSearch: 10 01:16:05 -19.084763 0.000000 Minimization converged after 10 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:14 -18.611007 0.094751 LBFGSLineSearch: 1 01:16:15 -18.612201 0.050560 LBFGSLineSearch: 2 01:16:16 -18.612433 0.033383 LBFGSLineSearch: 3 01:16:17 -18.612540 0.018608 LBFGSLineSearch: 4 01:16:18 -18.612581 0.014905 LBFGSLineSearch: 5 01:16:20 -18.612634 0.027817 LBFGSLineSearch: 6 01:16:21 -18.612725 0.009674 LBFGSLineSearch: 7 01:16:21 -18.612731 0.006472 LBFGSLineSearch: 8 01:16:22 -18.612786 0.001168 LBFGSLineSearch: 9 01:16:22 -18.612788 0.000010 Minimization converged after 9 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:30 -18.084985 0.105562 LBFGSLineSearch: 1 01:16:31 -18.086449 0.054684 LBFGSLineSearch: 2 01:16:32 -18.086714 0.035956 LBFGSLineSearch: 3 01:16:33 -18.086840 0.019836 LBFGSLineSearch: 4 01:16:33 -18.086887 0.016129 LBFGSLineSearch: 5 01:16:33 -18.086951 0.030407 LBFGSLineSearch: 6 01:16:34 -18.087054 0.010194 LBFGSLineSearch: 7 01:16:34 -18.087061 0.007638 LBFGSLineSearch: 8 01:16:36 -18.087126 0.000419 LBFGSLineSearch: 9 01:16:36 -18.087126 0.000001 Minimization converged after 9 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:45 -17.499456 0.117534 LBFGSLineSearch: 1 01:16:46 -17.501248 0.058889 LBFGSLineSearch: 2 01:16:47 -17.501548 0.038617 LBFGSLineSearch: 3 01:16:47 -17.501696 0.020981 LBFGSLineSearch: 4 01:16:47 -17.501763 0.026917 LBFGSLineSearch: 5 01:16:48 -17.501903 0.018634 LBFGSLineSearch: 6 01:16:48 -17.501936 0.012320 LBFGSLineSearch: 7 01:16:48 -17.501944 0.008195 LBFGSLineSearch: 8 01:16:49 -17.501955 0.011797 LBFGSLineSearch: 9 01:16:50 -17.502022 0.000595 LBFGSLineSearch: 10 01:16:50 -17.502022 0.000049 LBFGSLineSearch: 11 01:16:51 -17.502022 0.000000 Minimization converged after 11 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:02 -16.848096 0.130785 LBFGSLineSearch: 1 01:17:03 -16.850282 0.063064 LBFGSLineSearch: 2 01:17:03 -16.850620 0.041322 LBFGSLineSearch: 3 01:17:04 -16.850791 0.022016 LBFGSLineSearch: 4 01:17:04 -16.850869 0.030304 LBFGSLineSearch: 5 01:17:05 -16.851035 0.019224 LBFGSLineSearch: 6 01:17:06 -16.851063 0.012513 LBFGSLineSearch: 7 01:17:07 -16.851070 0.008630 LBFGSLineSearch: 8 01:17:07 -16.851085 0.013572 LBFGSLineSearch: 9 01:17:08 -16.851147 0.005817 LBFGSLineSearch: 10 01:17:09 -16.851161 0.000041 LBFGSLineSearch: 11 01:17:11 -16.851161 0.000005 Minimization converged after 11 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:21 -16.123969 0.145444 LBFGSLineSearch: 1 01:17:21 -16.126627 0.067116 LBFGSLineSearch: 2 01:17:22 -16.127004 0.044053 LBFGSLineSearch: 3 01:17:22 -16.127202 0.023351 LBFGSLineSearch: 4 01:17:22 -16.127292 0.034097 LBFGSLineSearch: 5 01:17:23 -16.127484 0.019451 LBFGSLineSearch: 6 01:17:23 -16.127505 0.012745 LBFGSLineSearch: 7 01:17:24 -16.127516 0.010941 LBFGSLineSearch: 8 01:17:25 -16.127616 0.000311 LBFGSLineSearch: 9 01:17:25 -16.127616 0.000005 Minimization converged after 9 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:34 -15.319477 0.161628 LBFGSLineSearch: 1 01:17:37 -15.322698 0.070896 LBFGSLineSearch: 2 01:17:37 -15.323114 0.046788 LBFGSLineSearch: 3 01:17:37 -15.323343 0.024755 LBFGSLineSearch: 4 01:17:38 -15.323449 0.038264 LBFGSLineSearch: 5 01:17:38 -15.323659 0.018921 LBFGSLineSearch: 6 01:17:39 -15.323674 0.013100 LBFGSLineSearch: 7 01:17:39 -15.323689 0.014291 LBFGSLineSearch: 8 01:17:40 -15.323801 0.000111 LBFGSLineSearch: 9 01:17:41 -15.323801 0.000001 Minimization converged after 9 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:55 -14.426303 0.179501 LBFGSLineSearch: 1 01:17:55 -14.430193 0.074993 LBFGSLineSearch: 2 01:17:56 -14.430782 0.042759 LBFGSLineSearch: 3 01:17:57 -14.430946 0.030751 LBFGSLineSearch: 4 01:17:57 -14.431207 0.019403 LBFGSLineSearch: 5 01:17:57 -14.431262 0.012962 LBFGSLineSearch: 6 01:17:58 -14.431312 0.016580 LBFGSLineSearch: 7 01:17:58 -14.431412 0.000340 LBFGSLineSearch: 8 01:17:59 -14.431412 0.000003 Minimization converged after 8 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:06 -13.435349 0.199213 LBFGSLineSearch: 1 01:18:09 -13.440028 0.082846 LBFGSLineSearch: 2 01:18:11 -13.440694 0.042379 LBFGSLineSearch: 3 01:18:11 -13.440858 0.033691 LBFGSLineSearch: 4 01:18:13 -13.441160 0.019395 LBFGSLineSearch: 5 01:18:13 -13.441196 0.014251 LBFGSLineSearch: 6 01:18:14 -13.441232 0.013922 LBFGSLineSearch: 7 01:18:14 -13.441333 0.013793 LBFGSLineSearch: 8 01:18:14 -13.441363 0.004471 LBFGSLineSearch: 9 01:18:15 -13.441366 0.000016 LBFGSLineSearch: 10 01:18:15 -13.441366 0.000000 Minimization converged after 10 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:25 -12.336677 0.220938 LBFGSLineSearch: 1 01:18:27 -12.342282 0.091471 LBFGSLineSearch: 2 01:18:27 -12.343034 0.039174 LBFGSLineSearch: 3 01:18:28 -12.343203 0.038373 LBFGSLineSearch: 4 01:18:29 -12.343538 0.016494 LBFGSLineSearch: 5 01:18:30 -12.343568 0.016965 LBFGSLineSearch: 6 01:18:31 -12.343714 0.007119 LBFGSLineSearch: 7 01:18:31 -12.343741 0.000119 LBFGSLineSearch: 8 01:18:31 -12.343741 0.000001 Minimization converged after 8 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:41 -11.119437 0.244861 LBFGSLineSearch: 1 01:18:42 -11.126120 0.100964 LBFGSLineSearch: 2 01:18:43 -11.126965 0.032864 LBFGSLineSearch: 3 01:18:45 -11.127186 0.045116 LBFGSLineSearch: 4 01:18:46 -11.127479 0.016677 LBFGSLineSearch: 5 01:18:48 -11.127620 0.021552 LBFGSLineSearch: 6 01:18:49 -11.127691 0.008790 LBFGSLineSearch: 7 01:18:49 -11.127702 0.000028 LBFGSLineSearch: 8 01:18:50 -11.127702 0.000000 Minimization converged after 8 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:02 -9.771790 0.271182 LBFGSLineSearch: 1 01:19:03 -9.779716 0.111414 LBFGSLineSearch: 2 01:19:07 -9.780655 0.037569 LBFGSLineSearch: 3 01:19:11 -9.781060 0.031033 LBFGSLineSearch: 4 01:19:13 -9.781186 0.019209 LBFGSLineSearch: 5 01:19:15 -9.781299 0.022123 LBFGSLineSearch: 6 01:19:15 -9.781431 0.000567 LBFGSLineSearch: 7 01:19:15 -9.781431 0.000003 Minimization converged after 7 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:26 -8.280833 0.300123 LBFGSLineSearch: 1 01:19:27 -8.290190 0.119861 LBFGSLineSearch: 2 01:19:29 -8.291217 0.041881 LBFGSLineSearch: 3 01:19:31 -8.291656 0.026547 LBFGSLineSearch: 4 01:19:31 -8.291780 0.019525 LBFGSLineSearch: 5 01:19:32 -8.291842 0.021350 LBFGSLineSearch: 6 01:19:32 -8.292004 0.016687 LBFGSLineSearch: 7 01:19:33 -8.292042 0.004449 LBFGSLineSearch: 8 01:19:34 -8.292045 0.000007 Minimization converged after 8 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:46 -6.632510 0.331900 LBFGSLineSearch: 1 01:19:47 -6.643507 0.131662 LBFGSLineSearch: 2 01:19:49 -6.644615 0.051328 LBFGSLineSearch: 3 01:19:54 -6.644950 0.052546 LBFGSLineSearch: 4 01:19:56 -6.645210 0.024497 LBFGSLineSearch: 5 01:19:58 -6.645251 0.017433 LBFGSLineSearch: 6 01:19:59 -6.645392 0.001128 LBFGSLineSearch: 7 01:19:59 -6.645392 0.000034 LBFGSLineSearch: 8 01:20:00 -6.645392 0.000000 Minimization converged after 8 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:11 -4.810555 0.366968 LBFGSLineSearch: 1 01:20:11 -4.822717 0.150652 LBFGSLineSearch: 2 01:20:12 -4.824104 0.047056 LBFGSLineSearch: 3 01:20:12 -4.824592 0.023167 LBFGSLineSearch: 4 01:20:12 -4.824644 0.018064 LBFGSLineSearch: 5 01:20:12 -4.824687 0.013058 LBFGSLineSearch: 6 01:20:12 -4.824779 0.012170 LBFGSLineSearch: 7 01:20:13 -4.824801 0.004404 LBFGSLineSearch: 8 01:20:13 -4.824804 0.000014 LBFGSLineSearch: 9 01:20:13 -4.824804 0.000000 Minimization converged after 9 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:20 -2.797367 0.405487 LBFGSLineSearch: 1 01:20:20 -2.812590 0.144176 LBFGSLineSearch: 2 01:20:21 -2.813973 0.051664 LBFGSLineSearch: 3 01:20:24 -2.814632 0.034515 LBFGSLineSearch: 4 01:20:25 -2.814719 0.028703 LBFGSLineSearch: 5 01:20:27 -2.814833 0.032489 LBFGSLineSearch: 6 01:20:30 -2.815170 0.000988 LBFGSLineSearch: 7 01:20:32 -2.815171 0.000010 Minimization converged after 7 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:44 -0.578932 0.447253 LBFGSLineSearch: 1 01:20:46 -0.596829 0.148465 LBFGSLineSearch: 2 01:20:49 -0.598234 0.055360 LBFGSLineSearch: 3 01:20:52 -0.598886 0.034351 LBFGSLineSearch: 4 01:20:53 -0.598970 0.028255 LBFGSLineSearch: 5 01:20:53 -0.599069 0.032723 LBFGSLineSearch: 6 01:20:54 -0.599378 0.002048 LBFGSLineSearch: 7 01:20:55 -0.599379 0.000037 LBFGSLineSearch: 8 01:20:55 -0.599379 0.000001 Minimization converged after 8 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:04 1.865653 0.493006 LBFGSLineSearch: 1 01:21:04 1.845069 0.158384 LBFGSLineSearch: 2 01:21:05 1.843879 0.075158 LBFGSLineSearch: 3 01:21:05 1.843368 0.046495 LBFGSLineSearch: 4 01:21:06 1.843053 0.057127 LBFGSLineSearch: 5 01:21:07 1.842862 0.026806 LBFGSLineSearch: 6 01:21:11 1.842580 0.003002 LBFGSLineSearch: 7 01:21:12 1.842579 0.000045 LBFGSLineSearch: 8 01:21:13 1.842579 0.000000 Minimization converged after 8 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:23 4.558572 0.543199 LBFGSLineSearch: 1 01:21:23 4.534850 0.167865 LBFGSLineSearch: 2 01:21:24 4.533544 0.074877 LBFGSLineSearch: 3 01:21:24 4.533030 0.046051 LBFGSLineSearch: 4 01:21:24 4.532718 0.054798 LBFGSLineSearch: 5 01:21:24 4.532551 0.026653 LBFGSLineSearch: 6 01:21:25 4.532303 0.002669 LBFGSLineSearch: 7 01:21:25 4.532302 0.000036 LBFGSLineSearch: 8 01:21:26 4.532302 0.000000 Minimization converged after 8 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:37 7.522860 0.598112 LBFGSLineSearch: 1 01:21:38 7.495459 0.176623 LBFGSLineSearch: 2 01:21:38 7.494042 0.076016 LBFGSLineSearch: 3 01:21:38 7.493520 0.047782 LBFGSLineSearch: 4 01:21:39 7.493203 0.052922 LBFGSLineSearch: 5 01:21:39 7.493054 0.027252 LBFGSLineSearch: 6 01:21:39 7.492818 0.002429 LBFGSLineSearch: 7 01:21:39 7.492818 0.000035 LBFGSLineSearch: 8 01:21:40 7.492818 0.000000 Minimization converged after 8 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:52 10.783246 0.658086 LBFGSLineSearch: 1 01:21:54 10.751148 0.198547 LBFGSLineSearch: 2 01:21:54 10.749388 0.077512 LBFGSLineSearch: 3 01:21:54 10.748885 0.050134 LBFGSLineSearch: 4 01:21:55 10.748561 0.052673 LBFGSLineSearch: 5 01:21:55 10.748413 0.028470 LBFGSLineSearch: 6 01:21:56 10.748169 0.001338 LBFGSLineSearch: 7 01:21:57 10.748168 0.000042 LBFGSLineSearch: 8 01:21:58 10.748168 0.000000 Minimization converged after 8 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:08 14.364274 0.723221 LBFGSLineSearch: 1 01:22:08 14.328309 0.185266 LBFGSLineSearch: 2 01:22:08 14.326791 0.077735 LBFGSLineSearch: 3 01:22:08 14.326224 0.053180 LBFGSLineSearch: 4 01:22:09 14.325939 0.042076 LBFGSLineSearch: 5 01:22:09 14.325811 0.025020 LBFGSLineSearch: 6 01:22:09 14.325752 0.025618 LBFGSLineSearch: 7 01:22:09 14.325609 0.015360 LBFGSLineSearch: 8 01:22:09 14.325573 0.005178 LBFGSLineSearch: 9 01:22:10 14.325571 0.000466 LBFGSLineSearch: 10 01:22:10 14.325571 0.000024 LBFGSLineSearch: 11 01:22:10 14.325571 0.000001 Minimization converged after 11 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:20 18.299170 0.794720 LBFGSLineSearch: 1 01:22:22 18.257931 0.197102 LBFGSLineSearch: 2 01:22:23 18.256256 0.077605 LBFGSLineSearch: 3 01:22:24 18.255694 0.053197 LBFGSLineSearch: 4 01:22:27 18.255411 0.038354 LBFGSLineSearch: 5 01:22:28 18.255310 0.024753 LBFGSLineSearch: 6 01:22:29 18.255254 0.026775 LBFGSLineSearch: 7 01:22:29 18.255119 0.012568 LBFGSLineSearch: 8 01:22:30 18.255100 0.003137 LBFGSLineSearch: 9 01:22:32 18.255099 0.000182 LBFGSLineSearch: 10 01:22:33 18.255099 0.000059 LBFGSLineSearch: 11 01:22:33 18.255099 0.000000 Minimization converged after 11 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:43 22.617915 0.872563 LBFGSLineSearch: 1 01:22:44 22.570505 0.213557 LBFGSLineSearch: 2 01:22:45 22.568622 0.077480 LBFGSLineSearch: 3 01:22:45 22.568073 0.053300 LBFGSLineSearch: 4 01:22:46 22.567786 0.033891 LBFGSLineSearch: 5 01:22:48 22.567710 0.025157 LBFGSLineSearch: 6 01:22:51 22.567653 0.028883 LBFGSLineSearch: 7 01:22:53 22.567525 0.009095 LBFGSLineSearch: 8 01:22:55 22.567519 0.001674 LBFGSLineSearch: 9 01:22:56 22.567518 0.000028 LBFGSLineSearch: 10 01:22:57 22.567518 0.000000 Minimization converged after 10 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:07 27.353379 0.957172 LBFGSLineSearch: 1 01:23:08 27.299287 0.224989 LBFGSLineSearch: 2 01:23:09 27.297266 0.079912 LBFGSLineSearch: 3 01:23:09 27.296709 0.053933 LBFGSLineSearch: 4 01:23:09 27.296423 0.028850 LBFGSLineSearch: 5 01:23:09 27.296370 0.025498 LBFGSLineSearch: 6 01:23:10 27.296311 0.031541 LBFGSLineSearch: 7 01:23:10 27.296200 0.004734 LBFGSLineSearch: 8 01:23:11 27.296198 0.000656 LBFGSLineSearch: 9 01:23:12 27.296198 0.000000 Minimization converged after 9 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:24 32.542031 1.049167 LBFGSLineSearch: 1 01:23:27 32.480534 0.235766 LBFGSLineSearch: 2 01:23:28 32.478384 0.083659 LBFGSLineSearch: 3 01:23:29 32.477814 0.054198 LBFGSLineSearch: 4 01:23:30 32.477540 0.028172 LBFGSLineSearch: 5 01:23:31 32.477487 0.022511 LBFGSLineSearch: 6 01:23:32 32.477369 0.015644 LBFGSLineSearch: 7 01:23:32 32.477351 0.004120 LBFGSLineSearch: 8 01:23:33 32.477350 0.000073 LBFGSLineSearch: 9 01:23:33 32.477350 0.000001 Minimization converged after 9 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:42 38.222984 1.149127 LBFGSLineSearch: 1 01:23:44 38.153232 0.247010 LBFGSLineSearch: 2 01:23:45 38.150953 0.089043 LBFGSLineSearch: 3 01:23:45 38.150205 0.053349 LBFGSLineSearch: 4 01:23:45 38.150112 0.027994 LBFGSLineSearch: 5 01:23:46 38.150063 0.027651 LBFGSLineSearch: 6 01:23:46 38.149951 0.003486 LBFGSLineSearch: 7 01:23:46 38.149950 0.000023 LBFGSLineSearch: 8 01:23:46 38.149950 0.000000 Minimization converged after 8 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:58 44.438221 1.257654 LBFGSLineSearch: 1 01:23:58 44.359287 0.258761 LBFGSLineSearch: 2 01:23:58 44.356879 0.096518 LBFGSLineSearch: 3 01:23:58 44.356264 0.052777 LBFGSLineSearch: 4 01:23:59 44.356042 0.027392 LBFGSLineSearch: 5 01:23:59 44.355968 0.026211 LBFGSLineSearch: 6 01:23:59 44.355904 0.009317 LBFGSLineSearch: 7 01:23:59 44.355901 0.000814 LBFGSLineSearch: 8 01:24:00 44.355901 0.000007 Minimization converged after 8 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:10 51.232847 1.375392 LBFGSLineSearch: 1 01:24:11 51.143717 0.271072 LBFGSLineSearch: 2 01:24:11 51.141181 0.106519 LBFGSLineSearch: 3 01:24:12 51.140530 0.050701 LBFGSLineSearch: 4 01:24:12 51.140343 0.026717 LBFGSLineSearch: 5 01:24:13 51.140269 0.019354 LBFGSLineSearch: 6 01:24:13 51.140226 0.009637 LBFGSLineSearch: 7 01:24:13 51.140221 0.000850 LBFGSLineSearch: 8 01:24:13 51.140221 0.000040 LBFGSLineSearch: 9 01:24:14 51.140221 0.000001 Minimization converged after 9 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:23 58.655279 1.503012 LBFGSLineSearch: 1 01:24:24 58.554848 0.284015 LBFGSLineSearch: 2 01:24:26 58.552185 0.119442 LBFGSLineSearch: 3 01:24:29 58.551488 0.047376 LBFGSLineSearch: 4 01:24:30 58.551338 0.025653 LBFGSLineSearch: 5 01:24:31 58.551272 0.018401 LBFGSLineSearch: 6 01:24:31 58.551238 0.008227 LBFGSLineSearch: 7 01:24:32 58.551234 0.000532 LBFGSLineSearch: 8 01:24:32 58.551234 0.000020 LBFGSLineSearch: 9 01:24:33 58.551234 0.000000 Minimization converged after 9 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:40 66.757454 1.641244 LBFGSLineSearch: 1 01:24:41 66.644516 0.297628 LBFGSLineSearch: 2 01:24:41 66.641730 0.135635 LBFGSLineSearch: 3 01:24:41 66.640973 0.042468 LBFGSLineSearch: 4 01:24:42 66.640861 0.024279 LBFGSLineSearch: 5 01:24:42 66.640807 0.019290 LBFGSLineSearch: 6 01:24:42 66.640779 0.008750 LBFGSLineSearch: 7 01:24:42 66.640775 0.000274 LBFGSLineSearch: 8 01:24:42 66.640775 0.000059 LBFGSLineSearch: 9 01:24:43 66.640775 0.000000 Minimization converged after 9 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:52 75.595040 1.790853 LBFGSLineSearch: 1 01:24:52 75.494675 0.911766 LBFGSLineSearch: 2 01:24:53 75.465384 0.153814 LBFGSLineSearch: 3 01:24:53 75.464679 0.062713 LBFGSLineSearch: 4 01:24:54 75.464486 0.029660 LBFGSLineSearch: 5 01:24:55 75.464459 0.020092 LBFGSLineSearch: 6 01:24:55 75.464431 0.022325 LBFGSLineSearch: 7 01:24:55 75.464403 0.000032 LBFGSLineSearch: 8 01:24:56 75.464403 0.000000 Minimization converged after 8 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:07 85.227662 1.952652 LBFGSLineSearch: 1 01:25:07 85.111060 0.929058 LBFGSLineSearch: 2 01:25:08 85.082644 0.177049 LBFGSLineSearch: 3 01:25:09 85.081900 0.080872 LBFGSLineSearch: 4 01:25:09 85.081692 0.027699 LBFGSLineSearch: 5 01:25:10 85.081667 0.018631 LBFGSLineSearch: 6 01:25:10 85.081646 0.019380 LBFGSLineSearch: 7 01:25:10 85.081624 0.000088 LBFGSLineSearch: 8 01:25:11 85.081624 0.000001 Minimization converged after 8 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:22 95.719128 2.127501 LBFGSLineSearch: 1 01:25:23 95.584152 0.936659 LBFGSLineSearch: 2 01:25:24 95.557207 0.204576 LBFGSLineSearch: 3 01:25:25 95.556448 0.109752 LBFGSLineSearch: 4 01:25:25 95.556174 0.024669 LBFGSLineSearch: 5 01:25:26 95.556154 0.017190 LBFGSLineSearch: 6 01:25:26 95.556139 0.015504 LBFGSLineSearch: 7 01:25:26 95.556122 0.000951 LBFGSLineSearch: 8 01:25:26 95.556122 0.000368 LBFGSLineSearch: 9 01:25:26 95.556122 0.000000 Minimization converged after 9 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:32 107.137677 2.316311 LBFGSLineSearch: 1 01:25:33 106.982033 0.932116 LBFGSLineSearch: 2 01:25:34 106.957180 0.236754 LBFGSLineSearch: 3 01:25:36 106.956191 0.057597 LBFGSLineSearch: 4 01:25:37 106.956033 0.020471 LBFGSLineSearch: 5 01:25:38 106.956018 0.013620 LBFGSLineSearch: 6 01:25:40 106.956007 0.012857 LBFGSLineSearch: 7 01:25:41 106.955998 0.000034 LBFGSLineSearch: 8 01:25:43 106.955998 0.000000 Minimization converged after 8 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:52 119.556226 2.520045 LBFGSLineSearch: 1 01:25:53 119.377488 0.912576 LBFGSLineSearch: 2 01:25:53 119.355341 0.273964 LBFGSLineSearch: 3 01:25:53 119.354183 0.061380 LBFGSLineSearch: 4 01:25:54 119.354043 0.015795 LBFGSLineSearch: 5 01:25:54 119.354034 0.010615 LBFGSLineSearch: 6 01:25:56 119.354028 0.009468 LBFGSLineSearch: 7 01:25:57 119.354023 0.000079 LBFGSLineSearch: 8 01:25:57 119.354023 0.000000 Minimization converged after 8 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:05 133.052630 2.739722 LBFGSLineSearch: 1 01:26:05 132.848280 0.874725 LBFGSLineSearch: 2 01:26:05 132.829397 0.316608 LBFGSLineSearch: 3 01:26:05 132.828030 0.065567 LBFGSLineSearch: 4 01:26:06 132.827906 0.010780 LBFGSLineSearch: 5 01:26:06 132.827902 0.006929 LBFGSLineSearch: 6 01:26:06 132.827900 0.005720 LBFGSLineSearch: 7 01:26:07 132.827898 0.000085 LBFGSLineSearch: 8 01:26:07 132.827898 0.000000 Minimization converged after 8 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:17 147.709955 2.976412 LBFGSLineSearch: 1 01:26:17 147.477445 0.814729 LBFGSLineSearch: 2 01:26:18 147.462255 0.365105 LBFGSLineSearch: 3 01:26:18 147.460639 0.069377 LBFGSLineSearch: 4 01:26:19 147.460518 0.005956 LBFGSLineSearch: 5 01:26:20 147.460517 0.002357 LBFGSLineSearch: 6 01:26:21 147.460517 0.001514 LBFGSLineSearch: 7 01:26:21 147.460516 0.000002 Minimization converged after 7 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:32 163.616751 3.231247 LBFGSLineSearch: 1 01:26:32 163.353588 0.728170 LBFGSLineSearch: 2 01:26:33 163.342295 0.419855 LBFGSLineSearch: 3 01:26:34 163.340394 0.075343 LBFGSLineSearch: 4 01:26:35 163.340254 0.004561 LBFGSLineSearch: 5 01:26:36 163.340253 0.002768 LBFGSLineSearch: 6 01:26:36 163.340252 0.003793 LBFGSLineSearch: 7 01:26:37 163.340252 0.000099 LBFGSLineSearch: 8 01:26:38 163.340252 0.000000 Minimization converged after 8 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:47 180.867346 3.505419 LBFGSLineSearch: 1 01:26:48 180.571212 0.609971 LBFGSLineSearch: 2 01:26:49 180.563666 0.481197 LBFGSLineSearch: 3 01:26:49 180.561445 0.102924 LBFGSLineSearch: 4 01:26:49 180.561252 0.011276 LBFGSLineSearch: 5 01:26:49 180.561248 0.007845 LBFGSLineSearch: 6 01:26:50 180.561244 0.011835 LBFGSLineSearch: 7 01:26:50 180.561241 0.000018 LBFGSLineSearch: 8 01:26:50 180.561241 0.000000 Minimization converged after 8 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:00 199.562144 3.800181 LBFGSLineSearch: 1 01:27:01 199.231098 0.451189 LBFGSLineSearch: 2 01:27:02 199.225376 0.320654 LBFGSLineSearch: 3 01:27:02 199.223829 0.023422 LBFGSLineSearch: 4 01:27:03 199.223813 0.019823 LBFGSLineSearch: 5 01:27:04 199.223792 0.000696 LBFGSLineSearch: 6 01:27:04 199.223792 0.000003 Minimization converged after 6 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:14 219.808499 4.116940 LBFGSLineSearch: 1 01:27:14 219.440880 0.500612 LBFGSLineSearch: 2 01:27:15 219.436096 0.324474 LBFGSLineSearch: 3 01:27:15 219.434619 0.026060 LBFGSLineSearch: 4 01:27:16 219.434563 0.012631 LBFGSLineSearch: 5 01:27:16 219.434554 0.000322 LBFGSLineSearch: 6 01:27:17 219.434554 0.000003 Minimization converged after 6 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:25 241.718743 4.456838 LBFGSLineSearch: 1 01:27:26 241.314210 0.557601 LBFGSLineSearch: 2 01:27:27 241.308238 0.367884 LBFGSLineSearch: 3 01:27:27 241.306522 0.046316 LBFGSLineSearch: 4 01:27:28 241.306453 0.039588 LBFGSLineSearch: 5 01:27:29 241.306402 0.000354 LBFGSLineSearch: 6 01:27:29 241.306402 0.000001 Minimization converged after 6 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:40 265.414124 4.821544 LBFGSLineSearch: 1 01:27:40 264.973185 0.709332 LBFGSLineSearch: 2 01:27:40 264.964828 0.794868 LBFGSLineSearch: 3 01:27:41 264.961008 0.186163 LBFGSLineSearch: 4 01:27:41 264.960057 0.044318 LBFGSLineSearch: 5 01:27:43 264.959996 0.033032 LBFGSLineSearch: 6 01:27:44 264.959933 0.031023 LBFGSLineSearch: 7 01:27:46 264.959890 0.000224 LBFGSLineSearch: 8 01:27:48 264.959890 0.000007 Minimization converged after 8 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:57 291.022600 5.212546 LBFGSLineSearch: 1 01:27:57 290.547408 1.130622 LBFGSLineSearch: 2 01:27:57 290.528607 0.889123 LBFGSLineSearch: 3 01:27:57 290.524157 0.222716 LBFGSLineSearch: 4 01:27:57 290.522976 0.040725 LBFGSLineSearch: 5 01:27:58 290.522887 0.044772 LBFGSLineSearch: 6 01:27:59 290.522760 0.008603 LBFGSLineSearch: 7 01:28:01 290.522759 0.000828 LBFGSLineSearch: 8 01:28:03 290.522758 0.000001 Minimization converged after 8 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:12 318.679951 5.631439 LBFGSLineSearch: 1 01:28:13 318.174894 1.637112 LBFGSLineSearch: 2 01:28:15 318.137435 0.986992 LBFGSLineSearch: 3 01:28:17 318.132211 0.246574 LBFGSLineSearch: 4 01:28:18 318.130872 0.048707 LBFGSLineSearch: 5 01:28:19 318.130781 0.049638 LBFGSLineSearch: 6 01:28:19 318.130646 0.042438 LBFGSLineSearch: 7 01:28:19 318.130576 0.002099 LBFGSLineSearch: 8 01:28:20 318.130576 0.000184 LBFGSLineSearch: 9 01:28:20 318.130576 0.000000 Minimization converged after 9 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:29 348.530243 6.079933 LBFGSLineSearch: 1 01:28:29 348.002622 2.241789 LBFGSLineSearch: 2 01:28:30 347.935094 1.086762 LBFGSLineSearch: 3 01:28:30 347.929035 0.262698 LBFGSLineSearch: 4 01:28:31 347.927549 0.070544 LBFGSLineSearch: 5 01:28:31 347.927397 0.058823 LBFGSLineSearch: 6 01:28:31 347.927229 0.054349 LBFGSLineSearch: 7 01:28:32 347.927125 0.003616 LBFGSLineSearch: 8 01:28:33 347.927125 0.000285 LBFGSLineSearch: 9 01:28:33 347.927125 0.000001 Minimization converged after 9 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:44 380.726179 6.559811 LBFGSLineSearch: 1 01:28:46 380.187113 2.959264 LBFGSLineSearch: 2 01:28:48 380.073964 1.184595 LBFGSLineSearch: 3 01:28:50 380.067082 0.275941 LBFGSLineSearch: 4 01:28:50 380.065452 0.106917 LBFGSLineSearch: 5 01:28:50 380.065171 0.066487 LBFGSLineSearch: 6 01:28:51 380.064945 0.055464 LBFGSLineSearch: 7 01:28:52 380.064834 0.026908 LBFGSLineSearch: 8 01:28:52 380.064806 0.000402 LBFGSLineSearch: 9 01:28:53 380.064806 0.000012 LBFGSLineSearch: 10 01:28:54 380.064806 0.000000 Minimization converged after 10 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:04 415.429511 7.072941 LBFGSLineSearch: 1 01:29:05 414.713505 0.651331 LBFGSLineSearch: 2 01:29:05 414.707384 0.482360 LBFGSLineSearch: 3 01:29:05 414.705845 0.078228 LBFGSLineSearch: 4 01:29:06 414.705228 0.076226 LBFGSLineSearch: 5 01:29:07 414.705015 0.008441 LBFGSLineSearch: 6 01:29:07 414.705013 0.000254 LBFGSLineSearch: 7 01:29:08 414.705013 0.000082 LBFGSLineSearch: 8 01:29:09 414.705013 0.000000 Minimization converged after 8 steps. Pressure: 3250.9973544308687 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:19 452.811314 7.621260 LBFGSLineSearch: 1 01:29:19 452.027159 0.660022 LBFGSLineSearch: 2 01:29:20 452.021028 0.490227 LBFGSLineSearch: 3 01:29:21 452.019601 0.083470 LBFGSLineSearch: 4 01:29:23 452.018558 0.120984 LBFGSLineSearch: 5 01:29:23 452.018360 0.020815 LBFGSLineSearch: 6 01:29:24 452.018352 0.000461 LBFGSLineSearch: 7 01:29:24 452.018352 0.000116 LBFGSLineSearch: 8 01:29:25 452.018352 0.000002 Minimization converged after 8 steps. Pressure: 3649.1211495028265 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:33 493.051995 8.206730 LBFGSLineSearch: 1 01:29:33 492.194112 0.659895 LBFGSLineSearch: 2 01:29:34 492.188053 0.484075 LBFGSLineSearch: 3 01:29:34 492.186810 0.088855 LBFGSLineSearch: 4 01:29:35 492.185056 0.239055 LBFGSLineSearch: 5 01:29:35 492.183712 0.109163 LBFGSLineSearch: 6 01:29:36 488.077221 5.787176 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 6 steps. Final forces: [[-1.41702961e-28 1.41702961e-28 6.53140344e-29] [-2.62608613e+00 -5.73020368e+00 -9.80855538e-16] [ 2.62608613e+00 5.73020368e+00 7.58810933e-16] [ 5.73020368e+00 -2.62608613e+00 5.24400094e-16] [-5.73020368e+00 2.62608613e+00 -6.35422397e-16]] Final stress: [-2.21590819e+01 -2.21590819e+01 -2.41197494e+01 5.94936604e-16 -6.39875802e-15 -9.89423465e-14] Pressure: 4095.9999999999973 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:47 531.814771 10.682366 Failed to get energy or crystal structure at pressure 4095.9999999999973 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:48 -23.093392 0.000720 LBFGSLineSearch: 1 01:29:49 -23.093392 0.000306 LBFGSLineSearch: 2 01:29:50 -23.093392 0.000121 LBFGSLineSearch: 3 01:29:51 -23.093392 0.000049 LBFGSLineSearch: 4 01:29:52 -23.093392 0.000005 Minimization converged after 4 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:00 -23.277831 0.036893 LBFGSLineSearch: 1 01:30:00 -23.278032 0.024869 LBFGSLineSearch: 2 01:30:00 -23.278107 0.018367 LBFGSLineSearch: 3 01:30:00 -23.278137 0.011260 LBFGSLineSearch: 4 01:30:00 -23.278153 0.007767 LBFGSLineSearch: 5 01:30:01 -23.278163 0.011290 LBFGSLineSearch: 6 01:30:01 -23.278189 0.007327 LBFGSLineSearch: 7 01:30:01 -23.278196 0.004932 LBFGSLineSearch: 8 01:30:01 -23.278198 0.003364 LBFGSLineSearch: 9 01:30:02 -23.278214 0.003818 LBFGSLineSearch: 10 01:30:02 -23.278219 0.001364 LBFGSLineSearch: 11 01:30:02 -23.278220 0.000002 Minimization converged after 11 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:12 -23.463440 0.037046 LBFGSLineSearch: 1 01:30:13 -23.463644 0.025210 LBFGSLineSearch: 2 01:30:13 -23.463721 0.018789 LBFGSLineSearch: 3 01:30:14 -23.463753 0.011647 LBFGSLineSearch: 4 01:30:14 -23.463770 0.007904 LBFGSLineSearch: 5 01:30:14 -23.463780 0.011300 LBFGSLineSearch: 6 01:30:15 -23.463807 0.007577 LBFGSLineSearch: 7 01:30:15 -23.463815 0.005128 LBFGSLineSearch: 8 01:30:15 -23.463817 0.003491 LBFGSLineSearch: 9 01:30:16 -23.463833 0.003983 LBFGSLineSearch: 10 01:30:16 -23.463839 0.001574 LBFGSLineSearch: 11 01:30:16 -23.463840 0.000002 Minimization converged after 11 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:26 -23.649864 0.037207 LBFGSLineSearch: 1 01:30:27 -23.650070 0.025563 LBFGSLineSearch: 2 01:30:27 -23.650151 0.019229 LBFGSLineSearch: 3 01:30:27 -23.650185 0.012055 LBFGSLineSearch: 4 01:30:28 -23.650203 0.008051 LBFGSLineSearch: 5 01:30:28 -23.650212 0.011306 LBFGSLineSearch: 6 01:30:29 -23.650240 0.007841 LBFGSLineSearch: 7 01:30:30 -23.650249 0.005342 LBFGSLineSearch: 8 01:30:32 -23.650251 0.003632 LBFGSLineSearch: 9 01:30:32 -23.650268 0.004116 LBFGSLineSearch: 10 01:30:33 -23.650275 0.001794 LBFGSLineSearch: 11 01:30:36 -23.650276 0.000003 Minimization converged after 11 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:48 -23.837129 0.037374 LBFGSLineSearch: 1 01:30:49 -23.837338 0.025924 LBFGSLineSearch: 2 01:30:50 -23.837423 0.019691 LBFGSLineSearch: 3 01:30:51 -23.837458 0.012486 LBFGSLineSearch: 4 01:30:52 -23.837478 0.008203 LBFGSLineSearch: 5 01:30:53 -23.837487 0.011306 LBFGSLineSearch: 6 01:30:55 -23.837515 0.008115 LBFGSLineSearch: 7 01:30:56 -23.837526 0.005577 LBFGSLineSearch: 8 01:30:57 -23.837527 0.004170 LBFGSLineSearch: 9 01:31:00 -23.837531 0.005032 LBFGSLineSearch: 10 01:31:00 -23.837555 0.001019 LBFGSLineSearch: 11 01:31:01 -23.837555 0.000132 LBFGSLineSearch: 12 01:31:01 -23.837555 0.000000 Minimization converged after 12 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:09 -24.025264 0.037542 LBFGSLineSearch: 1 01:31:09 -24.025476 0.026968 LBFGSLineSearch: 2 01:31:11 -24.025571 0.019820 LBFGSLineSearch: 3 01:31:12 -24.025612 0.014833 LBFGSLineSearch: 4 01:31:14 -24.025637 0.012705 LBFGSLineSearch: 5 01:31:16 -24.025655 0.016635 LBFGSLineSearch: 6 01:31:19 -24.028073 0.364384 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 6 steps. Final forces: [[ 9.41661863e-31 -9.41661863e-31 -7.35967848e-31] [-6.88526182e-02 -5.87667574e-02 5.74763816e-18] [ 6.88526182e-02 5.87667574e-02 -2.27819121e-18] [ 5.87667574e-02 -6.88526182e-02 -4.00882899e-18] [-5.87667574e-02 6.88526182e-02 -2.06270317e-18]] Final stress: [ 7.12622621e-03 7.12622621e-03 -1.45099472e-02 -3.42380429e-18 1.49524620e-18 -9.40881909e-19] Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:30 -24.216883 0.402146 LBFGSLineSearch: 1 01:31:32 -25.012317 0.656224 LBFGSLineSearch: 2 01:31:32 -25.045843 0.804357 LBFGSLineSearch: 3 01:31:33 -25.065246 0.773270 LBFGSLineSearch: 4 01:31:34 -25.072881 0.317415 LBFGSLineSearch: 5 01:31:35 -25.077781 0.301891 LBFGSLineSearch: 6 01:31:35 -25.078325 0.511208 LBFGSLineSearch: 7 01:31:36 -25.079919 0.139190 LBFGSLineSearch: 8 01:31:38 -25.082610 0.349585 LBFGSLineSearch: 9 01:31:39 -25.083257 0.084641 LBFGSLineSearch: 10 01:31:39 -25.083295 0.004168 LBFGSLineSearch: 11 01:31:40 -25.083305 0.043577 LBFGSLineSearch: 12 01:31:40 -25.083308 0.011562 LBFGSLineSearch: 13 01:31:42 -25.083308 0.000013 LBFGSLineSearch: 14 01:31:42 -25.083308 0.000000 Minimization converged after 14 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:52 -25.277352 0.038809 LBFGSLineSearch: 1 01:31:53 -25.277357 0.044890 LBFGSLineSearch: 2 01:31:54 -25.277577 0.017989 LBFGSLineSearch: 3 01:31:54 -25.277597 0.006025 LBFGSLineSearch: 4 01:31:54 -25.277602 0.003874 LBFGSLineSearch: 5 01:31:54 -25.277605 0.004196 LBFGSLineSearch: 6 01:31:55 -25.277609 0.000591 LBFGSLineSearch: 7 01:31:55 -25.277610 0.000010 Minimization converged after 7 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:05 -25.472170 0.038911 LBFGSLineSearch: 1 01:32:06 -25.472175 0.045011 LBFGSLineSearch: 2 01:32:07 -25.472397 0.018288 LBFGSLineSearch: 3 01:32:08 -25.472420 0.005970 LBFGSLineSearch: 4 01:32:12 -25.472425 0.003832 LBFGSLineSearch: 5 01:32:15 -25.472428 0.004183 LBFGSLineSearch: 6 01:32:16 -25.472432 0.000547 LBFGSLineSearch: 7 01:32:17 -25.472432 0.000009 Minimization converged after 7 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:25 -25.667517 0.039016 LBFGSLineSearch: 1 01:32:28 -25.667522 0.045123 LBFGSLineSearch: 2 01:32:30 -25.667748 0.018601 LBFGSLineSearch: 3 01:32:33 -25.667772 0.005914 LBFGSLineSearch: 4 01:32:35 -25.667777 0.003793 LBFGSLineSearch: 5 01:32:36 -25.667780 0.004170 LBFGSLineSearch: 6 01:32:38 -25.667784 0.000498 LBFGSLineSearch: 7 01:32:38 -25.667784 0.000008 Minimization converged after 7 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:49 -25.863404 0.039123 LBFGSLineSearch: 1 01:32:49 -25.863409 0.045237 LBFGSLineSearch: 2 01:32:49 -25.863637 0.018922 LBFGSLineSearch: 3 01:32:49 -25.863663 0.005855 LBFGSLineSearch: 4 01:32:50 -25.863668 0.003758 LBFGSLineSearch: 5 01:32:50 -25.863670 0.004154 LBFGSLineSearch: 6 01:32:50 -25.863674 0.000442 LBFGSLineSearch: 7 01:32:51 -25.863675 0.000007 Minimization converged after 7 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:00 -26.059838 0.039232 LBFGSLineSearch: 1 01:33:00 -26.059843 0.045352 LBFGSLineSearch: 2 01:33:01 -26.060075 0.019251 LBFGSLineSearch: 3 01:33:01 -26.060102 0.005794 LBFGSLineSearch: 4 01:33:02 -26.060107 0.003726 LBFGSLineSearch: 5 01:33:03 -26.060110 0.004137 LBFGSLineSearch: 6 01:33:03 -26.060114 0.000379 LBFGSLineSearch: 7 01:33:04 -26.060114 0.000006 Minimization converged after 7 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:13 -26.256831 0.039342 LBFGSLineSearch: 1 01:33:15 -26.256836 0.043088 LBFGSLineSearch: 2 01:33:17 -26.257070 0.029137 LBFGSLineSearch: 3 01:33:19 -26.257100 0.005718 LBFGSLineSearch: 4 01:33:21 -26.257105 0.004806 LBFGSLineSearch: 5 01:33:23 -26.257108 0.004291 LBFGSLineSearch: 6 01:33:25 -26.257112 0.000316 LBFGSLineSearch: 7 01:33:26 -26.257112 0.000005 Minimization converged after 7 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:36 -26.454393 0.039455 LBFGSLineSearch: 1 01:33:38 -26.454398 0.037811 LBFGSLineSearch: 2 01:33:39 -26.454635 0.051140 LBFGSLineSearch: 3 01:33:40 -26.454667 0.005588 LBFGSLineSearch: 4 01:33:40 -26.454672 0.008727 LBFGSLineSearch: 5 01:33:40 -26.454675 0.004758 LBFGSLineSearch: 6 01:33:41 -26.454679 0.000249 LBFGSLineSearch: 7 01:33:43 -26.454679 0.000003 Minimization converged after 7 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:56 -26.652535 0.039571 LBFGSLineSearch: 1 01:33:58 -26.652540 0.033952 LBFGSLineSearch: 2 01:34:00 -26.652780 0.067500 LBFGSLineSearch: 3 01:34:03 -26.652815 0.005399 LBFGSLineSearch: 4 01:34:04 -26.652820 0.013056 LBFGSLineSearch: 5 01:34:04 -26.652823 0.005262 LBFGSLineSearch: 6 01:34:06 -26.652827 0.000295 LBFGSLineSearch: 7 01:34:06 -26.652827 0.000007 Minimization converged after 7 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:14 -26.851270 0.039687 LBFGSLineSearch: 1 01:34:15 -26.851275 0.031269 LBFGSLineSearch: 2 01:34:17 -26.851517 0.079189 LBFGSLineSearch: 3 01:34:18 -26.851556 0.006442 LBFGSLineSearch: 4 01:34:19 -26.851561 0.017269 LBFGSLineSearch: 5 01:34:19 -26.851564 0.005661 LBFGSLineSearch: 6 01:34:21 -26.851568 0.001012 LBFGSLineSearch: 7 01:34:23 -26.851568 0.000024 LBFGSLineSearch: 8 01:34:24 -26.851568 0.000000 Minimization converged after 8 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:37 -27.050610 0.039808 LBFGSLineSearch: 1 01:34:38 -27.050615 0.029568 LBFGSLineSearch: 2 01:34:39 -27.050860 0.086916 LBFGSLineSearch: 3 01:34:40 -27.050903 0.007418 LBFGSLineSearch: 4 01:34:41 -27.050908 0.020612 LBFGSLineSearch: 5 01:34:41 -27.050911 0.005877 LBFGSLineSearch: 6 01:34:42 -27.050915 0.001793 LBFGSLineSearch: 7 01:34:42 -27.050915 0.000051 LBFGSLineSearch: 8 01:34:43 -27.050915 0.000000 Minimization converged after 8 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:52 -27.250569 0.039931 LBFGSLineSearch: 1 01:34:53 -27.250574 0.028788 LBFGSLineSearch: 2 01:34:53 -27.250823 0.090990 LBFGSLineSearch: 3 01:34:54 -27.250870 0.007978 LBFGSLineSearch: 4 01:34:57 -27.250875 0.022635 LBFGSLineSearch: 5 01:35:01 -27.250878 0.005950 LBFGSLineSearch: 6 01:35:05 -27.250882 0.002309 LBFGSLineSearch: 7 01:35:07 -27.250882 0.000073 LBFGSLineSearch: 8 01:35:11 -27.250882 0.000000 Minimization converged after 8 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:20 -27.451163 0.040056 LBFGSLineSearch: 1 01:35:23 -27.451168 0.028886 LBFGSLineSearch: 2 01:35:25 -27.451421 0.091552 LBFGSLineSearch: 3 01:35:26 -27.451471 0.007940 LBFGSLineSearch: 4 01:35:27 -27.451475 0.023162 LBFGSLineSearch: 5 01:35:27 -27.451479 0.005945 LBFGSLineSearch: 6 01:35:28 -27.451483 0.002380 LBFGSLineSearch: 7 01:35:29 -27.451483 0.000078 LBFGSLineSearch: 8 01:35:30 -27.451483 0.000000 Minimization converged after 8 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:39 -27.652406 0.040185 LBFGSLineSearch: 1 01:35:40 -27.652411 0.029896 LBFGSLineSearch: 2 01:35:41 -27.652670 0.088230 LBFGSLineSearch: 3 01:35:44 -27.652735 0.006568 LBFGSLineSearch: 4 01:35:45 -27.652741 0.008519 LBFGSLineSearch: 5 01:35:45 -27.652763 0.016735 LBFGSLineSearch: 6 01:35:46 -27.660908 1.025142 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 6 steps. Final forces: [[-1.23229526e-28 1.23229526e-28 -9.70532025e-29] [ 1.55987074e-01 -1.49443913e-01 6.91614764e-19] [-1.55987074e-01 1.49443913e-01 -7.63050867e-18] [ 1.49443913e-01 1.55987074e-01 3.59551983e-18] [-1.49443913e-01 -1.55987074e-01 -3.88844488e-19]] Final stress: [ 1.90801477e-02 1.90801477e-02 -1.93791304e-02 -1.13910895e-17 3.18119948e-18 7.11490893e-18] Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:58 -27.864231 1.065806 LBFGSLineSearch: 1 01:35:59 -27.872026 0.541202 LBFGSLineSearch: 2 01:36:05 -28.132115 0.197691 LBFGSLineSearch: 3 01:36:07 -28.132199 0.164298 LBFGSLineSearch: 4 01:36:08 -28.137387 0.188514 LBFGSLineSearch: 5 01:36:09 -28.145455 0.145752 LBFGSLineSearch: 6 01:36:11 -28.146435 0.093901 LBFGSLineSearch: 7 01:36:13 -28.146500 0.209620 LBFGSLineSearch: 8 01:36:16 -28.147231 0.106883 LBFGSLineSearch: 9 01:36:16 -28.148702 0.020336 LBFGSLineSearch: 10 01:36:16 -28.148704 0.000481 LBFGSLineSearch: 11 01:36:17 -28.148704 0.000067 LBFGSLineSearch: 12 01:36:17 -28.148704 0.000000 Minimization converged after 12 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:26 -28.357865 0.041832 LBFGSLineSearch: 1 01:36:29 -28.357869 0.046297 LBFGSLineSearch: 2 01:36:32 -28.357874 0.025864 LBFGSLineSearch: 3 01:36:32 -28.357950 0.102630 LBFGSLineSearch: 4 01:36:33 -28.357964 0.022787 LBFGSLineSearch: 5 01:36:33 -28.357972 0.019290 LBFGSLineSearch: 6 01:36:33 -28.357976 0.023249 LBFGSLineSearch: 7 01:36:34 -28.357977 0.007499 LBFGSLineSearch: 8 01:36:34 -28.357977 0.000785 LBFGSLineSearch: 9 01:36:34 -28.357977 0.000026 LBFGSLineSearch: 10 01:36:34 -28.357977 0.000000 Minimization converged after 10 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:45 -28.567362 0.041877 LBFGSLineSearch: 1 01:36:46 -28.567366 0.057547 LBFGSLineSearch: 2 01:36:46 -28.567372 0.026512 LBFGSLineSearch: 3 01:36:46 -28.567435 0.139400 LBFGSLineSearch: 4 01:36:47 -28.567459 0.048332 LBFGSLineSearch: 5 01:36:47 -28.567469 0.009693 LBFGSLineSearch: 6 01:36:47 -28.567473 0.021667 LBFGSLineSearch: 7 01:36:47 -28.567475 0.011076 LBFGSLineSearch: 8 01:36:48 -28.567475 0.002116 LBFGSLineSearch: 9 01:36:48 -28.567475 0.000073 LBFGSLineSearch: 10 01:36:48 -28.567475 0.000005 Minimization converged after 10 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:57 -28.777087 0.041927 LBFGSLineSearch: 1 01:36:59 -28.777092 0.031578 LBFGSLineSearch: 2 01:37:02 -28.777097 0.025660 LBFGSLineSearch: 3 01:37:03 -28.777181 0.010285 LBFGSLineSearch: 4 01:37:03 -28.777202 0.004333 LBFGSLineSearch: 5 01:37:04 -28.777202 0.000002 Minimization converged after 5 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:14 -28.987043 0.041970 LBFGSLineSearch: 1 01:37:14 -28.987047 0.035805 LBFGSLineSearch: 2 01:37:16 -28.987053 0.026471 LBFGSLineSearch: 3 01:37:16 -28.987136 0.054681 LBFGSLineSearch: 4 01:37:17 -28.987150 0.044181 LBFGSLineSearch: 5 01:37:18 -28.987158 0.019575 LBFGSLineSearch: 6 01:37:20 -28.987158 0.002871 LBFGSLineSearch: 7 01:37:21 -28.987158 0.000607 LBFGSLineSearch: 8 01:37:23 -28.987158 0.000002 Minimization converged after 8 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:34 -29.197231 0.042014 LBFGSLineSearch: 1 01:37:35 -29.197237 0.019711 LBFGSLineSearch: 2 01:37:37 -29.197258 0.045216 LBFGSLineSearch: 3 01:37:41 -29.197326 0.020716 LBFGSLineSearch: 4 01:37:44 -29.197347 0.008136 LBFGSLineSearch: 5 01:37:46 -29.197348 0.002683 LBFGSLineSearch: 6 01:37:47 -29.197348 0.000948 LBFGSLineSearch: 7 01:37:48 -29.197348 0.000893 LBFGSLineSearch: 8 01:37:48 -29.197348 0.000160 LBFGSLineSearch: 9 01:37:49 -29.197348 0.000033 LBFGSLineSearch: 10 01:37:49 -29.197348 0.000007 Minimization converged after 10 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:00 -29.407655 0.042068 LBFGSLineSearch: 1 01:38:00 -29.407668 0.032932 LBFGSLineSearch: 2 01:38:01 -29.407756 0.037525 LBFGSLineSearch: 3 01:38:01 -29.407840 0.069501 LBFGSLineSearch: 4 01:38:02 -29.407967 0.017505 LBFGSLineSearch: 5 01:38:04 -29.408035 0.071275 LBFGSLineSearch: 6 01:38:06 -29.408134 0.004135 LBFGSLineSearch: 7 01:38:06 -29.408134 0.000055 LBFGSLineSearch: 8 01:38:07 -29.408134 0.000000 Minimization converged after 8 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:17 -29.619627 0.042299 LBFGSLineSearch: 1 01:38:18 -29.619643 0.037441 LBFGSLineSearch: 2 01:38:19 -29.619774 0.026323 LBFGSLineSearch: 3 01:38:21 -29.620084 0.017189 LBFGSLineSearch: 4 01:38:21 -29.620338 0.075334 LBFGSLineSearch: 5 01:38:22 -29.620382 0.010675 LBFGSLineSearch: 6 01:38:23 -29.620383 0.000118 LBFGSLineSearch: 7 01:38:23 -29.620383 0.000001 Minimization converged after 7 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:34 -29.833393 0.042603 LBFGSLineSearch: 1 01:38:34 -29.833408 0.037692 LBFGSLineSearch: 2 01:38:34 -29.833540 0.026351 LBFGSLineSearch: 3 01:38:35 -29.833861 0.017066 LBFGSLineSearch: 4 01:38:35 -29.834116 0.079651 LBFGSLineSearch: 5 01:38:35 -29.834164 0.012188 LBFGSLineSearch: 6 01:38:35 -29.834165 0.000142 LBFGSLineSearch: 7 01:38:36 -29.834165 0.000002 Minimization converged after 7 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:44 -30.048725 0.042914 LBFGSLineSearch: 1 01:38:45 -30.048740 0.037945 LBFGSLineSearch: 2 01:38:47 -30.048874 0.026355 LBFGSLineSearch: 3 01:38:48 -30.049203 0.016853 LBFGSLineSearch: 4 01:38:49 -30.049458 0.083892 LBFGSLineSearch: 5 01:38:49 -30.049511 0.014126 LBFGSLineSearch: 6 01:38:50 -30.049512 0.000177 LBFGSLineSearch: 7 01:38:50 -30.049512 0.000040 LBFGSLineSearch: 8 01:38:50 -30.049512 0.000000 Minimization converged after 8 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:04 -30.265651 0.043228 LBFGSLineSearch: 1 01:39:04 -30.265666 0.038200 LBFGSLineSearch: 2 01:39:05 -30.265801 0.026345 LBFGSLineSearch: 3 01:39:05 -30.266139 0.016586 LBFGSLineSearch: 4 01:39:06 -30.266391 0.088374 LBFGSLineSearch: 5 01:39:07 -30.266451 0.016733 LBFGSLineSearch: 6 01:39:07 -30.266453 0.000231 LBFGSLineSearch: 7 01:39:07 -30.266453 0.000004 Minimization converged after 7 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:17 -30.484201 0.043553 LBFGSLineSearch: 1 01:39:19 -30.484216 0.038453 LBFGSLineSearch: 2 01:39:20 -30.484351 0.026330 LBFGSLineSearch: 3 01:39:20 -30.484699 0.016296 LBFGSLineSearch: 4 01:39:21 -30.484947 0.093247 LBFGSLineSearch: 5 01:39:21 -30.485017 0.020271 LBFGSLineSearch: 6 01:39:22 -30.485020 0.000320 LBFGSLineSearch: 7 01:39:23 -30.485020 0.000006 Minimization converged after 7 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:32 -30.704414 0.043885 LBFGSLineSearch: 1 01:39:33 -30.704429 0.038707 LBFGSLineSearch: 2 01:39:33 -30.704565 0.026317 LBFGSLineSearch: 3 01:39:34 -30.704923 0.016003 LBFGSLineSearch: 4 01:39:34 -30.705167 0.098702 LBFGSLineSearch: 5 01:39:35 -30.705251 0.025266 LBFGSLineSearch: 6 01:39:35 -30.705257 0.000490 LBFGSLineSearch: 7 01:39:36 -30.705257 0.000011 LBFGSLineSearch: 8 01:39:36 -30.705257 0.000000 Minimization converged after 8 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:47 -30.926347 0.044218 LBFGSLineSearch: 1 01:39:51 -30.926361 0.038968 LBFGSLineSearch: 2 01:39:52 -30.926499 0.026311 LBFGSLineSearch: 3 01:39:52 -30.926869 0.015722 LBFGSLineSearch: 4 01:39:53 -30.927108 0.104676 LBFGSLineSearch: 5 01:39:53 -30.927212 0.032436 LBFGSLineSearch: 6 01:39:54 -30.927223 0.000857 LBFGSLineSearch: 7 01:39:54 -30.927223 0.000020 LBFGSLineSearch: 8 01:39:55 -30.927223 0.000000 Minimization converged after 8 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:04 -31.150081 0.044572 LBFGSLineSearch: 1 01:40:04 -31.150095 0.034548 LBFGSLineSearch: 2 01:40:06 -31.150233 0.025512 LBFGSLineSearch: 3 01:40:10 -31.150553 0.092026 LBFGSLineSearch: 4 01:40:10 -31.150624 0.027436 LBFGSLineSearch: 5 01:40:11 -31.150645 0.044170 LBFGSLineSearch: 6 01:40:12 -31.150943 0.013768 LBFGSLineSearch: 7 01:40:13 -31.151006 0.005236 LBFGSLineSearch: 8 01:40:14 -31.151007 0.000153 LBFGSLineSearch: 9 01:40:14 -31.151007 0.000012 LBFGSLineSearch: 10 01:40:15 -31.151007 0.000000 Minimization converged after 10 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:26 -31.375738 0.044946 LBFGSLineSearch: 1 01:40:27 -31.375752 0.037526 LBFGSLineSearch: 2 01:40:29 -31.375893 0.024073 LBFGSLineSearch: 3 01:40:31 -31.376283 0.045351 LBFGSLineSearch: 4 01:40:32 -31.376306 0.017906 LBFGSLineSearch: 5 01:40:32 -31.376342 0.060064 LBFGSLineSearch: 6 01:40:33 -31.376589 0.048025 LBFGSLineSearch: 7 01:40:33 -31.376719 0.026441 LBFGSLineSearch: 8 01:40:33 -31.376724 0.014356 LBFGSLineSearch: 9 01:40:34 -31.376739 0.006339 LBFGSLineSearch: 10 01:40:35 -31.376743 0.000276 LBFGSLineSearch: 11 01:40:36 -31.376743 0.000010 LBFGSLineSearch: 12 01:40:37 -31.376743 0.000000 Minimization converged after 12 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:46 -31.603519 0.045355 LBFGSLineSearch: 1 01:40:47 -31.603540 0.032040 LBFGSLineSearch: 2 01:40:47 -31.603677 0.031065 LBFGSLineSearch: 3 01:40:47 -31.603841 0.110159 LBFGSLineSearch: 4 01:40:48 -31.604046 0.020196 LBFGSLineSearch: 5 01:40:49 -31.604119 0.014518 LBFGSLineSearch: 6 01:40:49 -31.604157 0.030310 LBFGSLineSearch: 7 01:40:50 -31.604394 0.061102 LBFGSLineSearch: 8 01:40:51 -31.604651 0.008957 LBFGSLineSearch: 9 01:40:52 -31.604661 0.006884 LBFGSLineSearch: 10 01:40:53 -31.604661 0.000403 LBFGSLineSearch: 11 01:40:54 -31.604661 0.000437 LBFGSLineSearch: 12 01:40:55 -31.604661 0.000517 LBFGSLineSearch: 13 01:40:56 -31.604662 0.000169 LBFGSLineSearch: 14 01:40:56 -31.604662 0.000001 Minimization converged after 14 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:04 -31.833929 0.045855 LBFGSLineSearch: 1 01:41:05 -31.834615 0.073717 LBFGSLineSearch: 2 01:41:05 -31.839035 0.058319 LBFGSLineSearch: 3 01:41:08 -31.844048 0.022840 LBFGSLineSearch: 4 01:41:08 -31.844060 0.011532 LBFGSLineSearch: 5 01:41:08 -31.844092 0.025082 LBFGSLineSearch: 6 01:41:09 -31.844486 0.017588 LBFGSLineSearch: 7 01:41:09 -31.844528 0.013079 LBFGSLineSearch: 8 01:41:10 -31.844562 0.026123 LBFGSLineSearch: 9 01:41:10 -31.844764 0.019916 LBFGSLineSearch: 10 01:41:11 -31.844799 0.005347 LBFGSLineSearch: 11 01:41:12 -31.844801 0.000528 LBFGSLineSearch: 12 01:41:15 -31.844801 0.000005 Minimization converged after 12 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:23 -32.090248 0.049092 LBFGSLineSearch: 1 01:41:24 -32.090603 0.027623 LBFGSLineSearch: 2 01:41:24 -32.090764 0.046513 LBFGSLineSearch: 3 01:41:24 -32.091176 0.203914 LBFGSLineSearch: 4 01:41:25 -32.093600 0.060179 LBFGSLineSearch: 5 01:41:26 -32.103125 0.304884 LBFGSLineSearch: 6 01:41:28 -32.103195 0.324516 LBFGSLineSearch: 7 01:41:28 -32.111859 0.383969 LBFGSLineSearch: 8 01:41:30 -32.113519 0.030035 LBFGSLineSearch: 9 01:41:31 -32.113541 0.009849 LBFGSLineSearch: 10 01:41:32 -32.113557 0.023363 LBFGSLineSearch: 11 01:41:33 -32.113666 0.001113 LBFGSLineSearch: 12 01:41:34 -32.113666 0.000042 LBFGSLineSearch: 13 01:41:35 -32.113666 0.000000 Minimization converged after 13 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:45 -32.384863 0.054240 LBFGSLineSearch: 1 01:41:46 -32.385058 0.060013 LBFGSLineSearch: 2 01:41:46 -32.385183 0.020187 LBFGSLineSearch: 3 01:41:47 -32.385287 0.022929 LBFGSLineSearch: 4 01:41:47 -32.385483 0.036220 LBFGSLineSearch: 5 01:41:48 -32.385580 0.011592 LBFGSLineSearch: 6 01:41:48 -32.385582 0.002023 LBFGSLineSearch: 7 01:41:49 -32.385583 0.000015 LBFGSLineSearch: 8 01:41:49 -32.385583 0.000000 Minimization converged after 8 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:57 -32.658197 0.054523 LBFGSLineSearch: 1 01:41:58 -32.658373 0.056642 LBFGSLineSearch: 2 01:41:58 -32.658490 0.020097 LBFGSLineSearch: 3 01:42:00 -32.658595 0.022583 LBFGSLineSearch: 4 01:42:01 -32.658784 0.047218 LBFGSLineSearch: 5 01:42:01 -32.658845 0.017606 LBFGSLineSearch: 6 01:42:02 -32.658859 0.000128 LBFGSLineSearch: 7 01:42:02 -32.658859 0.000015 LBFGSLineSearch: 8 01:42:02 -32.658859 0.000000 Minimization converged after 8 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:09 -32.932784 0.054785 LBFGSLineSearch: 1 01:42:09 -32.932945 0.054597 LBFGSLineSearch: 2 01:42:09 -32.933062 0.019679 LBFGSLineSearch: 3 01:42:09 -32.933215 0.067704 LBFGSLineSearch: 4 01:42:10 -32.933404 0.009785 LBFGSLineSearch: 5 01:42:10 -32.933407 0.001121 LBFGSLineSearch: 6 01:42:10 -32.933407 0.000013 LBFGSLineSearch: 7 01:42:11 -32.933407 0.000000 Minimization converged after 7 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:19 -33.208568 0.055032 LBFGSLineSearch: 1 01:42:20 -33.208719 0.053244 LBFGSLineSearch: 2 01:42:20 -33.208837 0.019951 LBFGSLineSearch: 3 01:42:20 -33.209013 0.063024 LBFGSLineSearch: 4 01:42:21 -33.209133 0.029092 LBFGSLineSearch: 5 01:42:21 -33.209165 0.000702 LBFGSLineSearch: 6 01:42:22 -33.209165 0.000014 LBFGSLineSearch: 7 01:42:22 -33.209165 0.000001 Minimization converged after 7 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:30 -33.485513 0.055270 LBFGSLineSearch: 1 01:42:33 -33.485656 0.052309 LBFGSLineSearch: 2 01:42:35 -33.485775 0.020475 LBFGSLineSearch: 3 01:42:36 -33.485918 0.042864 LBFGSLineSearch: 4 01:42:37 -33.486092 0.002641 LBFGSLineSearch: 5 01:42:38 -33.486092 0.000040 LBFGSLineSearch: 6 01:42:38 -33.486092 0.000001 Minimization converged after 6 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:47 -33.763593 0.055501 LBFGSLineSearch: 1 01:42:49 -33.763727 0.051651 LBFGSLineSearch: 2 01:42:49 -33.763849 0.021092 LBFGSLineSearch: 3 01:42:51 -33.763933 0.030062 LBFGSLineSearch: 4 01:42:54 -33.764126 0.030912 LBFGSLineSearch: 5 01:42:56 -33.764158 0.005731 LBFGSLineSearch: 6 01:42:58 -33.764159 0.000165 LBFGSLineSearch: 7 01:42:59 -33.764159 0.000000 Minimization converged after 7 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:08 -34.042789 0.055726 LBFGSLineSearch: 1 01:43:09 -34.042917 0.051183 LBFGSLineSearch: 2 01:43:09 -34.043041 0.021715 LBFGSLineSearch: 3 01:43:11 -34.043103 0.036024 LBFGSLineSearch: 4 01:43:14 -34.043346 0.007789 LBFGSLineSearch: 5 01:43:15 -34.043347 0.000156 LBFGSLineSearch: 6 01:43:17 -34.043347 0.000000 Minimization converged after 6 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:27 -34.323092 0.055949 LBFGSLineSearch: 1 01:43:28 -34.323190 0.038923 LBFGSLineSearch: 2 01:43:29 -34.323286 0.035868 LBFGSLineSearch: 3 01:43:31 -34.323347 0.026400 LBFGSLineSearch: 4 01:43:33 -34.323397 0.023871 LBFGSLineSearch: 5 01:43:33 -34.323601 0.064095 LBFGSLineSearch: 6 01:43:34 -34.323640 0.022039 LBFGSLineSearch: 7 01:43:34 -34.323646 0.000924 LBFGSLineSearch: 8 01:43:34 -34.323646 0.000127 LBFGSLineSearch: 9 01:43:34 -34.323646 0.000006 Minimization converged after 9 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:40 -34.604498 0.056176 LBFGSLineSearch: 1 01:43:41 -34.604595 0.038187 LBFGSLineSearch: 2 01:43:42 -34.604690 0.036542 LBFGSLineSearch: 3 01:43:43 -34.604754 0.024788 LBFGSLineSearch: 4 01:43:44 -34.604803 0.024416 LBFGSLineSearch: 5 01:43:45 -34.604965 0.045200 LBFGSLineSearch: 6 01:43:46 -34.605046 0.019332 LBFGSLineSearch: 7 01:43:47 -34.605050 0.004596 LBFGSLineSearch: 8 01:43:48 -34.605051 0.000219 LBFGSLineSearch: 9 01:43:49 -34.605051 0.000049 LBFGSLineSearch: 10 01:43:51 -34.605051 0.000000 Minimization converged after 10 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:59 -34.887008 0.056392 LBFGSLineSearch: 1 01:43:59 -34.887104 0.037479 LBFGSLineSearch: 2 01:43:59 -34.887199 0.037293 LBFGSLineSearch: 3 01:44:00 -34.887266 0.022888 LBFGSLineSearch: 4 01:44:00 -34.887314 0.025447 LBFGSLineSearch: 5 01:44:01 -34.887478 0.050711 LBFGSLineSearch: 6 01:44:01 -34.887558 0.018804 LBFGSLineSearch: 7 01:44:01 -34.887563 0.004195 LBFGSLineSearch: 8 01:44:01 -34.887563 0.000101 LBFGSLineSearch: 9 01:44:01 -34.887563 0.000005 Minimization converged after 9 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:09 -35.170630 0.056611 LBFGSLineSearch: 1 01:44:09 -35.170725 0.036795 LBFGSLineSearch: 2 01:44:10 -35.170848 0.065052 LBFGSLineSearch: 3 01:44:11 -35.170904 0.024271 LBFGSLineSearch: 4 01:44:11 -35.170977 0.047168 LBFGSLineSearch: 5 01:44:12 -35.171188 0.001299 LBFGSLineSearch: 6 01:44:12 -35.171188 0.000011 LBFGSLineSearch: 7 01:44:12 -35.171188 0.000000 Minimization converged after 7 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:19 -35.455374 0.056837 LBFGSLineSearch: 1 01:44:19 -35.455468 0.036131 LBFGSLineSearch: 2 01:44:19 -35.455593 0.066361 LBFGSLineSearch: 3 01:44:20 -35.455635 0.019119 LBFGSLineSearch: 4 01:44:20 -35.455675 0.022533 LBFGSLineSearch: 5 01:44:20 -35.455760 0.104880 LBFGSLineSearch: 6 01:44:21 -35.455932 0.014426 LBFGSLineSearch: 7 01:44:22 -35.455937 0.002373 LBFGSLineSearch: 8 01:44:23 -35.455937 0.000016 LBFGSLineSearch: 9 01:44:24 -35.455937 0.000000 Minimization converged after 9 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:33 -35.741253 0.057063 LBFGSLineSearch: 1 01:44:33 -35.741346 0.035483 LBFGSLineSearch: 2 01:44:34 -35.741475 0.067448 LBFGSLineSearch: 3 01:44:34 -35.741516 0.019413 LBFGSLineSearch: 4 01:44:35 -35.741563 0.055405 LBFGSLineSearch: 5 01:44:36 -35.741723 0.060062 LBFGSLineSearch: 6 01:44:37 -35.741819 0.014256 LBFGSLineSearch: 7 01:44:38 -35.741824 0.000402 LBFGSLineSearch: 8 01:44:39 -35.741824 0.000003 Minimization converged after 8 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:48 -36.028285 0.057295 LBFGSLineSearch: 1 01:44:48 -36.028377 0.034848 LBFGSLineSearch: 2 01:44:49 -36.028510 0.068307 LBFGSLineSearch: 3 01:44:50 -36.028551 0.019759 LBFGSLineSearch: 4 01:44:50 -36.028595 0.056780 LBFGSLineSearch: 5 01:44:50 -36.028767 0.060727 LBFGSLineSearch: 6 01:44:50 -36.028861 0.012952 LBFGSLineSearch: 7 01:44:51 -36.028865 0.000420 LBFGSLineSearch: 8 01:44:51 -36.028865 0.000002 Minimization converged after 8 steps. Pressure: -26.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:59 -36.316489 0.057527 LBFGSLineSearch: 1 01:44:59 -36.316581 0.034221 LBFGSLineSearch: 2 01:45:00 -36.316717 0.068936 LBFGSLineSearch: 3 01:45:00 -36.316758 0.020157 LBFGSLineSearch: 4 01:45:00 -36.316801 0.058002 LBFGSLineSearch: 5 01:45:01 -36.316989 0.059107 LBFGSLineSearch: 6 01:45:01 -36.317078 0.009339 LBFGSLineSearch: 7 01:45:01 -36.317079 0.000328 LBFGSLineSearch: 8 01:45:01 -36.317079 0.000001 Minimization converged after 8 steps. Pressure: -27.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:09 -36.605888 0.057763 LBFGSLineSearch: 1 01:45:10 -36.605978 0.033598 LBFGSLineSearch: 2 01:45:11 -36.606119 0.069342 LBFGSLineSearch: 3 01:45:12 -36.606159 0.020607 LBFGSLineSearch: 4 01:45:13 -36.606202 0.058538 LBFGSLineSearch: 5 01:45:14 -36.606406 0.054721 LBFGSLineSearch: 6 01:45:15 -36.606487 0.004934 LBFGSLineSearch: 7 01:45:16 -36.606488 0.000165 LBFGSLineSearch: 8 01:45:17 -36.606488 0.000001 Minimization converged after 8 steps. Pressure: -27.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:26 -36.896500 0.058003 LBFGSLineSearch: 1 01:45:27 -36.896590 0.032974 LBFGSLineSearch: 2 01:45:28 -36.896735 0.069524 LBFGSLineSearch: 3 01:45:29 -36.896774 0.021106 LBFGSLineSearch: 4 01:45:29 -36.896817 0.057324 LBFGSLineSearch: 5 01:45:30 -36.897037 0.046434 LBFGSLineSearch: 6 01:45:30 -36.897110 0.001906 LBFGSLineSearch: 7 01:45:31 -36.897110 0.000055 LBFGSLineSearch: 8 01:45:32 -36.897110 0.000000 Minimization converged after 8 steps. Pressure: -28.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:39 -37.188345 0.058247 LBFGSLineSearch: 1 01:45:39 -37.188434 0.032345 LBFGSLineSearch: 2 01:45:40 -37.188584 0.069492 LBFGSLineSearch: 3 01:45:40 -37.188621 0.021662 LBFGSLineSearch: 4 01:45:40 -37.188665 0.052724 LBFGSLineSearch: 5 01:45:41 -37.188963 0.015922 LBFGSLineSearch: 6 01:45:41 -37.188966 0.000167 LBFGSLineSearch: 7 01:45:41 -37.188966 0.000007 Minimization converged after 7 steps. Pressure: -28.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:48 -37.481445 0.058494 LBFGSLineSearch: 1 01:45:48 -37.481533 0.031707 LBFGSLineSearch: 2 01:45:48 -37.481688 0.069285 LBFGSLineSearch: 3 01:45:48 -37.481723 0.022285 LBFGSLineSearch: 4 01:45:49 -37.481767 0.043130 LBFGSLineSearch: 5 01:45:49 -37.481983 0.015152 LBFGSLineSearch: 6 01:45:49 -37.481988 0.001413 LBFGSLineSearch: 7 01:45:49 -37.481989 0.001479 LBFGSLineSearch: 8 01:45:49 -37.481989 0.000106 LBFGSLineSearch: 9 01:45:49 -37.481989 0.000000 Minimization converged after 9 steps. Pressure: -29.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:55 -37.775382 0.058679 LBFGSLineSearch: 1 01:45:57 -37.775468 0.031683 LBFGSLineSearch: 2 01:45:58 -37.775598 0.057359 LBFGSLineSearch: 3 01:46:00 -37.775611 0.013727 LBFGSLineSearch: 4 01:46:00 -37.775616 0.002943 LBFGSLineSearch: 5 01:46:01 -37.775617 0.005569 LBFGSLineSearch: 6 01:46:01 -37.775618 0.000863 LBFGSLineSearch: 7 01:46:01 -37.775618 0.000001 Minimization converged after 7 steps. Pressure: -29.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:07 -38.069471 0.058770 LBFGSLineSearch: 1 01:46:07 -38.069554 0.034347 LBFGSLineSearch: 2 01:46:08 -38.069669 0.047820 LBFGSLineSearch: 3 01:46:08 -38.069682 0.007115 LBFGSLineSearch: 4 01:46:08 -38.069683 0.001999 LBFGSLineSearch: 5 01:46:09 -38.069683 0.002109 LBFGSLineSearch: 6 01:46:09 -38.069683 0.000251 LBFGSLineSearch: 7 01:46:09 -38.069683 0.000000 Minimization converged after 7 steps. Pressure: -30.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:15 -38.363959 0.058855 LBFGSLineSearch: 1 01:46:16 -38.364041 0.036779 LBFGSLineSearch: 2 01:46:16 -38.364148 0.041841 LBFGSLineSearch: 3 01:46:16 -38.364161 0.007476 LBFGSLineSearch: 4 01:46:16 -38.364164 0.003871 LBFGSLineSearch: 5 01:46:17 -38.364165 0.002480 LBFGSLineSearch: 6 01:46:17 -38.364165 0.000484 LBFGSLineSearch: 7 01:46:17 -38.364165 0.000010 LBFGSLineSearch: 8 01:46:17 -38.364165 0.000000 Minimization converged after 8 steps. Pressure: -30.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:24 -38.658852 0.058937 LBFGSLineSearch: 1 01:46:24 -38.658931 0.039095 LBFGSLineSearch: 2 01:46:24 -38.659035 0.037267 LBFGSLineSearch: 3 01:46:25 -38.659050 0.009254 LBFGSLineSearch: 4 01:46:25 -38.659055 0.006998 LBFGSLineSearch: 5 01:46:25 -38.659055 0.000797 LBFGSLineSearch: 6 01:46:26 -38.659055 0.000000 Minimization converged after 6 steps. Pressure: -31.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:32 -38.954148 0.059018 LBFGSLineSearch: 1 01:46:32 -38.954226 0.041331 LBFGSLineSearch: 2 01:46:32 -38.954328 0.033419 LBFGSLineSearch: 3 01:46:33 -38.954341 0.023067 LBFGSLineSearch: 4 01:46:33 -38.954349 0.005045 LBFGSLineSearch: 5 01:46:33 -38.954351 0.001479 LBFGSLineSearch: 6 01:46:33 -38.954351 0.000272 LBFGSLineSearch: 7 01:46:34 -38.954351 0.000011 LBFGSLineSearch: 8 01:46:35 -38.954351 0.000000 Minimization converged after 8 steps. Pressure: -31.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:43 -39.249849 0.059100 LBFGSLineSearch: 1 01:46:43 -39.249925 0.043510 LBFGSLineSearch: 2 01:46:44 -39.250026 0.030002 LBFGSLineSearch: 3 01:46:44 -39.250041 0.026042 LBFGSLineSearch: 4 01:46:44 -39.250051 0.005096 LBFGSLineSearch: 5 01:46:45 -39.250052 0.000936 LBFGSLineSearch: 6 01:46:45 -39.250052 0.000148 LBFGSLineSearch: 7 01:46:45 -39.250052 0.000004 Minimization converged after 7 steps. Pressure: -32.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:52 -39.545956 0.059183 LBFGSLineSearch: 1 01:46:54 -39.546030 0.045640 LBFGSLineSearch: 2 01:46:54 -39.546131 0.026862 LBFGSLineSearch: 3 01:46:55 -39.546148 0.029177 LBFGSLineSearch: 4 01:46:55 -39.546159 0.004723 LBFGSLineSearch: 5 01:46:55 -39.546160 0.000570 LBFGSLineSearch: 6 01:46:56 -39.546160 0.000077 LBFGSLineSearch: 7 01:46:57 -39.546160 0.000001 Minimization converged after 7 steps. Pressure: -32.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:04 -39.842472 0.059263 LBFGSLineSearch: 1 01:47:04 -39.842544 0.047734 LBFGSLineSearch: 2 01:47:05 -39.842646 0.028662 LBFGSLineSearch: 3 01:47:06 -39.842665 0.032457 LBFGSLineSearch: 4 01:47:06 -39.842676 0.004068 LBFGSLineSearch: 5 01:47:07 -39.842677 0.000347 LBFGSLineSearch: 6 01:47:07 -39.842677 0.000026 LBFGSLineSearch: 7 01:47:08 -39.842677 0.000000 Minimization converged after 7 steps. Pressure: -33.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:13 -40.139399 0.059345 LBFGSLineSearch: 1 01:47:14 -40.139470 0.049792 LBFGSLineSearch: 2 01:47:14 -40.139573 0.030554 LBFGSLineSearch: 3 01:47:15 -40.139593 0.035870 LBFGSLineSearch: 4 01:47:15 -40.139605 0.003243 LBFGSLineSearch: 5 01:47:15 -40.139606 0.000224 LBFGSLineSearch: 6 01:47:15 -40.139606 0.000012 LBFGSLineSearch: 7 01:47:16 -40.139606 0.000000 Minimization converged after 7 steps. Pressure: -33.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:25 -40.436742 0.059427 LBFGSLineSearch: 1 01:47:27 -40.436812 0.051820 LBFGSLineSearch: 2 01:47:28 -40.436916 0.032280 LBFGSLineSearch: 3 01:47:30 -40.436938 0.039393 LBFGSLineSearch: 4 01:47:31 -40.436951 0.002325 LBFGSLineSearch: 5 01:47:33 -40.436951 0.000140 LBFGSLineSearch: 6 01:47:34 -40.436951 0.000005 Minimization converged after 6 steps. Pressure: -34.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:41 -40.734506 0.059513 LBFGSLineSearch: 1 01:47:42 -40.734574 0.053816 LBFGSLineSearch: 2 01:47:43 -40.734679 0.033868 LBFGSLineSearch: 3 01:47:44 -40.734704 0.043008 LBFGSLineSearch: 4 01:47:44 -40.734717 0.001364 LBFGSLineSearch: 5 01:47:45 -40.734717 0.000072 LBFGSLineSearch: 6 01:47:45 -40.734717 0.000002 Minimization converged after 6 steps. Pressure: -34.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:53 -41.032696 0.059596 LBFGSLineSearch: 1 01:47:54 -41.032762 0.055795 LBFGSLineSearch: 2 01:47:54 -41.032869 0.035350 LBFGSLineSearch: 3 01:47:55 -41.032895 0.046690 LBFGSLineSearch: 4 01:47:55 -41.032909 0.000650 LBFGSLineSearch: 5 01:47:56 -41.032909 0.000047 LBFGSLineSearch: 6 01:47:56 -41.032909 0.000000 Minimization converged after 6 steps. Pressure: -35.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:02 -41.331316 0.059681 LBFGSLineSearch: 1 01:48:02 -41.331381 0.057749 LBFGSLineSearch: 2 01:48:02 -41.331490 0.036707 LBFGSLineSearch: 3 01:48:03 -41.331518 0.050422 LBFGSLineSearch: 4 01:48:03 -41.331533 0.000567 LBFGSLineSearch: 5 01:48:03 -41.331533 0.000004 Minimization converged after 5 steps. Pressure: -35.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:12 -41.630374 0.059771 LBFGSLineSearch: 1 01:48:12 -41.630437 0.059683 LBFGSLineSearch: 2 01:48:13 -41.630548 0.037956 LBFGSLineSearch: 3 01:48:14 -41.630578 0.054198 LBFGSLineSearch: 4 01:48:14 -41.630594 0.001490 LBFGSLineSearch: 5 01:48:14 -41.630594 0.000011 LBFGSLineSearch: 6 01:48:15 -41.630594 0.000000 Minimization converged after 6 steps. Pressure: -36.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:21 -41.929876 0.059856 LBFGSLineSearch: 1 01:48:22 -41.929938 0.061594 LBFGSLineSearch: 2 01:48:23 -41.930050 0.039105 LBFGSLineSearch: 3 01:48:24 -41.930082 0.057983 LBFGSLineSearch: 4 01:48:24 -41.930099 0.002366 LBFGSLineSearch: 5 01:48:24 -41.930099 0.000018 LBFGSLineSearch: 6 01:48:25 -41.930099 0.000001 Minimization converged after 6 steps. Pressure: -36.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:32 -42.229829 0.059946 LBFGSLineSearch: 1 01:48:33 -42.229889 0.063489 LBFGSLineSearch: 2 01:48:33 -42.230004 0.040159 LBFGSLineSearch: 3 01:48:33 -42.230038 0.061786 LBFGSLineSearch: 4 01:48:34 -42.230055 0.003181 LBFGSLineSearch: 5 01:48:34 -42.230056 0.000059 LBFGSLineSearch: 6 01:48:34 -42.230056 0.000003 Minimization converged after 6 steps. Pressure: -37.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:41 -42.530240 0.060040 LBFGSLineSearch: 1 01:48:41 -42.530299 0.065368 LBFGSLineSearch: 2 01:48:41 -42.530416 0.041130 LBFGSLineSearch: 3 01:48:41 -42.530452 0.065594 LBFGSLineSearch: 4 01:48:42 -42.530471 0.003927 LBFGSLineSearch: 5 01:48:42 -42.530471 0.000128 LBFGSLineSearch: 6 01:48:42 -42.530471 0.000007 Minimization converged after 6 steps. Pressure: -37.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:47 -42.831119 0.060137 LBFGSLineSearch: 1 01:48:48 -42.831177 0.067235 LBFGSLineSearch: 2 01:48:48 -42.831296 0.042025 LBFGSLineSearch: 3 01:48:48 -42.831334 0.069404 LBFGSLineSearch: 4 01:48:49 -42.831354 0.004592 LBFGSLineSearch: 5 01:48:49 -42.831354 0.000225 LBFGSLineSearch: 6 01:48:49 -42.831354 0.000015 LBFGSLineSearch: 7 01:48:49 -42.831354 0.000000 Minimization converged after 7 steps. Pressure: -38.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:56 -43.132474 0.060224 LBFGSLineSearch: 1 01:48:57 -43.132531 0.069074 LBFGSLineSearch: 2 01:48:58 -43.132652 0.042855 LBFGSLineSearch: 3 01:48:58 -43.132692 0.073207 LBFGSLineSearch: 4 01:48:59 -43.132714 0.005165 LBFGSLineSearch: 5 01:48:59 -43.132714 0.000352 LBFGSLineSearch: 6 01:49:00 -43.132714 0.000025 LBFGSLineSearch: 7 01:49:00 -43.132714 0.000000 Minimization converged after 7 steps. Pressure: -38.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:07 -43.434315 0.060320 LBFGSLineSearch: 1 01:49:07 -43.434370 0.070906 LBFGSLineSearch: 2 01:49:08 -43.434494 0.043622 LBFGSLineSearch: 3 01:49:08 -43.434535 0.077008 LBFGSLineSearch: 4 01:49:08 -43.434560 0.005635 LBFGSLineSearch: 5 01:49:08 -43.434560 0.000511 LBFGSLineSearch: 6 01:49:09 -43.434560 0.000037 LBFGSLineSearch: 7 01:49:09 -43.434560 0.000000 Minimization converged after 7 steps. Pressure: -39.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:17 -43.736653 0.060418 LBFGSLineSearch: 1 01:49:18 -43.736706 0.072725 LBFGSLineSearch: 2 01:49:19 -43.736832 0.044335 LBFGSLineSearch: 3 01:49:19 -43.736876 0.080809 LBFGSLineSearch: 4 01:49:19 -43.736902 0.005989 LBFGSLineSearch: 5 01:49:20 -43.736903 0.000702 LBFGSLineSearch: 6 01:49:21 -43.736903 0.000049 LBFGSLineSearch: 7 01:49:21 -43.736903 0.000000 Minimization converged after 7 steps. Pressure: -39.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:27 -44.039497 0.060519 LBFGSLineSearch: 1 01:49:27 -44.039549 0.074532 LBFGSLineSearch: 2 01:49:28 -44.039678 0.045003 LBFGSLineSearch: 3 01:49:28 -44.039723 0.084613 LBFGSLineSearch: 4 01:49:29 -44.039752 0.006213 LBFGSLineSearch: 5 01:49:29 -44.039753 0.000923 LBFGSLineSearch: 6 01:49:29 -44.039753 0.000222 LBFGSLineSearch: 7 01:49:30 -44.039753 0.000002 Minimization converged after 7 steps. Pressure: -40.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:37 -44.342861 0.060622 LBFGSLineSearch: 1 01:49:38 -44.342911 0.076324 LBFGSLineSearch: 2 01:49:39 -44.343043 0.045631 LBFGSLineSearch: 3 01:49:39 -44.343090 0.088428 LBFGSLineSearch: 4 01:49:39 -44.343122 0.006291 LBFGSLineSearch: 5 01:49:39 -44.343123 0.001175 LBFGSLineSearch: 6 01:49:39 -44.343123 0.000065 LBFGSLineSearch: 7 01:49:39 -44.343123 0.000001 Minimization converged after 7 steps. Pressure: -40.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:46 -44.646757 0.060727 LBFGSLineSearch: 1 01:49:46 -44.646806 0.078109 LBFGSLineSearch: 2 01:49:46 -44.646940 0.046224 LBFGSLineSearch: 3 01:49:46 -44.646990 0.092258 LBFGSLineSearch: 4 01:49:47 -44.647025 0.006206 LBFGSLineSearch: 5 01:49:47 -44.647026 0.001454 LBFGSLineSearch: 6 01:49:47 -44.647026 0.000061 LBFGSLineSearch: 7 01:49:48 -44.647026 0.000001 Minimization converged after 7 steps. Pressure: -41.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:55 -44.951199 0.060835 LBFGSLineSearch: 1 01:49:56 -44.951247 0.079882 LBFGSLineSearch: 2 01:49:57 -44.951383 0.046789 LBFGSLineSearch: 3 01:49:57 -44.951436 0.096114 LBFGSLineSearch: 4 01:49:58 -44.951474 0.005933 LBFGSLineSearch: 5 01:49:58 -44.951475 0.001759 LBFGSLineSearch: 6 01:49:59 -44.951475 0.000051 LBFGSLineSearch: 7 01:50:00 -44.951475 0.000000 Minimization converged after 7 steps. Pressure: -41.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:06 -45.256203 0.060946 LBFGSLineSearch: 1 01:50:06 -45.256250 0.081646 LBFGSLineSearch: 2 01:50:06 -45.256389 0.047332 LBFGSLineSearch: 3 01:50:06 -45.256443 0.100007 LBFGSLineSearch: 4 01:50:06 -45.256486 0.005562 LBFGSLineSearch: 5 01:50:06 -45.256487 0.002088 LBFGSLineSearch: 6 01:50:06 -45.256487 0.000037 LBFGSLineSearch: 7 01:50:07 -45.256487 0.000000 Minimization converged after 7 steps. Pressure: -42.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:14 -45.561785 0.061060 LBFGSLineSearch: 1 01:50:15 -45.561830 0.083400 LBFGSLineSearch: 2 01:50:15 -45.561972 0.047861 LBFGSLineSearch: 3 01:50:15 -45.562029 0.103949 LBFGSLineSearch: 4 01:50:16 -45.562077 0.005883 LBFGSLineSearch: 5 01:50:17 -45.562078 0.002438 LBFGSLineSearch: 6 01:50:17 -45.562078 0.000023 LBFGSLineSearch: 7 01:50:18 -45.562078 0.000000 Minimization converged after 7 steps. Pressure: -42.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:24 -45.867964 0.061177 LBFGSLineSearch: 1 01:50:25 -45.868019 0.038516 LBFGSLineSearch: 2 01:50:25 -45.868183 0.062595 LBFGSLineSearch: 3 01:50:25 -45.868260 0.019399 LBFGSLineSearch: 4 01:50:25 -45.868265 0.000135 LBFGSLineSearch: 5 01:50:26 -45.868265 0.000003 Minimization converged after 5 steps. Pressure: -43.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:32 -46.174758 0.061298 LBFGSLineSearch: 1 01:50:33 -46.174812 0.038346 LBFGSLineSearch: 2 01:50:33 -46.174982 0.064919 LBFGSLineSearch: 3 01:50:33 -46.175064 0.019165 LBFGSLineSearch: 4 01:50:34 -46.175069 0.000116 LBFGSLineSearch: 5 01:50:34 -46.175069 0.000003 Minimization converged after 5 steps. Pressure: -43.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:41 -46.482189 0.061424 LBFGSLineSearch: 1 01:50:41 -46.482243 0.038167 LBFGSLineSearch: 2 01:50:41 -46.482418 0.067377 LBFGSLineSearch: 3 01:50:42 -46.482507 0.018890 LBFGSLineSearch: 4 01:50:42 -46.482512 0.000096 LBFGSLineSearch: 5 01:50:42 -46.482512 0.000002 Minimization converged after 5 steps. Pressure: -44.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:47 -46.790282 0.061555 LBFGSLineSearch: 1 01:50:48 -46.790336 0.037983 LBFGSLineSearch: 2 01:50:48 -46.790517 0.069989 LBFGSLineSearch: 3 01:50:48 -46.790613 0.018567 LBFGSLineSearch: 4 01:50:49 -46.790618 0.000130 LBFGSLineSearch: 5 01:50:49 -46.790618 0.000002 Minimization converged after 5 steps. Pressure: -44.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:57 -47.099063 0.061691 LBFGSLineSearch: 1 01:50:57 -47.099117 0.037794 LBFGSLineSearch: 2 01:50:57 -47.099304 0.072767 LBFGSLineSearch: 3 01:50:57 -47.099409 0.018193 LBFGSLineSearch: 4 01:50:58 -47.099413 0.000188 LBFGSLineSearch: 5 01:50:58 -47.099413 0.000057 LBFGSLineSearch: 6 01:50:58 -47.099413 0.000000 Minimization converged after 6 steps. Pressure: -45.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:02 -47.408563 0.061830 LBFGSLineSearch: 1 01:51:03 -47.408616 0.037598 LBFGSLineSearch: 2 01:51:04 -47.408810 0.075736 LBFGSLineSearch: 3 01:51:05 -47.408924 0.017760 LBFGSLineSearch: 4 01:51:05 -47.408928 0.000256 LBFGSLineSearch: 5 01:51:05 -47.408928 0.000037 LBFGSLineSearch: 6 01:51:06 -47.408929 0.000000 Minimization converged after 6 steps. Pressure: -45.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:14 -47.718815 0.061977 LBFGSLineSearch: 1 01:51:14 -47.718867 0.037395 LBFGSLineSearch: 2 01:51:15 -47.719068 0.078927 LBFGSLineSearch: 3 01:51:15 -47.719194 0.017262 LBFGSLineSearch: 4 01:51:15 -47.719198 0.000336 LBFGSLineSearch: 5 01:51:15 -47.719198 0.000006 Minimization converged after 5 steps. Pressure: -46.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:22 -48.029857 0.062138 LBFGSLineSearch: 1 01:51:23 -48.029909 0.037183 LBFGSLineSearch: 2 01:51:23 -48.030117 0.082373 LBFGSLineSearch: 3 01:51:23 -48.030257 0.016691 LBFGSLineSearch: 4 01:51:23 -48.030261 0.000434 LBFGSLineSearch: 5 01:51:24 -48.030261 0.000008 Minimization converged after 5 steps. Pressure: -46.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:30 -48.341734 0.062303 LBFGSLineSearch: 1 01:51:30 -48.341786 0.037236 LBFGSLineSearch: 2 01:51:31 -48.342001 0.086079 LBFGSLineSearch: 3 01:51:32 -48.342158 0.016025 LBFGSLineSearch: 4 01:51:33 -48.342162 0.000561 LBFGSLineSearch: 5 01:51:33 -48.342162 0.000011 LBFGSLineSearch: 6 01:51:33 -48.342162 0.000000 Minimization converged after 6 steps. Pressure: -47.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:41 -48.654498 0.062467 LBFGSLineSearch: 1 01:51:41 -48.654550 0.037552 LBFGSLineSearch: 2 01:51:41 -48.654773 0.090089 LBFGSLineSearch: 3 01:51:42 -48.654950 0.015222 LBFGSLineSearch: 4 01:51:42 -48.654953 0.000721 LBFGSLineSearch: 5 01:51:42 -48.654953 0.000014 LBFGSLineSearch: 6 01:51:43 -48.654953 0.000000 Minimization converged after 6 steps. Pressure: -47.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:48 -48.968210 0.062651 LBFGSLineSearch: 1 01:51:48 -48.968261 0.037886 LBFGSLineSearch: 2 01:51:49 -48.968493 0.094446 LBFGSLineSearch: 3 01:51:49 -48.968696 0.014283 LBFGSLineSearch: 4 01:51:50 -48.968698 0.000935 LBFGSLineSearch: 5 01:51:50 -48.968699 0.000018 LBFGSLineSearch: 6 01:51:51 -48.968699 0.000000 Minimization converged after 6 steps. Pressure: -48.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:57 -49.282945 0.062849 LBFGSLineSearch: 1 01:51:57 -49.282995 0.038240 LBFGSLineSearch: 2 01:51:57 -49.283235 0.099672 LBFGSLineSearch: 3 01:51:58 -49.283472 0.013152 LBFGSLineSearch: 4 01:51:58 -49.283474 0.001228 LBFGSLineSearch: 5 01:51:58 -49.283474 0.000023 LBFGSLineSearch: 6 01:51:58 -49.283474 0.000000 Minimization converged after 6 steps. Pressure: -48.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:52:07 -49.598794 0.063064 LBFGSLineSearch: 1 01:52:07 -49.598844 0.038620 LBFGSLineSearch: 2 01:52:07 -49.599093 0.107762 LBFGSLineSearch: 3 01:52:08 -49.599373 0.011764 LBFGSLineSearch: 4 01:52:08 -49.599375 0.001641 LBFGSLineSearch: 5 01:52:08 -49.599375 0.000034 LBFGSLineSearch: 6 01:52:08 -49.599375 0.000000 Minimization converged after 6 steps. Pressure: -49.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:52:14 -49.915877 0.063300 LBFGSLineSearch: 1 01:52:15 -49.915927 0.039033 LBFGSLineSearch: 2 01:52:16 -49.916185 0.116872 LBFGSLineSearch: 3 01:52:16 -49.916461 0.064218 LBFGSLineSearch: 4 01:52:16 -49.916525 0.006411 LBFGSLineSearch: 5 01:52:17 -49.916525 0.000869 LBFGSLineSearch: 6 01:52:17 -49.916525 0.000024 LBFGSLineSearch: 7 01:52:18 -49.916525 0.000000 Minimization converged after 7 steps. Pressure: -49.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:52:25 -50.234353 0.063566 LBFGSLineSearch: 1 01:52:25 -50.234403 0.039487 LBFGSLineSearch: 2 01:52:26 -50.234670 0.127210 LBFGSLineSearch: 3 01:52:26 -50.235059 0.047303 LBFGSLineSearch: 4 01:52:26 -50.235096 0.003257 LBFGSLineSearch: 5 01:52:27 -50.235096 0.000540 LBFGSLineSearch: 6 01:52:27 -50.235096 0.000040 LBFGSLineSearch: 7 01:52:27 -50.235096 0.000000 Minimization converged after 7 steps. Pressure: -50.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:52:37 -50.554452 0.063871 LBFGSLineSearch: 1 01:52:37 -50.554502 0.040000 LBFGSLineSearch: 2 01:52:37 -50.554779 0.139075 LBFGSLineSearch: 3 01:52:38 -50.555334 0.027285 LBFGSLineSearch: 4 01:52:38 -50.555343 0.002196 LBFGSLineSearch: 5 01:52:39 -50.555343 0.000207 LBFGSLineSearch: 6 01:52:39 -50.555343 0.000043 LBFGSLineSearch: 7 01:52:39 -50.555343 0.000001 Minimization converged after 7 steps. Pressure: -50.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:52:45 -50.876549 0.064241 LBFGSLineSearch: 1 01:52:45 -50.876599 0.040605 LBFGSLineSearch: 2 01:52:45 -50.876885 0.152987 LBFGSLineSearch: 3 01:52:45 -50.877692 0.017275 LBFGSLineSearch: 4 01:52:46 -50.877709 0.013030 LBFGSLineSearch: 5 01:52:46 -50.877712 0.001500 LBFGSLineSearch: 6 01:52:46 -50.877712 0.000012 LBFGSLineSearch: 7 01:52:46 -50.877712 0.000000 Minimization converged after 7 steps. Pressure: -51.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:52:53 -51.201399 0.064737 LBFGSLineSearch: 1 01:52:53 -51.201448 0.041384 LBFGSLineSearch: 2 01:52:54 -51.201744 0.170210 LBFGSLineSearch: 3 01:52:54 -51.202968 0.081498 LBFGSLineSearch: 4 01:52:54 -51.203364 0.042893 LBFGSLineSearch: 5 01:52:55 -51.203465 0.038619 LBFGSLineSearch: 6 01:52:56 -51.203503 0.005457 LBFGSLineSearch: 7 01:52:57 -51.333167 1.616704 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 7 steps. Final forces: [[-3.17892766e-30 3.17892766e-30 -1.39985935e-30] [-1.52725877e+00 -1.40101831e-01 -1.90813339e-17] [ 1.52725877e+00 1.40101831e-01 1.90813339e-17] [ 1.40101831e-01 -1.52725877e+00 -4.00551842e-17] [-1.40101831e-01 1.52725877e+00 4.00551842e-17]] Final stress: [ 3.36408192e-01 3.36408192e-01 3.21479753e-01 7.51677782e-17 -2.73595663e-17 2.75387852e-16] Pressure: -51.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:53:06 -51.692886 1.533671 LBFGSLineSearch: 1 01:53:06 -51.712956 0.621935 LBFGSLineSearch: 2 01:53:06 -51.725059 1.516705 LBFGSLineSearch: 3 01:53:06 -51.923268 3.625111 Failed to get energy or crystal structure at pressure -51.5 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')