Model name? MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 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)? 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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 AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d v003", "test-driver": "EquilibriumCrystalStructure__TD_457028483760_003", "species": [ "Al", "Ni" ], "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 AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used:\na (angstrom): 4.0211, c/a: 1.2156872, z2: 0.64900192, z3: 0.14827124, obtained from OpenKIM Reference Data item RD_300963531265_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": "2025-04-22 16:17:57.812643" }, "subject": { "extended-id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001", "short-id": "MO_461927113651_001", "kimid-prefix": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi", "kimid-typecode": "mo", "kimid-number": "461927113651", "kimid-version": "001", "kimid-version-as-integer": 1, "name": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi", "type": "mo", "kimnum": "461927113651", "version": 1, "shortcode": "MO_461927113651", "kimcode": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001", "path": "mo/MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001", "approved": true, "_id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001", "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": "https://www.ctcms.nist.gov/potentials/entry/2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Ni/", "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "This is a second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potential for Al-Ni.", "developer": [ "1890a63e-f66e-4393-aab9-a9fac6eac6bc", "b0c58d1f-5985-4323-b4bb-4b5c53d2a922", "53e43133-8a1e-4eba-b421-baa3cfca1621" ], "doi": "10.25950/5d4f85ba", "domain": "openkim.org", "executables": [], "kim-api-version": "2.2", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "model-driver": "MEAM_LAMMPS__MD_249792265679_002", "potential-type": "meam", "publication-year": "2023", "source-citations": [ { "abstract": "Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach. The outcome of the sensitivity analysis shows that some of the MEAM parameters interdependently influence all MEAM model outputs, allowing for the definition of an ordered calibration procedure to target specific MEAM outputs. Using these 2NN-MEAM interatomic potentials, molecular dynamics (MD) simulations are performed to calculate low and high-temperature properties, such as the formation energies of stable phases and unstable intermetallics, lattice parameters, elastic constants, thermal expansion coefficients, enthalpy of formation of solids, liquid mixing enthalpy, and liquidus temperatures at a wide range of compositions. The computed data are compared with the available first principle calculations and experimental data, showing high accuracy of the 2NN-MEAM interatomic potentials. In addition, the liquidus temperature of the Al binary alloys is compared to the phase diagrams determined by the CALPHAD method.", "author": "Mahata, Avik and Mukhopadhyay, Tanmoy and {Asle Zaeem}, Mohsen", "doi": "https://doi.org/10.1016/j.commatsci.2021.110902", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Interatomic potentials, Binary aluminum alloys, Melting, Molecular dynamics", "pages": "110902", "recordkey": "MO_461927113651_001a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Modified embedded-atom method interatomic potentials for {Al-Cu, Al-Fe and Al-Ni} binary alloys: From room temperature to melting point", "url": "https://www.sciencedirect.com/science/article/pii/S0927025621006108", "volume": "201", "year": "2022" } ], "species": [ "Al", "Ni" ], "title": "MEAM Potential for the Al-Ni system developed by Mahata, Mukhopadhyay and Asle Zaeem (2022) v001", "created_on": "2023-05-09 19:10:23.055982" }, "test": "EquilibriumCrystalStructure_A3B2_hP5_164_ad_d_AlNi__TE_316749760271_003", "model": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001", "domain": "openkim.org", "test-result-id": "TE_316749760271_003-and-MO_461927113651_001-1750699543-tr", "created_on": "2025-06-23 18:33:46.928128", "dependencies": [] }, "created_on": "2025-06-23 18:33:46.928128", "inserted_on": "2025-06-23 18:37:36.093206", "latest": true } ] NOTE: The configuration you provided has a maximum force component 0.0007083881257990143 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 16:45:30 -16.592983 0.058017 LBFGSLineSearch: 1 16:45:31 -16.593723 0.008305 LBFGSLineSearch: 2 16:45:33 -16.593732 0.002216 LBFGSLineSearch: 3 16:45:34 -16.593732 0.001706 LBFGSLineSearch: 4 16:45:35 -16.593732 0.000945 LBFGSLineSearch: 5 16:45:36 -16.593732 0.000743 LBFGSLineSearch: 6 16:45:38 -16.593732 0.000558 LBFGSLineSearch: 7 16:45:39 -16.593732 0.000715 LBFGSLineSearch: 8 16:45:39 -16.593733 0.000460 LBFGSLineSearch: 9 16:45:39 -16.593733 0.000069 LBFGSLineSearch: 10 16:45:40 -16.593733 0.000005 Minimization converged after 10 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:45:48 -16.558472 0.007052 LBFGSLineSearch: 1 16:45:49 -16.558483 0.000969 LBFGSLineSearch: 2 16:45:49 -16.558483 0.000254 LBFGSLineSearch: 3 16:45:50 -16.558483 0.000089 LBFGSLineSearch: 4 16:45:50 -16.558483 0.000082 LBFGSLineSearch: 5 16:45:50 -16.558483 0.000068 LBFGSLineSearch: 6 16:45:51 -16.558483 0.000010 Minimization converged after 6 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:45:58 -16.518930 0.007920 LBFGSLineSearch: 1 16:45:59 -16.518943 0.001091 LBFGSLineSearch: 2 16:46:00 -16.518943 0.000286 LBFGSLineSearch: 3 16:46:01 -16.518943 0.000110 LBFGSLineSearch: 4 16:46:02 -16.518943 0.000107 LBFGSLineSearch: 5 16:46:03 -16.518943 0.000095 LBFGSLineSearch: 6 16:46:04 -16.518943 0.000004 Minimization converged after 6 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:46:10 -16.474577 0.008878 LBFGSLineSearch: 1 16:46:12 -16.474594 0.001226 LBFGSLineSearch: 2 16:46:12 -16.474594 0.000322 LBFGSLineSearch: 3 16:46:13 -16.474594 0.000132 LBFGSLineSearch: 4 16:46:13 -16.474594 0.000096 LBFGSLineSearch: 5 16:46:13 -16.474594 0.000114 LBFGSLineSearch: 6 16:46:14 -16.474594 0.000009 Minimization converged after 6 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:46:19 -16.424833 0.009961 LBFGSLineSearch: 1 16:46:22 -16.424855 0.001379 LBFGSLineSearch: 2 16:46:23 -16.424855 0.000362 LBFGSLineSearch: 3 16:46:24 -16.424855 0.000163 LBFGSLineSearch: 4 16:46:27 -16.424855 0.000111 LBFGSLineSearch: 5 16:46:29 -16.424855 0.000115 LBFGSLineSearch: 6 16:46:31 -16.424855 0.000055 LBFGSLineSearch: 7 16:46:32 -16.424855 0.000000 Minimization converged after 7 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:46:39 -16.369049 0.011161 LBFGSLineSearch: 1 16:46:40 -16.369076 0.001547 LBFGSLineSearch: 2 16:46:41 -16.369076 0.000405 LBFGSLineSearch: 3 16:46:43 -16.369076 0.000176 LBFGSLineSearch: 4 16:46:44 -16.369076 0.000143 LBFGSLineSearch: 5 16:46:45 -16.369076 0.000016 LBFGSLineSearch: 6 16:46:47 -16.369076 0.000000 Minimization converged after 6 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:46:55 -16.306497 0.012516 LBFGSLineSearch: 1 16:46:59 -16.306531 0.001739 LBFGSLineSearch: 2 16:47:01 -16.306532 0.000455 LBFGSLineSearch: 3 16:47:02 -16.306532 0.000204 LBFGSLineSearch: 4 16:47:03 -16.306532 0.000148 LBFGSLineSearch: 5 16:47:05 -16.306532 0.000164 LBFGSLineSearch: 6 16:47:05 -16.306532 0.000080 LBFGSLineSearch: 7 16:47:06 -16.306532 0.000000 Minimization converged after 7 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:47:14 -16.236366 0.014033 LBFGSLineSearch: 1 16:47:18 -16.236408 0.001955 LBFGSLineSearch: 2 16:47:23 -16.236409 0.000511 LBFGSLineSearch: 3 16:47:27 -16.236409 0.000237 LBFGSLineSearch: 4 16:47:29 -16.236409 0.000153 LBFGSLineSearch: 5 16:47:31 -16.236409 0.000189 LBFGSLineSearch: 6 16:47:31 -16.236409 0.000049 LBFGSLineSearch: 7 16:47:32 -16.236409 0.000000 Minimization converged after 7 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:47:39 -16.157746 0.015733 LBFGSLineSearch: 1 16:47:42 -16.157799 0.002198 LBFGSLineSearch: 2 16:47:43 -16.157799 0.000574 LBFGSLineSearch: 3 16:47:45 -16.157799 0.000273 LBFGSLineSearch: 4 16:47:45 -16.157799 0.000166 LBFGSLineSearch: 5 16:47:46 -16.157799 0.000204 LBFGSLineSearch: 6 16:47:48 -16.157799 0.000009 Minimization converged after 6 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:47:53 -16.069624 0.017645 LBFGSLineSearch: 1 16:47:53 -16.069690 0.002477 LBFGSLineSearch: 2 16:47:53 -16.069690 0.000646 LBFGSLineSearch: 3 16:47:53 -16.069690 0.000314 LBFGSLineSearch: 4 16:47:53 -16.069690 0.000181 LBFGSLineSearch: 5 16:47:54 -16.069690 0.000219 LBFGSLineSearch: 6 16:47:55 -16.069690 0.000110 LBFGSLineSearch: 7 16:47:55 -16.069690 0.000001 Minimization converged after 7 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:48:02 -15.970866 0.019764 LBFGSLineSearch: 1 16:48:07 -15.970949 0.002781 LBFGSLineSearch: 2 16:48:08 -15.970950 0.000723 LBFGSLineSearch: 3 16:48:09 -15.970950 0.000360 LBFGSLineSearch: 4 16:48:10 -15.970950 0.000199 LBFGSLineSearch: 5 16:48:11 -15.970950 0.000236 LBFGSLineSearch: 6 16:48:14 -15.970950 0.000182 LBFGSLineSearch: 7 16:48:18 -15.970950 0.000000 Minimization converged after 7 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:48:26 -15.860211 0.022148 LBFGSLineSearch: 1 16:48:31 -15.860314 0.003129 LBFGSLineSearch: 2 16:48:34 -15.860315 0.000813 LBFGSLineSearch: 3 16:48:35 -15.860315 0.000410 LBFGSLineSearch: 4 16:48:37 -15.860315 0.000218 LBFGSLineSearch: 5 16:48:39 -15.860315 0.000254 LBFGSLineSearch: 6 16:48:43 -15.860315 0.000242 LBFGSLineSearch: 7 16:48:46 -15.860315 0.000000 Minimization converged after 7 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:48:56 -15.736248 0.024813 LBFGSLineSearch: 1 16:49:00 -15.736376 0.003522 LBFGSLineSearch: 2 16:49:04 -15.736378 0.000913 LBFGSLineSearch: 3 16:49:07 -15.736378 0.000464 LBFGSLineSearch: 4 16:49:09 -15.736378 0.000251 LBFGSLineSearch: 5 16:49:12 -15.736378 0.000278 LBFGSLineSearch: 6 16:49:15 -15.736378 0.000271 LBFGSLineSearch: 7 16:49:16 -15.736378 0.000000 Minimization converged after 7 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:49:23 -15.597408 0.027794 LBFGSLineSearch: 1 16:49:25 -15.597568 0.003964 LBFGSLineSearch: 2 16:49:27 -15.597570 0.001025 LBFGSLineSearch: 3 16:49:28 -15.597570 0.000523 LBFGSLineSearch: 4 16:49:28 -15.597570 0.000291 LBFGSLineSearch: 5 16:49:29 -15.597570 0.000307 LBFGSLineSearch: 6 16:49:29 -15.597570 0.000292 LBFGSLineSearch: 7 16:49:29 -15.597570 0.000000 Minimization converged after 7 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:49:35 -15.441944 0.031125 LBFGSLineSearch: 1 16:49:38 -15.442143 0.004464 LBFGSLineSearch: 2 16:49:38 -15.442145 0.001151 LBFGSLineSearch: 3 16:49:39 -15.442145 0.000586 LBFGSLineSearch: 4 16:49:39 -15.442145 0.000335 LBFGSLineSearch: 5 16:49:40 -15.442145 0.000338 LBFGSLineSearch: 6 16:49:41 -15.442145 0.000313 LBFGSLineSearch: 7 16:49:42 -15.442145 0.000000 Minimization converged after 7 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:49:49 -15.267912 0.034847 LBFGSLineSearch: 1 16:49:51 -15.268158 0.005029 LBFGSLineSearch: 2 16:49:51 -15.268161 0.001292 LBFGSLineSearch: 3 16:49:52 -15.268161 0.000654 LBFGSLineSearch: 4 16:49:52 -15.268161 0.000383 LBFGSLineSearch: 5 16:49:52 -15.268161 0.000372 LBFGSLineSearch: 6 16:49:52 -15.268161 0.000337 LBFGSLineSearch: 7 16:49:53 -15.268161 0.000000 Minimization converged after 7 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:50:00 -15.073150 0.039002 LBFGSLineSearch: 1 16:50:05 -15.073455 0.005679 LBFGSLineSearch: 2 16:50:07 -15.073459 0.001399 LBFGSLineSearch: 3 16:50:10 -15.073459 0.001113 LBFGSLineSearch: 4 16:50:13 -15.073459 0.000610 LBFGSLineSearch: 5 16:50:17 -15.073459 0.000387 LBFGSLineSearch: 6 16:50:20 -15.073459 0.000330 LBFGSLineSearch: 7 16:50:23 -15.073459 0.000420 LBFGSLineSearch: 8 16:50:25 -15.073459 0.000153 LBFGSLineSearch: 9 16:50:26 -15.073459 0.000023 LBFGSLineSearch: 10 16:50:27 -15.073459 0.000001 Minimization converged after 10 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:50:35 -14.855259 0.043640 LBFGSLineSearch: 1 16:50:41 -14.855637 0.006477 LBFGSLineSearch: 2 16:50:43 -14.855640 0.003077 LBFGSLineSearch: 3 16:50:44 -14.855641 0.001368 LBFGSLineSearch: 4 16:50:44 -14.855641 0.000976 LBFGSLineSearch: 5 16:50:45 -14.855641 0.000497 LBFGSLineSearch: 6 16:50:45 -14.855642 0.000452 LBFGSLineSearch: 7 16:50:47 -14.855642 0.000181 LBFGSLineSearch: 8 16:50:48 -14.855642 0.000000 Minimization converged after 8 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:50:55 -14.611577 0.048813 LBFGSLineSearch: 1 16:50:59 -14.611948 0.024367 LBFGSLineSearch: 2 16:51:02 -14.612047 0.005750 LBFGSLineSearch: 3 16:51:05 -14.612050 0.001410 LBFGSLineSearch: 4 16:51:08 -14.612050 0.001039 LBFGSLineSearch: 5 16:51:10 -14.612050 0.000454 LBFGSLineSearch: 6 16:51:14 -14.612050 0.000010 Minimization converged after 6 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:51:22 -14.339156 0.054584 LBFGSLineSearch: 1 16:51:25 -14.339617 0.026847 LBFGSLineSearch: 2 16:51:28 -14.339735 0.006463 LBFGSLineSearch: 3 16:51:30 -14.339739 0.001578 LBFGSLineSearch: 4 16:51:31 -14.339739 0.001142 LBFGSLineSearch: 5 16:51:32 -14.339739 0.000497 LBFGSLineSearch: 6 16:51:34 -14.339739 0.000014 LBFGSLineSearch: 7 16:51:36 -14.339739 0.000000 Minimization converged after 7 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:51:43 -14.034730 0.061002 LBFGSLineSearch: 1 16:51:45 -14.035304 0.029508 LBFGSLineSearch: 2 16:51:46 -14.035442 0.007278 LBFGSLineSearch: 3 16:51:48 -14.035448 0.001767 LBFGSLineSearch: 4 16:51:50 -14.035448 0.001252 LBFGSLineSearch: 5 16:51:53 -14.035448 0.000544 LBFGSLineSearch: 6 16:51:56 -14.035448 0.000021 LBFGSLineSearch: 7 16:51:59 -14.035448 0.000000 Minimization converged after 7 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:52:07 -13.694692 0.068151 LBFGSLineSearch: 1 16:52:10 -13.695403 0.032353 LBFGSLineSearch: 2 16:52:13 -13.695567 0.008189 LBFGSLineSearch: 3 16:52:15 -13.695573 0.001976 LBFGSLineSearch: 4 16:52:16 -13.695573 0.001526 LBFGSLineSearch: 5 16:52:17 -13.695574 0.001068 LBFGSLineSearch: 6 16:52:17 -13.695574 0.000797 LBFGSLineSearch: 7 16:52:18 -13.695574 0.000563 LBFGSLineSearch: 8 16:52:18 -13.695574 0.000541 LBFGSLineSearch: 9 16:52:21 -13.695574 0.000079 LBFGSLineSearch: 10 16:52:24 -13.695574 0.000026 LBFGSLineSearch: 11 16:52:27 -13.695574 0.000000 Minimization converged after 11 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:52:33 -13.315058 0.076103 LBFGSLineSearch: 1 16:52:35 -13.315938 0.035369 LBFGSLineSearch: 2 16:52:37 -13.316129 0.009212 LBFGSLineSearch: 3 16:52:38 -13.316137 0.002205 LBFGSLineSearch: 4 16:52:40 -13.316137 0.001688 LBFGSLineSearch: 5 16:52:41 -13.316138 0.001162 LBFGSLineSearch: 6 16:52:41 -13.316138 0.000865 LBFGSLineSearch: 7 16:52:42 -13.316138 0.000612 LBFGSLineSearch: 8 16:52:43 -13.316138 0.000584 LBFGSLineSearch: 9 16:52:47 -13.316138 0.000079 LBFGSLineSearch: 10 16:52:49 -13.316138 0.000004 Minimization converged after 10 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:52:56 -12.891435 0.084942 LBFGSLineSearch: 1 16:52:56 -12.892523 0.038540 LBFGSLineSearch: 2 16:52:57 -12.892744 0.010360 LBFGSLineSearch: 3 16:52:58 -12.892753 0.002458 LBFGSLineSearch: 4 16:52:59 -12.892754 0.001864 LBFGSLineSearch: 5 16:53:00 -12.892754 0.001261 LBFGSLineSearch: 6 16:53:01 -12.892754 0.000937 LBFGSLineSearch: 7 16:53:03 -12.892754 0.000555 LBFGSLineSearch: 8 16:53:06 -12.892754 0.000418 LBFGSLineSearch: 9 16:53:09 -12.892754 0.000158 LBFGSLineSearch: 10 16:53:12 -12.892754 0.000029 LBFGSLineSearch: 11 16:53:15 -12.892754 0.000001 Minimization converged after 11 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:53:24 -12.418987 0.094754 LBFGSLineSearch: 1 16:53:27 -12.420329 0.041841 LBFGSLineSearch: 2 16:53:29 -12.420582 0.011649 LBFGSLineSearch: 3 16:53:31 -12.420594 0.002735 LBFGSLineSearch: 4 16:53:33 -12.420594 0.002057 LBFGSLineSearch: 5 16:53:36 -12.420594 0.001368 LBFGSLineSearch: 6 16:53:39 -12.420594 0.001016 LBFGSLineSearch: 7 16:53:44 -12.420594 0.000600 LBFGSLineSearch: 8 16:53:48 -12.420595 0.000447 LBFGSLineSearch: 9 16:53:52 -12.420595 0.000165 LBFGSLineSearch: 10 16:53:55 -12.420595 0.000032 LBFGSLineSearch: 11 16:53:59 -12.420595 0.000001 Minimization converged after 11 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:54:08 -11.892396 0.105641 LBFGSLineSearch: 1 16:54:10 -11.894047 0.045233 LBFGSLineSearch: 2 16:54:12 -11.894334 0.013091 LBFGSLineSearch: 3 16:54:13 -11.894348 0.003036 LBFGSLineSearch: 4 16:54:14 -11.894349 0.002266 LBFGSLineSearch: 5 16:54:15 -11.894349 0.001481 LBFGSLineSearch: 6 16:54:17 -11.894349 0.001098 LBFGSLineSearch: 7 16:54:18 -11.894349 0.000649 LBFGSLineSearch: 8 16:54:20 -11.894349 0.000479 LBFGSLineSearch: 9 16:54:22 -11.894349 0.000174 LBFGSLineSearch: 10 16:54:24 -11.894349 0.000032 LBFGSLineSearch: 11 16:54:27 -11.894349 0.000001 Minimization converged after 11 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:54:34 -11.305824 0.117706 LBFGSLineSearch: 1 16:54:35 -11.307851 0.048664 LBFGSLineSearch: 2 16:54:36 -11.308172 0.014701 LBFGSLineSearch: 3 16:54:37 -11.308189 0.003361 LBFGSLineSearch: 4 16:54:39 -11.308190 0.002493 LBFGSLineSearch: 5 16:54:40 -11.308190 0.001597 LBFGSLineSearch: 6 16:54:43 -11.308190 0.001185 LBFGSLineSearch: 7 16:54:46 -11.308190 0.000702 LBFGSLineSearch: 8 16:54:48 -11.308190 0.000511 LBFGSLineSearch: 9 16:54:51 -11.308190 0.000180 LBFGSLineSearch: 10 16:54:53 -11.308191 0.000031 LBFGSLineSearch: 11 16:54:57 -11.308191 0.000001 Minimization converged after 11 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:55:04 -10.652869 0.131065 LBFGSLineSearch: 1 16:55:07 -10.655351 0.052063 LBFGSLineSearch: 2 16:55:10 -10.655706 0.016492 LBFGSLineSearch: 3 16:55:12 -10.655726 0.003707 LBFGSLineSearch: 4 16:55:13 -10.655727 0.002739 LBFGSLineSearch: 5 16:55:14 -10.655727 0.001716 LBFGSLineSearch: 6 16:55:14 -10.655727 0.001273 LBFGSLineSearch: 7 16:55:14 -10.655728 0.000763 LBFGSLineSearch: 8 16:55:14 -10.655728 0.000543 LBFGSLineSearch: 9 16:55:15 -10.655728 0.000185 LBFGSLineSearch: 10 16:55:16 -10.655728 0.000030 LBFGSLineSearch: 11 16:55:17 -10.655728 0.000001 Minimization converged after 11 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:55:25 -9.926525 0.145842 LBFGSLineSearch: 1 16:55:28 -9.929555 0.055340 LBFGSLineSearch: 2 16:55:30 -9.929940 0.018477 LBFGSLineSearch: 3 16:55:32 -9.929964 0.004070 LBFGSLineSearch: 4 16:55:33 -9.929966 0.003004 LBFGSLineSearch: 5 16:55:33 -9.929966 0.001834 LBFGSLineSearch: 6 16:55:34 -9.929966 0.001364 LBFGSLineSearch: 7 16:55:37 -9.929966 0.000830 LBFGSLineSearch: 8 16:55:40 -9.929967 0.000573 LBFGSLineSearch: 9 16:55:40 -9.929967 0.000187 LBFGSLineSearch: 10 16:55:41 -9.929967 0.000028 LBFGSLineSearch: 11 16:55:41 -9.929967 0.000001 Minimization converged after 11 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:55:46 -9.119130 0.162168 LBFGSLineSearch: 1 16:55:49 -9.122819 0.058376 LBFGSLineSearch: 2 16:55:51 -9.123230 0.020663 LBFGSLineSearch: 3 16:55:55 -9.123258 0.004442 LBFGSLineSearch: 4 16:55:58 -9.123260 0.003287 LBFGSLineSearch: 5 16:56:01 -9.123260 0.001949 LBFGSLineSearch: 6 16:56:04 -9.123261 0.001457 LBFGSLineSearch: 7 16:56:09 -9.123261 0.000904 LBFGSLineSearch: 8 16:56:13 -9.123261 0.000600 LBFGSLineSearch: 9 16:56:16 -9.123261 0.000187 LBFGSLineSearch: 10 16:56:18 -9.123261 0.000025 LBFGSLineSearch: 11 16:56:19 -9.123261 0.000001 Minimization converged after 11 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:56:24 -8.222324 0.180188 LBFGSLineSearch: 1 16:56:26 -8.226800 0.061022 LBFGSLineSearch: 2 16:56:28 -8.227229 0.023054 LBFGSLineSearch: 3 16:56:29 -8.227262 0.004817 LBFGSLineSearch: 4 16:56:30 -8.227264 0.003587 LBFGSLineSearch: 5 16:56:32 -8.227265 0.002058 LBFGSLineSearch: 6 16:56:33 -8.227265 0.001552 LBFGSLineSearch: 7 16:56:34 -8.227265 0.000983 LBFGSLineSearch: 8 16:56:38 -8.227265 0.000627 LBFGSLineSearch: 9 16:56:42 -8.227265 0.000189 LBFGSLineSearch: 10 16:56:47 -8.227265 0.000023 LBFGSLineSearch: 11 16:56:51 -8.227265 0.000001 Minimization converged after 11 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:56:59 -7.226992 0.200055 LBFGSLineSearch: 1 16:57:02 -7.232405 0.063090 LBFGSLineSearch: 2 16:57:06 -7.232841 0.025642 LBFGSLineSearch: 3 16:57:09 -7.232880 0.005188 LBFGSLineSearch: 4 16:57:11 -7.232882 0.003900 LBFGSLineSearch: 5 16:57:14 -7.232883 0.002158 LBFGSLineSearch: 6 16:57:17 -7.232883 0.001651 LBFGSLineSearch: 7 16:57:20 -7.232883 0.001064 LBFGSLineSearch: 8 16:57:25 -7.232884 0.000654 LBFGSLineSearch: 9 16:57:28 -7.232884 0.000193 LBFGSLineSearch: 10 16:57:33 -7.232884 0.000021 LBFGSLineSearch: 11 16:57:36 -7.232884 0.000001 Minimization converged after 11 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:57:44 -6.123215 0.221934 LBFGSLineSearch: 1 16:57:48 -6.129736 0.064350 LBFGSLineSearch: 2 16:57:49 -6.130167 0.028408 LBFGSLineSearch: 3 16:57:52 -6.130210 0.005815 LBFGSLineSearch: 4 16:57:54 -6.130214 0.004221 LBFGSLineSearch: 5 16:57:57 -6.130215 0.002245 LBFGSLineSearch: 6 16:58:00 -6.130215 0.001751 LBFGSLineSearch: 7 16:58:04 -6.130215 0.001141 LBFGSLineSearch: 8 16:58:08 -6.130215 0.000680 LBFGSLineSearch: 9 16:58:11 -6.130215 0.000199 LBFGSLineSearch: 10 16:58:13 -6.130215 0.000020 LBFGSLineSearch: 11 16:58:17 -6.130215 0.000001 Minimization converged after 11 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:58:25 -4.900211 0.246002 LBFGSLineSearch: 1 16:58:26 -4.908033 0.064516 LBFGSLineSearch: 2 16:58:26 -4.908445 0.031315 LBFGSLineSearch: 3 16:58:26 -4.908493 0.006697 LBFGSLineSearch: 4 16:58:29 -4.908497 0.004542 LBFGSLineSearch: 5 16:58:32 -4.908498 0.002312 LBFGSLineSearch: 6 16:58:35 -4.908499 0.001841 LBFGSLineSearch: 7 16:58:38 -4.908499 0.001339 LBFGSLineSearch: 8 16:58:42 -4.908499 0.001546 LBFGSLineSearch: 9 16:58:46 -4.908499 0.000099 LBFGSLineSearch: 10 16:58:50 -4.908499 0.000000 Minimization converged after 10 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:58:58 -3.546274 0.272445 LBFGSLineSearch: 1 16:58:59 -3.555616 0.063241 LBFGSLineSearch: 2 16:58:59 -3.555994 0.034297 LBFGSLineSearch: 3 16:59:00 -3.556046 0.007499 LBFGSLineSearch: 4 16:59:02 -3.556051 0.004865 LBFGSLineSearch: 5 16:59:04 -3.556053 0.002353 LBFGSLineSearch: 6 16:59:06 -3.556053 0.001907 LBFGSLineSearch: 7 16:59:07 -3.556053 0.001366 LBFGSLineSearch: 8 16:59:09 -3.556053 0.001669 LBFGSLineSearch: 9 16:59:11 -3.556053 0.000090 LBFGSLineSearch: 10 16:59:13 -3.556053 0.000000 Minimization converged after 10 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:59:20 -2.048715 0.301468 LBFGSLineSearch: 1 16:59:21 -2.059818 0.060103 LBFGSLineSearch: 2 16:59:24 -2.060150 0.037258 LBFGSLineSearch: 3 16:59:27 -2.060197 0.018971 LBFGSLineSearch: 4 16:59:31 -2.060212 0.005468 LBFGSLineSearch: 5 16:59:33 -2.060213 0.003246 LBFGSLineSearch: 6 16:59:36 -2.060213 0.001766 LBFGSLineSearch: 7 16:59:37 -2.060214 0.001682 LBFGSLineSearch: 8 16:59:38 -2.060214 0.000574 LBFGSLineSearch: 9 16:59:40 -2.060214 0.000135 LBFGSLineSearch: 10 16:59:44 -2.060214 0.000000 Minimization converged after 10 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 16:59:51 -0.393795 0.333284 LBFGSLineSearch: 1 16:59:54 -0.406919 0.061348 LBFGSLineSearch: 2 16:59:58 -0.407201 0.040055 LBFGSLineSearch: 3 17:00:01 -0.407256 0.015650 LBFGSLineSearch: 4 17:00:04 -0.407266 0.005827 LBFGSLineSearch: 5 17:00:07 -0.407268 0.002928 LBFGSLineSearch: 6 17:00:09 -0.407268 0.001741 LBFGSLineSearch: 7 17:00:11 -0.407268 0.001737 LBFGSLineSearch: 8 17:00:15 -0.407269 0.000494 LBFGSLineSearch: 9 17:00:18 -0.407269 0.000102 LBFGSLineSearch: 10 17:00:21 -0.407269 0.000001 Minimization converged after 10 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:00:30 1.433348 0.368123 LBFGSLineSearch: 1 17:00:31 1.417925 0.072810 LBFGSLineSearch: 2 17:00:31 1.417682 0.042489 LBFGSLineSearch: 3 17:00:33 1.417620 0.008962 LBFGSLineSearch: 4 17:00:34 1.417615 0.006042 LBFGSLineSearch: 5 17:00:35 1.417614 0.001841 LBFGSLineSearch: 6 17:00:37 1.417614 0.001359 LBFGSLineSearch: 7 17:00:40 1.417613 0.000757 LBFGSLineSearch: 8 17:00:42 1.417613 0.000194 LBFGSLineSearch: 9 17:00:42 1.417613 0.000018 LBFGSLineSearch: 10 17:00:44 1.417613 0.000000 Minimization converged after 10 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:00:51 3.448766 0.406230 LBFGSLineSearch: 1 17:00:54 3.430759 0.086473 LBFGSLineSearch: 2 17:00:55 3.430519 0.044289 LBFGSLineSearch: 3 17:00:58 3.430456 0.011448 LBFGSLineSearch: 4 17:00:59 3.430452 0.001390 LBFGSLineSearch: 5 17:00:59 3.430452 0.001743 LBFGSLineSearch: 6 17:01:01 3.430452 0.000369 LBFGSLineSearch: 7 17:01:02 3.430452 0.000000 Minimization converged after 7 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:01:08 5.669780 0.447866 LBFGSLineSearch: 1 17:01:11 5.648891 0.100464 LBFGSLineSearch: 2 17:01:12 5.648597 0.045157 LBFGSLineSearch: 3 17:01:13 5.648539 0.011988 LBFGSLineSearch: 4 17:01:17 5.648535 0.005431 LBFGSLineSearch: 5 17:01:19 5.648534 0.001397 LBFGSLineSearch: 6 17:01:21 5.648534 0.000979 LBFGSLineSearch: 7 17:01:21 5.648534 0.000512 LBFGSLineSearch: 8 17:01:22 5.648534 0.000064 LBFGSLineSearch: 9 17:01:22 5.648534 0.000001 Minimization converged after 9 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:01:28 8.115063 0.493306 LBFGSLineSearch: 1 17:01:30 8.090907 0.113576 LBFGSLineSearch: 2 17:01:31 8.090552 0.044683 LBFGSLineSearch: 3 17:01:33 8.090499 0.012260 LBFGSLineSearch: 4 17:01:35 8.090496 0.004898 LBFGSLineSearch: 5 17:01:37 8.090495 0.001163 LBFGSLineSearch: 6 17:01:39 8.090495 0.001237 LBFGSLineSearch: 7 17:01:40 8.090495 0.000631 LBFGSLineSearch: 8 17:01:43 8.090495 0.000028 LBFGSLineSearch: 9 17:01:43 8.090495 0.000000 Minimization converged after 9 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:01:50 10.804722 0.542846 LBFGSLineSearch: 1 17:01:54 10.776874 0.128188 LBFGSLineSearch: 2 17:01:58 10.776448 0.042262 LBFGSLineSearch: 3 17:02:02 10.776404 0.012247 LBFGSLineSearch: 4 17:02:05 10.776400 0.003727 LBFGSLineSearch: 5 17:02:07 10.776400 0.000836 LBFGSLineSearch: 6 17:02:10 10.776400 0.001173 LBFGSLineSearch: 7 17:02:11 10.776400 0.000049 LBFGSLineSearch: 8 17:02:13 10.776400 0.000000 Minimization converged after 8 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:02:19 13.760384 0.596797 LBFGSLineSearch: 1 17:02:20 13.728376 0.144416 LBFGSLineSearch: 2 17:02:20 13.727873 0.037202 LBFGSLineSearch: 3 17:02:21 13.727837 0.011868 LBFGSLineSearch: 4 17:02:21 13.727833 0.001610 LBFGSLineSearch: 5 17:02:21 13.727833 0.000418 LBFGSLineSearch: 6 17:02:21 13.727833 0.000369 LBFGSLineSearch: 7 17:02:21 13.727833 0.000310 LBFGSLineSearch: 8 17:02:22 13.727833 0.000000 Minimization converged after 8 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:02:28 17.005293 0.655492 LBFGSLineSearch: 1 17:02:29 16.968609 0.162376 LBFGSLineSearch: 2 17:02:29 16.968027 0.028660 LBFGSLineSearch: 3 17:02:30 16.967994 0.011034 LBFGSLineSearch: 4 17:02:34 16.967991 0.000129 LBFGSLineSearch: 5 17:02:37 16.967991 0.000138 LBFGSLineSearch: 6 17:02:38 16.967991 0.000049 LBFGSLineSearch: 7 17:02:42 16.967991 0.000000 Minimization converged after 7 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:02:48 20.564402 0.719282 LBFGSLineSearch: 1 17:02:52 20.522476 0.182187 LBFGSLineSearch: 2 17:02:54 20.521819 0.047724 LBFGSLineSearch: 3 17:02:58 20.521779 0.009646 LBFGSLineSearch: 4 17:03:00 20.521776 0.000933 LBFGSLineSearch: 5 17:03:02 20.521776 0.000421 LBFGSLineSearch: 6 17:03:05 20.521776 0.000019 LBFGSLineSearch: 7 17:03:08 20.521776 0.000000 Minimization converged after 7 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:03:13 24.464478 0.788540 LBFGSLineSearch: 1 17:03:13 24.416688 0.203964 LBFGSLineSearch: 2 17:03:14 24.415967 0.073551 LBFGSLineSearch: 3 17:03:14 24.415901 0.007594 LBFGSLineSearch: 4 17:03:15 24.415898 0.001722 LBFGSLineSearch: 5 17:03:16 24.415898 0.001683 LBFGSLineSearch: 6 17:03:18 24.415898 0.000121 LBFGSLineSearch: 7 17:03:20 24.415898 0.000000 Minimization converged after 7 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:03:25 28.734198 0.863660 LBFGSLineSearch: 1 17:03:25 28.679865 0.227820 LBFGSLineSearch: 2 17:03:26 28.679105 0.106734 LBFGSLineSearch: 3 17:03:26 28.678980 0.006806 LBFGSLineSearch: 4 17:03:26 28.678979 0.002849 LBFGSLineSearch: 5 17:03:26 28.678978 0.002667 LBFGSLineSearch: 6 17:03:27 28.678978 0.000048 LBFGSLineSearch: 7 17:03:27 28.678978 0.000000 Minimization converged after 7 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:03:32 33.404264 0.945057 LBFGSLineSearch: 1 17:03:32 33.342646 0.253866 LBFGSLineSearch: 2 17:03:32 33.341890 0.148648 LBFGSLineSearch: 3 17:03:32 33.341655 0.006363 LBFGSLineSearch: 4 17:03:32 33.341654 0.004290 LBFGSLineSearch: 5 17:03:32 33.341653 0.004484 LBFGSLineSearch: 6 17:03:32 33.341652 0.000006 Minimization converged after 6 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:03:37 38.507511 1.033172 LBFGSLineSearch: 1 17:03:37 38.437797 0.282193 LBFGSLineSearch: 2 17:03:37 38.436765 0.055193 LBFGSLineSearch: 3 17:03:37 38.436693 0.006315 LBFGSLineSearch: 4 17:03:37 38.436690 0.004773 LBFGSLineSearch: 5 17:03:37 38.436689 0.001062 LBFGSLineSearch: 6 17:03:37 38.436689 0.000025 LBFGSLineSearch: 7 17:03:38 38.436689 0.000000 Minimization converged after 7 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:03:42 44.079023 1.128467 LBFGSLineSearch: 1 17:03:43 44.000328 0.312933 LBFGSLineSearch: 2 17:03:43 43.999186 0.060333 LBFGSLineSearch: 3 17:03:43 43.999103 0.009014 LBFGSLineSearch: 4 17:03:43 43.999100 0.006617 LBFGSLineSearch: 5 17:03:43 43.999096 0.000063 LBFGSLineSearch: 6 17:03:43 43.999096 0.000000 Minimization converged after 6 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:03:48 50.156247 1.231430 LBFGSLineSearch: 1 17:03:48 50.067609 0.346108 LBFGSLineSearch: 2 17:03:48 50.066349 0.066068 LBFGSLineSearch: 3 17:03:48 50.066257 0.012207 LBFGSLineSearch: 4 17:03:48 50.066252 0.010016 LBFGSLineSearch: 5 17:03:48 50.066247 0.010146 LBFGSLineSearch: 6 17:03:48 50.066244 0.000010 LBFGSLineSearch: 7 17:03:48 50.066244 0.000000 Minimization converged after 7 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:03:52 56.779122 1.342576 LBFGSLineSearch: 1 17:03:53 56.679514 0.381348 LBFGSLineSearch: 2 17:03:53 56.678129 0.077241 LBFGSLineSearch: 3 17:03:53 56.678031 0.019808 LBFGSLineSearch: 4 17:03:53 56.678021 0.012586 LBFGSLineSearch: 5 17:03:53 56.678014 0.012974 LBFGSLineSearch: 6 17:03:53 56.678009 0.000012 LBFGSLineSearch: 7 17:03:53 56.678009 0.000000 Minimization converged after 7 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:03:59 63.990290 1.462456 LBFGSLineSearch: 1 17:03:59 63.878657 0.418507 LBFGSLineSearch: 2 17:03:59 63.877144 0.083217 LBFGSLineSearch: 3 17:04:00 63.877041 0.029980 LBFGSLineSearch: 4 17:04:00 63.877023 0.015622 LBFGSLineSearch: 5 17:04:00 63.877011 0.016010 LBFGSLineSearch: 6 17:04:00 63.877005 0.000016 LBFGSLineSearch: 7 17:04:00 63.877005 0.000000 Minimization converged after 7 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:04:05 71.835396 1.591678 LBFGSLineSearch: 1 17:04:05 71.710604 0.457582 LBFGSLineSearch: 2 17:04:05 71.708958 0.089088 LBFGSLineSearch: 3 17:04:05 71.708855 0.042115 LBFGSLineSearch: 4 17:04:06 71.708824 0.018985 LBFGSLineSearch: 5 17:04:06 71.708807 0.019210 LBFGSLineSearch: 6 17:04:06 71.708800 0.008196 LBFGSLineSearch: 7 17:04:06 71.708799 0.000003 Minimization converged after 7 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:04:11 80.363239 1.730887 LBFGSLineSearch: 1 17:04:11 80.224108 0.497388 LBFGSLineSearch: 2 17:04:11 80.222334 0.094927 LBFGSLineSearch: 3 17:04:11 80.222203 0.029475 LBFGSLineSearch: 4 17:04:12 80.222162 0.012822 LBFGSLineSearch: 5 17:04:12 80.222156 0.001845 LBFGSLineSearch: 6 17:04:12 80.222156 0.000001 Minimization converged after 6 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:04:16 89.626153 1.880800 LBFGSLineSearch: 1 17:04:16 89.471422 0.537437 LBFGSLineSearch: 2 17:04:16 89.469532 0.100949 LBFGSLineSearch: 3 17:04:17 89.469395 0.033948 LBFGSLineSearch: 4 17:04:17 89.469345 0.014888 LBFGSLineSearch: 5 17:04:17 89.469337 0.002292 LBFGSLineSearch: 6 17:04:17 89.469337 0.000001 Minimization converged after 6 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:04:21 99.680209 2.042175 LBFGSLineSearch: 1 17:04:21 99.508473 0.578117 LBFGSLineSearch: 2 17:04:22 99.506474 0.106747 LBFGSLineSearch: 3 17:04:22 99.506331 0.037971 LBFGSLineSearch: 4 17:04:22 99.506273 0.016413 LBFGSLineSearch: 5 17:04:22 99.506264 0.002523 LBFGSLineSearch: 6 17:04:22 99.506264 0.000001 Minimization converged after 6 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:04:26 110.585273 2.215802 LBFGSLineSearch: 1 17:04:26 110.432792 1.039302 LBFGSLineSearch: 2 17:04:26 110.405961 1.296976 LBFGSLineSearch: 3 17:04:27 110.394676 0.285116 LBFGSLineSearch: 4 17:04:27 110.392831 0.114600 LBFGSLineSearch: 5 17:04:27 110.392682 0.047017 LBFGSLineSearch: 6 17:04:27 110.392646 0.024528 LBFGSLineSearch: 7 17:04:28 110.392632 0.013092 LBFGSLineSearch: 8 17:04:28 110.392627 0.003522 LBFGSLineSearch: 9 17:04:28 110.392627 0.000002 Minimization converged after 9 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:04:33 122.405066 2.402487 LBFGSLineSearch: 1 17:04:33 122.230063 1.044188 LBFGSLineSearch: 2 17:04:33 122.201043 0.913796 LBFGSLineSearch: 3 17:04:34 122.192123 0.090606 LBFGSLineSearch: 4 17:04:34 122.191988 0.031015 LBFGSLineSearch: 5 17:04:34 122.191936 0.013195 LBFGSLineSearch: 6 17:04:34 122.191934 0.000325 LBFGSLineSearch: 7 17:04:35 122.191934 0.000002 Minimization converged after 7 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:04:39 135.207156 2.603045 LBFGSLineSearch: 1 17:04:39 135.006960 1.037079 LBFGSLineSearch: 2 17:04:39 134.981716 0.937408 LBFGSLineSearch: 3 17:04:39 134.971763 0.112723 LBFGSLineSearch: 4 17:04:39 134.971574 0.034022 LBFGSLineSearch: 5 17:04:39 134.971517 0.016184 LBFGSLineSearch: 6 17:04:40 134.971515 0.000347 LBFGSLineSearch: 7 17:04:40 134.971515 0.000003 Minimization converged after 7 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:04:46 149.062905 2.818279 LBFGSLineSearch: 1 17:04:47 148.834647 1.015637 LBFGSLineSearch: 2 17:04:47 148.813431 0.930257 LBFGSLineSearch: 3 17:04:47 148.802800 0.139321 LBFGSLineSearch: 4 17:04:48 148.802533 0.038021 LBFGSLineSearch: 5 17:04:48 148.802466 0.016489 LBFGSLineSearch: 6 17:04:48 148.802464 0.000169 LBFGSLineSearch: 7 17:04:48 148.802464 0.000002 Minimization converged after 7 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:04:52 164.047338 3.048975 LBFGSLineSearch: 1 17:04:52 163.787946 0.977975 LBFGSLineSearch: 2 17:04:52 163.770734 0.890214 LBFGSLineSearch: 3 17:04:52 163.759949 0.178615 LBFGSLineSearch: 4 17:04:52 163.759565 0.043520 LBFGSLineSearch: 5 17:04:53 163.759485 0.014959 LBFGSLineSearch: 6 17:04:53 163.759483 0.000163 LBFGSLineSearch: 7 17:04:53 163.759483 0.000000 Minimization converged after 7 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:04:57 180.238846 3.295873 LBFGSLineSearch: 1 17:04:57 179.945037 0.922434 LBFGSLineSearch: 2 17:04:58 179.931511 0.819434 LBFGSLineSearch: 3 17:04:58 179.921239 0.227110 LBFGSLineSearch: 4 17:04:58 179.920683 0.050846 LBFGSLineSearch: 5 17:04:58 179.920583 0.012439 LBFGSLineSearch: 6 17:04:58 179.920582 0.000232 LBFGSLineSearch: 7 17:04:58 179.920582 0.000000 Minimization converged after 7 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:05:02 197.718737 3.559631 LBFGSLineSearch: 1 17:05:03 197.387003 0.847658 LBFGSLineSearch: 2 17:05:03 197.376583 0.727081 LBFGSLineSearch: 3 17:05:03 197.367559 0.281565 LBFGSLineSearch: 4 17:05:03 197.366754 0.060397 LBFGSLineSearch: 5 17:05:03 197.366626 0.010155 LBFGSLineSearch: 6 17:05:03 197.366625 0.000202 LBFGSLineSearch: 7 17:05:03 197.366625 0.000000 Minimization converged after 7 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:05:08 216.570602 3.840795 LBFGSLineSearch: 1 17:05:08 216.197184 0.879161 LBFGSLineSearch: 2 17:05:08 216.189125 0.629478 LBFGSLineSearch: 3 17:05:08 216.181987 0.323114 LBFGSLineSearch: 4 17:05:08 216.180861 0.071167 LBFGSLineSearch: 5 17:05:08 216.180695 0.018778 LBFGSLineSearch: 6 17:05:08 216.180693 0.000199 LBFGSLineSearch: 7 17:05:08 216.180693 0.000001 Minimization converged after 7 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:05:12 236.879442 4.139750 LBFGSLineSearch: 1 17:05:13 236.460281 1.025342 LBFGSLineSearch: 2 17:05:13 236.453793 0.546741 LBFGSLineSearch: 3 17:05:13 236.448853 0.345264 LBFGSLineSearch: 4 17:05:13 236.447412 0.089363 LBFGSLineSearch: 5 17:05:13 236.447190 0.008098 LBFGSLineSearch: 6 17:05:13 236.447190 0.000113 LBFGSLineSearch: 7 17:05:14 236.447190 0.000000 Minimization converged after 7 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:05:18 258.730500 4.456662 LBFGSLineSearch: 1 17:05:18 258.261161 1.200777 LBFGSLineSearch: 2 17:05:18 258.255502 0.497060 LBFGSLineSearch: 3 17:05:18 258.252522 0.294146 LBFGSLineSearch: 4 17:05:18 258.250958 0.111967 LBFGSLineSearch: 5 17:05:19 258.250665 0.006941 LBFGSLineSearch: 6 17:05:19 258.250665 0.000089 LBFGSLineSearch: 7 17:05:19 258.250665 0.000000 Minimization converged after 7 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:05:23 282.207731 4.791413 LBFGSLineSearch: 1 17:05:23 281.683285 1.410895 LBFGSLineSearch: 2 17:05:23 281.677796 0.491992 LBFGSLineSearch: 3 17:05:23 281.676037 0.266116 LBFGSLineSearch: 4 17:05:24 281.674777 0.184475 LBFGSLineSearch: 5 17:05:24 281.674400 0.083982 LBFGSLineSearch: 6 17:05:24 281.674285 0.016173 LBFGSLineSearch: 7 17:05:24 281.674271 0.004278 LBFGSLineSearch: 8 17:05:24 281.674271 0.000402 LBFGSLineSearch: 9 17:05:24 281.674271 0.000010 LBFGSLineSearch: 10 17:05:24 281.674271 0.000000 Minimization converged after 10 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:05:29 307.391840 5.143514 LBFGSLineSearch: 1 17:05:29 306.806714 1.661173 LBFGSLineSearch: 2 17:05:29 306.800808 0.535289 LBFGSLineSearch: 3 17:05:29 306.799463 0.221035 LBFGSLineSearch: 4 17:05:29 306.798234 0.150817 LBFGSLineSearch: 5 17:05:29 306.797854 0.068634 LBFGSLineSearch: 6 17:05:29 306.797792 0.005235 LBFGSLineSearch: 7 17:05:29 306.797791 0.000504 LBFGSLineSearch: 8 17:05:29 306.797791 0.000011 LBFGSLineSearch: 9 17:05:30 306.797791 0.000000 Minimization converged after 9 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:05:33 334.357838 5.512009 LBFGSLineSearch: 1 17:05:34 333.705642 1.956310 LBFGSLineSearch: 2 17:05:34 333.698776 0.625224 LBFGSLineSearch: 3 17:05:34 333.697232 0.239953 LBFGSLineSearch: 4 17:05:34 333.695240 0.048700 LBFGSLineSearch: 5 17:05:35 333.695207 0.001621 LBFGSLineSearch: 6 17:05:35 333.695207 0.000007 Minimization converged after 6 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:05:39 363.172086 5.895376 LBFGSLineSearch: 1 17:05:40 362.445459 2.298750 LBFGSLineSearch: 2 17:05:40 362.437141 0.759348 LBFGSLineSearch: 3 17:05:40 362.434882 0.400459 LBFGSLineSearch: 4 17:05:41 362.432049 0.124079 LBFGSLineSearch: 5 17:05:41 362.431786 0.019961 LBFGSLineSearch: 6 17:05:41 362.431779 0.000042 LBFGSLineSearch: 7 17:05:41 362.431779 0.000000 Minimization converged after 7 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:05:46 393.888911 6.291427 LBFGSLineSearch: 1 17:05:46 393.079514 2.686304 LBFGSLineSearch: 2 17:05:47 393.069330 0.940876 LBFGSLineSearch: 3 17:05:47 393.065861 0.575933 LBFGSLineSearch: 4 17:05:47 393.061996 0.167833 LBFGSLineSearch: 5 17:05:47 393.060855 0.060190 LBFGSLineSearch: 6 17:05:47 393.060783 0.006856 LBFGSLineSearch: 7 17:05:47 393.060782 0.000627 LBFGSLineSearch: 8 17:05:47 393.060782 0.000010 LBFGSLineSearch: 9 17:05:47 393.060782 0.000000 Minimization converged after 9 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:05:52 426.547109 6.697265 Failed to get energy or crystal structure at pressure 2047.9999999999984 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:05:53 -16.882403 0.000708 LBFGSLineSearch: 1 17:05:53 -16.882403 0.000086 LBFGSLineSearch: 2 17:05:53 -16.882403 0.000022 LBFGSLineSearch: 3 17:05:53 -16.882403 0.000019 LBFGSLineSearch: 4 17:05:53 -16.882403 0.000009 Minimization converged after 4 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:05:58 -17.171823 0.057883 LBFGSLineSearch: 1 17:05:59 -17.172579 0.007864 LBFGSLineSearch: 2 17:05:59 -17.172587 0.002086 LBFGSLineSearch: 3 17:05:59 -17.172587 0.000896 LBFGSLineSearch: 4 17:05:59 -17.172587 0.000740 LBFGSLineSearch: 5 17:05:59 -17.172587 0.000873 LBFGSLineSearch: 6 17:05:59 -17.172587 0.000136 LBFGSLineSearch: 7 17:05:59 -17.172587 0.000000 Minimization converged after 7 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:06:04 -17.463543 0.058191 LBFGSLineSearch: 1 17:06:04 -17.464322 0.007810 LBFGSLineSearch: 2 17:06:05 -17.464330 0.002092 LBFGSLineSearch: 3 17:06:05 -17.464330 0.000960 LBFGSLineSearch: 4 17:06:05 -17.464330 0.000768 LBFGSLineSearch: 5 17:06:05 -17.464330 0.000919 LBFGSLineSearch: 6 17:06:05 -17.464331 0.000130 LBFGSLineSearch: 7 17:06:05 -17.464331 0.000000 Minimization converged after 7 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:06:10 -17.756870 0.058508 LBFGSLineSearch: 1 17:06:10 -17.757673 0.007750 LBFGSLineSearch: 2 17:06:10 -17.757681 0.002098 LBFGSLineSearch: 3 17:06:10 -17.757682 0.001027 LBFGSLineSearch: 4 17:06:10 -17.757682 0.000797 LBFGSLineSearch: 5 17:06:10 -17.757682 0.000978 LBFGSLineSearch: 6 17:06:10 -17.757682 0.000106 LBFGSLineSearch: 7 17:06:10 -17.757683 0.000000 Minimization converged after 7 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:06:14 -18.051856 0.058835 LBFGSLineSearch: 1 17:06:15 -18.052686 0.007688 LBFGSLineSearch: 2 17:06:15 -18.052694 0.002041 LBFGSLineSearch: 3 17:06:15 -18.052695 0.000973 LBFGSLineSearch: 4 17:06:16 -18.052695 0.000819 LBFGSLineSearch: 5 17:06:16 -18.052695 0.001271 LBFGSLineSearch: 6 17:06:16 -18.052695 0.000113 LBFGSLineSearch: 7 17:06:16 -18.052695 0.000000 Minimization converged after 7 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:06:20 -18.348557 0.059173 LBFGSLineSearch: 1 17:06:20 -18.349415 0.007623 LBFGSLineSearch: 2 17:06:20 -18.349424 0.001948 LBFGSLineSearch: 3 17:06:20 -18.349424 0.001067 LBFGSLineSearch: 4 17:06:20 -18.349425 0.000835 LBFGSLineSearch: 5 17:06:21 -18.349425 0.001081 LBFGSLineSearch: 6 17:06:21 -18.349425 0.000058 LBFGSLineSearch: 7 17:06:21 -18.349425 0.000000 Minimization converged after 7 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:06:25 -18.647033 0.059522 LBFGSLineSearch: 1 17:06:25 -18.647922 0.007554 LBFGSLineSearch: 2 17:06:25 -18.647931 0.002021 LBFGSLineSearch: 3 17:06:25 -18.647932 0.001529 LBFGSLineSearch: 4 17:06:25 -18.647932 0.000973 LBFGSLineSearch: 5 17:06:25 -18.647932 0.000872 LBFGSLineSearch: 6 17:06:25 -18.647932 0.001630 LBFGSLineSearch: 7 17:06:25 -18.647933 0.000090 LBFGSLineSearch: 8 17:06:25 -18.647933 0.000000 Minimization converged after 8 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:06:30 -18.947350 0.059884 LBFGSLineSearch: 1 17:06:30 -18.948272 0.007482 LBFGSLineSearch: 2 17:06:30 -18.948281 0.002168 LBFGSLineSearch: 3 17:06:30 -18.948281 0.001948 LBFGSLineSearch: 4 17:06:30 -18.948282 0.000927 LBFGSLineSearch: 5 17:06:30 -18.948282 0.000235 LBFGSLineSearch: 6 17:06:30 -18.948282 0.000001 Minimization converged after 6 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:06:34 -19.249576 0.060259 LBFGSLineSearch: 1 17:06:34 -19.250534 0.007405 LBFGSLineSearch: 2 17:06:34 -19.250543 0.002330 LBFGSLineSearch: 3 17:06:34 -19.250543 0.002207 LBFGSLineSearch: 4 17:06:34 -19.250544 0.000988 LBFGSLineSearch: 5 17:06:34 -19.250545 0.000270 LBFGSLineSearch: 6 17:06:34 -19.250545 0.000001 Minimization converged after 6 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:06:40 -19.553789 0.060649 LBFGSLineSearch: 1 17:06:40 -19.554785 0.007322 LBFGSLineSearch: 2 17:06:40 -19.554794 0.002503 LBFGSLineSearch: 3 17:06:40 -19.554794 0.002372 LBFGSLineSearch: 4 17:06:40 -19.554795 0.001117 LBFGSLineSearch: 5 17:06:40 -19.554796 0.000303 LBFGSLineSearch: 6 17:06:40 -19.554796 0.000001 Minimization converged after 6 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:06:44 -19.860069 0.061055 LBFGSLineSearch: 1 17:06:44 -19.861107 0.007231 LBFGSLineSearch: 2 17:06:45 -19.861116 0.002693 LBFGSLineSearch: 3 17:06:45 -19.861117 0.002486 LBFGSLineSearch: 4 17:06:45 -19.861118 0.001267 LBFGSLineSearch: 5 17:06:45 -19.861119 0.000338 LBFGSLineSearch: 6 17:06:45 -19.861119 0.000001 Minimization converged after 6 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:06:49 -20.168507 0.061478 LBFGSLineSearch: 1 17:06:49 -20.169591 0.007132 LBFGSLineSearch: 2 17:06:50 -20.169601 0.002907 LBFGSLineSearch: 3 17:06:50 -20.169601 0.002574 LBFGSLineSearch: 4 17:06:50 -20.169603 0.001420 LBFGSLineSearch: 5 17:06:50 -20.169603 0.002406 LBFGSLineSearch: 6 17:06:50 -20.169604 0.000006 Minimization converged after 6 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:06:54 -20.479203 0.061920 LBFGSLineSearch: 1 17:06:55 -20.480337 0.007029 LBFGSLineSearch: 2 17:06:55 -20.480347 0.003150 LBFGSLineSearch: 3 17:06:55 -20.480348 0.002653 LBFGSLineSearch: 4 17:06:55 -20.480349 0.001530 LBFGSLineSearch: 5 17:06:55 -20.480349 0.001598 LBFGSLineSearch: 6 17:06:55 -20.480350 0.002553 LBFGSLineSearch: 7 17:06:56 -20.480351 0.000294 LBFGSLineSearch: 8 17:06:56 -20.480351 0.000000 Minimization converged after 8 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:07:01 -20.792265 0.062383 LBFGSLineSearch: 1 17:07:01 -20.793455 0.007222 LBFGSLineSearch: 2 17:07:01 -20.793465 0.003403 LBFGSLineSearch: 3 17:07:01 -20.793466 0.002733 LBFGSLineSearch: 4 17:07:02 -20.793467 0.001658 LBFGSLineSearch: 5 17:07:02 -20.793468 0.001844 LBFGSLineSearch: 6 17:07:02 -20.793468 0.002783 LBFGSLineSearch: 7 17:07:02 -20.793470 0.000006 Minimization converged after 7 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:07:07 -21.107814 0.062870 LBFGSLineSearch: 1 17:07:07 -21.109066 0.007551 LBFGSLineSearch: 2 17:07:07 -21.109077 0.003711 LBFGSLineSearch: 3 17:07:07 -21.109078 0.002821 LBFGSLineSearch: 4 17:07:07 -21.109080 0.002233 LBFGSLineSearch: 5 17:07:07 -21.109083 0.000421 LBFGSLineSearch: 6 17:07:07 -21.109083 0.000003 Minimization converged after 6 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:07:12 -21.425989 0.063380 LBFGSLineSearch: 1 17:07:12 -21.427309 0.007920 LBFGSLineSearch: 2 17:07:12 -21.427321 0.004052 LBFGSLineSearch: 3 17:07:12 -21.427322 0.003280 LBFGSLineSearch: 4 17:07:12 -21.427323 0.003266 LBFGSLineSearch: 5 17:07:12 -21.427326 0.002478 LBFGSLineSearch: 6 17:07:12 -21.427329 0.002684 LBFGSLineSearch: 7 17:07:12 -21.427329 0.000536 LBFGSLineSearch: 8 17:07:12 -21.427329 0.000000 Minimization converged after 8 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:07:17 -21.746942 0.063923 LBFGSLineSearch: 1 17:07:17 -21.748340 0.008361 LBFGSLineSearch: 2 17:07:17 -21.748353 0.004453 LBFGSLineSearch: 3 17:07:17 -21.748353 0.003597 LBFGSLineSearch: 4 17:07:17 -21.748355 0.003763 LBFGSLineSearch: 5 17:07:17 -21.748359 0.003042 LBFGSLineSearch: 6 17:07:18 -21.748360 0.003748 LBFGSLineSearch: 7 17:07:18 -21.748363 0.001519 LBFGSLineSearch: 8 17:07:18 -21.748364 0.000006 Minimization converged after 8 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:07:22 -22.070850 0.064503 LBFGSLineSearch: 1 17:07:22 -22.072338 0.008881 LBFGSLineSearch: 2 17:07:22 -22.072351 0.004938 LBFGSLineSearch: 3 17:07:22 -22.072352 0.003974 LBFGSLineSearch: 4 17:07:23 -22.072354 0.004433 LBFGSLineSearch: 5 17:07:23 -22.072360 0.003731 LBFGSLineSearch: 6 17:07:23 -22.072362 0.003239 LBFGSLineSearch: 7 17:07:23 -22.072363 0.004773 LBFGSLineSearch: 8 17:07:23 -22.072367 0.000036 LBFGSLineSearch: 9 17:07:23 -22.072367 0.000000 Minimization converged after 9 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:07:28 -22.397921 0.065111 LBFGSLineSearch: 1 17:07:28 -22.399510 0.009512 LBFGSLineSearch: 2 17:07:28 -22.399525 0.005526 LBFGSLineSearch: 3 17:07:28 -22.399526 0.004425 LBFGSLineSearch: 4 17:07:28 -22.399529 0.005367 LBFGSLineSearch: 5 17:07:28 -22.399539 0.004588 LBFGSLineSearch: 6 17:07:28 -22.399543 0.003723 LBFGSLineSearch: 7 17:07:29 -22.399545 0.004630 LBFGSLineSearch: 8 17:07:29 -22.399549 0.000612 LBFGSLineSearch: 9 17:07:29 -22.399549 0.000032 LBFGSLineSearch: 10 17:07:29 -22.399549 0.000000 Minimization converged after 10 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:07:34 -22.728402 0.065770 LBFGSLineSearch: 1 17:07:34 -22.730109 0.010296 LBFGSLineSearch: 2 17:07:34 -22.730126 0.006264 LBFGSLineSearch: 3 17:07:34 -22.730128 0.004976 LBFGSLineSearch: 4 17:07:35 -22.730131 0.006713 LBFGSLineSearch: 5 17:07:35 -22.730157 0.004286 LBFGSLineSearch: 6 17:07:35 -22.730165 0.001273 LBFGSLineSearch: 7 17:07:35 -22.730165 0.000078 LBFGSLineSearch: 8 17:07:35 -22.730165 0.000001 Minimization converged after 8 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:07:39 -23.062598 0.066488 LBFGSLineSearch: 1 17:07:39 -23.064448 0.011308 LBFGSLineSearch: 2 17:07:40 -23.064467 0.007225 LBFGSLineSearch: 3 17:07:40 -23.064470 0.005668 LBFGSLineSearch: 4 17:07:40 -23.064476 0.008780 LBFGSLineSearch: 5 17:07:40 -23.064532 0.004031 LBFGSLineSearch: 6 17:07:40 -23.064536 0.003783 LBFGSLineSearch: 7 17:07:40 -23.064539 0.001530 LBFGSLineSearch: 8 17:07:40 -23.064539 0.000195 LBFGSLineSearch: 9 17:07:40 -23.064539 0.000021 LBFGSLineSearch: 10 17:07:41 -23.064539 0.000001 Minimization converged after 10 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:07:47 -23.400927 0.067278 LBFGSLineSearch: 1 17:07:47 -23.402949 0.012792 LBFGSLineSearch: 2 17:07:47 -23.402974 0.008195 LBFGSLineSearch: 3 17:07:47 -23.402980 0.006873 LBFGSLineSearch: 4 17:07:47 -23.402989 0.012200 LBFGSLineSearch: 5 17:07:48 -23.403132 0.002635 LBFGSLineSearch: 6 17:07:48 -23.403133 0.001155 LBFGSLineSearch: 7 17:07:48 -23.403133 0.001182 LBFGSLineSearch: 8 17:07:48 -23.403134 0.000008 Minimization converged after 8 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:07:52 -23.744067 0.068184 LBFGSLineSearch: 1 17:07:52 -23.746297 0.018779 LBFGSLineSearch: 2 17:07:53 -23.746320 0.014107 LBFGSLineSearch: 3 17:07:53 -23.746340 0.010282 LBFGSLineSearch: 4 17:07:53 -23.746371 0.013732 LBFGSLineSearch: 5 17:07:53 -23.746718 0.010375 LBFGSLineSearch: 6 17:07:53 -23.746844 0.013177 LBFGSLineSearch: 7 17:07:53 -23.746865 0.010879 LBFGSLineSearch: 8 17:07:53 -23.746920 0.002608 LBFGSLineSearch: 9 17:07:53 -23.746922 0.000062 LBFGSLineSearch: 10 17:07:54 -23.746922 0.000004 Minimization converged after 10 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:07:58 -24.094250 0.069468 LBFGSLineSearch: 1 17:07:58 -24.096765 0.027530 LBFGSLineSearch: 2 17:07:58 -24.096861 0.018868 LBFGSLineSearch: 3 17:07:59 -24.096915 0.016591 LBFGSLineSearch: 4 17:07:59 -24.097086 0.031790 LBFGSLineSearch: 5 17:07:59 -24.097668 0.095366 LBFGSLineSearch: 6 17:07:59 -24.098526 0.041879 LBFGSLineSearch: 7 17:07:59 -24.098647 0.043852 LBFGSLineSearch: 8 17:07:59 -24.098939 0.033387 LBFGSLineSearch: 9 17:07:59 -24.099436 0.007695 LBFGSLineSearch: 10 17:07:59 -24.099469 0.000724 LBFGSLineSearch: 11 17:07:59 -24.099469 0.000022 LBFGSLineSearch: 12 17:07:59 -24.099469 0.000001 Minimization converged after 12 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:08:04 -24.456138 0.071334 LBFGSLineSearch: 1 17:08:04 -24.459056 0.038155 LBFGSLineSearch: 2 17:08:04 -24.459372 0.027783 LBFGSLineSearch: 3 17:08:04 -24.459500 0.027554 LBFGSLineSearch: 4 17:08:04 -24.459859 0.036302 LBFGSLineSearch: 5 17:08:04 -24.460101 0.016415 LBFGSLineSearch: 6 17:08:04 -24.460190 0.018679 LBFGSLineSearch: 7 17:08:04 -24.460218 0.012113 LBFGSLineSearch: 8 17:08:05 -24.460310 0.001235 LBFGSLineSearch: 9 17:08:05 -24.460311 0.000024 LBFGSLineSearch: 10 17:08:05 -24.460311 0.000010 LBFGSLineSearch: 11 17:08:05 -24.460311 0.000000 Minimization converged after 11 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:08:09 -24.825650 0.073068 LBFGSLineSearch: 1 17:08:09 -24.828967 0.047813 LBFGSLineSearch: 2 17:08:09 -24.829690 0.038246 LBFGSLineSearch: 3 17:08:09 -24.829908 0.038360 LBFGSLineSearch: 4 17:08:10 -24.830628 0.050528 LBFGSLineSearch: 5 17:08:10 -24.830933 0.061054 LBFGSLineSearch: 6 17:08:10 -24.831358 0.024253 LBFGSLineSearch: 7 17:08:10 -24.831410 0.023252 LBFGSLineSearch: 8 17:08:10 -24.831603 0.008211 LBFGSLineSearch: 9 17:08:11 -24.831627 0.002620 LBFGSLineSearch: 10 17:08:11 -24.831631 0.001163 LBFGSLineSearch: 11 17:08:11 -24.831631 0.000157 LBFGSLineSearch: 12 17:08:11 -24.831631 0.000008 Minimization converged after 12 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:08:15 -25.211635 0.076003 LBFGSLineSearch: 1 17:08:15 -25.217523 0.091664 LBFGSLineSearch: 2 17:08:16 -25.246104 0.413247 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 2 steps. Final forces: [[ 3.13380349e-31 -5.42790686e-31 -1.76211230e-30] [ 0.00000000e+00 0.00000000e+00 -4.21615182e-02] [ 0.00000000e+00 0.00000000e+00 4.21615182e-02] [ 1.56690174e-31 8.14186029e-31 3.98970260e-01] [ 1.56690174e-31 -8.14186029e-31 -3.98970260e-01]] Final stress: [8.30159880e-02 8.30159880e-02 6.88346923e-02 0.00000000e+00 0.00000000e+00 2.74395881e-17] Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 17:08:20 -25.657680 0.406878 LBFGSLineSearch: 1 17:08:21 -25.851684 1.202806 LBFGSLineSearch: 2 17:08:21 -25.972015 2.249210 LBFGSLineSearch: 3 17:08:21 -26.260368 2.100133 LBFGSLineSearch: 4 17:08:21 -26.685457 0.844288 LBFGSLineSearch: 5 17:08:21 -26.876106 5.014165 Failed to get energy or crystal structure at pressure -13.5 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')