Model name? Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_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)? [ { "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": 6.527677197771214, "source-unit": "angstrom", "si-unit": "m", "si-value": 6.527677197771214e-10 }, "parameter-names": { "source-value": [ "c/a", "x2", "y2" ] }, "parameter-values": { "source-value": [ 0.3918224397104896, 0.28000612621345644, 0.9217170402874257 ] }, "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-SM_652425777808_001-1753137614-tr", "path": "tr/TE_117939715366_003-and-SM_652425777808_001-1753137614-tr", "type": "tr", "_id": "TE_117939715366_003-and-SM_652425777808_001-1753137614-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": "Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001", "short-id": "SM_652425777808_001", "kimid-prefix": "Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC", "kimid-typecode": "sm", "kimid-number": "652425777808", "kimid-version": "001", "kimid-version-as-integer": 1, "name": "Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC", "type": "sm", "kimnum": "652425777808", "version": 1, "shortcode": "SM_652425777808", "kimcode": "Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001", "path": "sm/Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001", "approved": true, "_id": "Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001", "makeable": true, "subject": true, "driver": false, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#Fe-C)", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "Structural, elastic, and thermal properties of cementite (Fe3C) were studied using a modified embedded atom method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single-element potentials were used to develop a Fe-C alloy MEAM potential, using a statistics-based optimization scheme to reproduce structural and elastic properties of cementite, the interstitial energies of C in bcc Fe, and heat of formation of Fe-C alloys in L12 and B1 structures. The stability of cementite was investigated by molecular dynamics simulations at high temperatures. The nine single-crystal elastic constants for cementite were obtained by computing total energies for strained cells. Polycrystalline elastic moduli for cementite were calculated from the single-crystal elastic constants of cementite. The formation energies of (001), (010), and (100) surfaces of cementite were also calculated. The melting temperature and the variation of specific heat and volume with respect to temperature were investigated by performing a two-phase (solid/liquid) molecular dynamics simulation of cementite. The predictions of the potential are in good agreement with first-principles calculations and experiments.\n\n\nHISTORY:\n\nChanges in version 001:\n* Change ibar parameter in library file to be integer rather than float to avoid LAMMPS type check error", "developer": [ "b57192f1-da1b-4c05-a8b9-4edafd03d7c0", "fc94aa47-3bf9-4fef-9173-f436a3a30fba", "6f3ea8df-d324-4d28-b691-30ab97b958ee", "7a150073-c3ee-40e3-abd8-a1ab25f0d27a", "30eff733-b49f-4782-a4bc-4e4aac77e2eb", "05936d64-2312-402a-9873-5b6799e9f6db", "f4be9acd-d607-496c-852a-789b0f31a02e" ], "doi": "10.25950/c339c239", "domain": "openkim.org", "executables": [], "kim-api-version": "2.2", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "meam", "publication-year": "2021", "run-compatibility": "portable-models", "simulator-name": "LAMMPS", "simulator-potential": "meam", "source-citations": [ { "author": "Liyanage, Laalitha S. I. and Kim, Seong-Gon and Houze, Jeff and Kim, Sungho and Tschopp, Mark A. and Baskes, M. I. and Horstemeyer, M. F.", "doi": "10.1103/PhysRevB.89.094102", "issue": "9", "journal": "Phys. Rev. B", "month": "Mar", "numpages": "11", "pages": "094102", "publisher": "American Physical Society", "recordkey": "SM_652425777808_001a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Structural, elastic, and thermal properties of cementite (${\\mathrm{Fe}}_{3}C$) calculated using a modified embedded atom method", "url": "https://link.aps.org/doi/10.1103/PhysRevB.89.094102", "volume": "89", "year": "2014" } ], "species": [ "Fe", "C" ], "title": "LAMMPS MEAM potential for Fe-C developed by Liyanage et al. (2014) v001", "created_on": "2023-11-29 17:23:29.287488" }, "test": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "simulator-model": "Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001", "domain": "openkim.org", "test-result-id": "TE_117939715366_003-and-SM_652425777808_001-1753137614-tr", "created_on": "2025-07-21 23:05:15.671511", "dependencies": [] }, "created_on": "2025-07-21 23:05:15.671511", "inserted_on": "2025-07-21 23:09:00.506012", "latest": true } ] NOTE: The configuration you provided has a maximum force component 0.00011352539170212056 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 01:06:31 -21.767112 0.034021 LBFGSLineSearch: 1 01:06:32 -21.767359 0.015780 LBFGSLineSearch: 2 01:06:33 -21.767392 0.005221 LBFGSLineSearch: 3 01:06:34 -21.767401 0.004039 LBFGSLineSearch: 4 01:06:34 -21.767403 0.002115 LBFGSLineSearch: 5 01:06:35 -21.767403 0.002628 LBFGSLineSearch: 6 01:06:37 -21.767407 0.000003 Minimization converged after 6 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:06:46 -21.746653 0.004152 LBFGSLineSearch: 1 01:06:47 -21.746657 0.001928 LBFGSLineSearch: 2 01:06:47 -21.746657 0.000618 LBFGSLineSearch: 3 01:06:48 -21.746657 0.000261 LBFGSLineSearch: 4 01:06:48 -21.746657 0.000357 LBFGSLineSearch: 5 01:06:49 -21.746657 0.000000 Minimization converged after 5 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:06:56 -21.723372 0.004657 LBFGSLineSearch: 1 01:06:57 -21.723376 0.002162 LBFGSLineSearch: 2 01:06:57 -21.723377 0.000693 LBFGSLineSearch: 3 01:06:57 -21.723377 0.000290 LBFGSLineSearch: 4 01:06:58 -21.723377 0.000401 LBFGSLineSearch: 5 01:06:58 -21.723377 0.000018 LBFGSLineSearch: 6 01:06:59 -21.723377 0.000000 Minimization converged after 6 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:06 -21.697253 0.005225 LBFGSLineSearch: 1 01:07:08 -21.697258 0.002423 LBFGSLineSearch: 2 01:07:08 -21.697259 0.000777 LBFGSLineSearch: 3 01:07:08 -21.697259 0.000321 LBFGSLineSearch: 4 01:07:09 -21.697259 0.000447 LBFGSLineSearch: 5 01:07:09 -21.697259 0.000077 LBFGSLineSearch: 6 01:07:09 -21.697259 0.000000 Minimization converged after 6 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:17 -21.667951 0.005862 LBFGSLineSearch: 1 01:07:18 -21.667958 0.002715 LBFGSLineSearch: 2 01:07:18 -21.667959 0.000871 LBFGSLineSearch: 3 01:07:19 -21.667959 0.000355 LBFGSLineSearch: 4 01:07:19 -21.667959 0.000497 LBFGSLineSearch: 5 01:07:20 -21.667959 0.000139 LBFGSLineSearch: 6 01:07:20 -21.667959 0.000000 Minimization converged after 6 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:30 -21.635081 0.006576 LBFGSLineSearch: 1 01:07:31 -21.635090 0.003042 LBFGSLineSearch: 2 01:07:31 -21.635091 0.000976 LBFGSLineSearch: 3 01:07:31 -21.635092 0.000392 LBFGSLineSearch: 4 01:07:32 -21.635092 0.000552 LBFGSLineSearch: 5 01:07:32 -21.635092 0.000205 LBFGSLineSearch: 6 01:07:33 -21.635092 0.000000 Minimization converged after 6 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:41 -21.598211 0.007376 LBFGSLineSearch: 1 01:07:43 -21.598222 0.003408 LBFGSLineSearch: 2 01:07:45 -21.598224 0.001093 LBFGSLineSearch: 3 01:07:45 -21.598224 0.000432 LBFGSLineSearch: 4 01:07:46 -21.598225 0.000612 LBFGSLineSearch: 5 01:07:49 -21.598225 0.000274 LBFGSLineSearch: 6 01:07:50 -21.598225 0.000000 Minimization converged after 6 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:01 -21.556858 0.008273 LBFGSLineSearch: 1 01:08:04 -21.556872 0.003817 LBFGSLineSearch: 2 01:08:06 -21.556874 0.001224 LBFGSLineSearch: 3 01:08:09 -21.556875 0.000474 LBFGSLineSearch: 4 01:08:10 -21.556875 0.000676 LBFGSLineSearch: 5 01:08:11 -21.556875 0.000002 Minimization converged after 5 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:22 -21.510481 0.009279 LBFGSLineSearch: 1 01:08:25 -21.510499 0.004277 LBFGSLineSearch: 2 01:08:28 -21.510501 0.001370 LBFGSLineSearch: 3 01:08:30 -21.510502 0.000531 LBFGSLineSearch: 4 01:08:32 -21.510502 0.000747 LBFGSLineSearch: 5 01:08:33 -21.510502 0.000003 Minimization converged after 5 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:40 -21.458475 0.010406 LBFGSLineSearch: 1 01:08:41 -21.458497 0.004789 LBFGSLineSearch: 2 01:08:41 -21.458500 0.001533 LBFGSLineSearch: 3 01:08:43 -21.458501 0.000619 LBFGSLineSearch: 4 01:08:45 -21.458501 0.000827 LBFGSLineSearch: 5 01:08:47 -21.458502 0.000004 Minimization converged after 5 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:58 -21.400163 0.011669 LBFGSLineSearch: 1 01:08:59 -21.400191 0.005360 LBFGSLineSearch: 2 01:09:00 -21.400194 0.001715 LBFGSLineSearch: 3 01:09:01 -21.400196 0.000721 LBFGSLineSearch: 4 01:09:02 -21.400196 0.000914 LBFGSLineSearch: 5 01:09:04 -21.400196 0.000006 Minimization converged after 5 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:14 -21.334788 0.013083 LBFGSLineSearch: 1 01:09:15 -21.334823 0.005997 LBFGSLineSearch: 2 01:09:15 -21.334828 0.001918 LBFGSLineSearch: 3 01:09:16 -21.334829 0.000841 LBFGSLineSearch: 4 01:09:16 -21.334829 0.001011 LBFGSLineSearch: 5 01:09:16 -21.334830 0.000008 Minimization converged after 5 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:27 -21.261506 0.014667 LBFGSLineSearch: 1 01:09:29 -21.261550 0.006708 LBFGSLineSearch: 2 01:09:30 -21.261556 0.002144 LBFGSLineSearch: 3 01:09:31 -21.261558 0.000981 LBFGSLineSearch: 4 01:09:31 -21.261558 0.000955 LBFGSLineSearch: 5 01:09:32 -21.261558 0.001214 LBFGSLineSearch: 6 01:09:32 -21.261558 0.000211 LBFGSLineSearch: 7 01:09:32 -21.261558 0.000000 Minimization converged after 7 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:44 -21.179373 0.016437 LBFGSLineSearch: 1 01:09:45 -21.179428 0.007486 LBFGSLineSearch: 2 01:09:45 -21.179435 0.002396 LBFGSLineSearch: 3 01:09:46 -21.179437 0.001146 LBFGSLineSearch: 4 01:09:46 -21.179438 0.001066 LBFGSLineSearch: 5 01:09:46 -21.179438 0.001355 LBFGSLineSearch: 6 01:09:47 -21.179438 0.000251 LBFGSLineSearch: 7 01:09:47 -21.179438 0.000000 Minimization converged after 7 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:55 -21.087335 0.018421 LBFGSLineSearch: 1 01:09:56 -21.087404 0.008364 LBFGSLineSearch: 2 01:09:57 -21.087413 0.002676 LBFGSLineSearch: 3 01:09:58 -21.087416 0.001335 LBFGSLineSearch: 4 01:09:58 -21.087416 0.001189 LBFGSLineSearch: 5 01:09:58 -21.087416 0.001510 LBFGSLineSearch: 6 01:09:58 -21.087417 0.000289 LBFGSLineSearch: 7 01:09:59 -21.087417 0.000000 Minimization converged after 7 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:10 -20.984218 0.020640 LBFGSLineSearch: 1 01:10:11 -20.984304 0.009340 LBFGSLineSearch: 2 01:10:13 -20.984315 0.002986 LBFGSLineSearch: 3 01:10:16 -20.984318 0.001555 LBFGSLineSearch: 4 01:10:19 -20.984319 0.001325 LBFGSLineSearch: 5 01:10:20 -20.984319 0.001680 LBFGSLineSearch: 6 01:10:22 -20.984320 0.000328 LBFGSLineSearch: 7 01:10:22 -20.984320 0.000000 Minimization converged after 7 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:30 -20.868711 0.023122 LBFGSLineSearch: 1 01:10:31 -20.868819 0.010432 LBFGSLineSearch: 2 01:10:31 -20.868833 0.003366 LBFGSLineSearch: 3 01:10:32 -20.868836 0.002480 LBFGSLineSearch: 4 01:10:32 -20.868837 0.001409 LBFGSLineSearch: 5 01:10:33 -20.868837 0.001761 LBFGSLineSearch: 6 01:10:34 -20.868838 0.000730 LBFGSLineSearch: 7 01:10:35 -20.868839 0.000001 Minimization converged after 7 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:47 -20.739357 0.025896 LBFGSLineSearch: 1 01:10:48 -20.739491 0.011716 LBFGSLineSearch: 2 01:10:49 -20.739508 0.004118 LBFGSLineSearch: 3 01:10:50 -20.739510 0.003767 LBFGSLineSearch: 4 01:10:52 -20.739513 0.001679 LBFGSLineSearch: 5 01:10:53 -20.739515 0.000395 LBFGSLineSearch: 6 01:10:55 -20.739515 0.000002 Minimization converged after 6 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:05 -20.594532 0.028997 LBFGSLineSearch: 1 01:11:05 -20.594663 0.018150 LBFGSLineSearch: 2 01:11:05 -20.594708 0.009212 LBFGSLineSearch: 3 01:11:06 -20.594718 0.005451 LBFGSLineSearch: 4 01:11:06 -20.594720 0.003350 LBFGSLineSearch: 5 01:11:07 -20.594722 0.003729 LBFGSLineSearch: 6 01:11:07 -20.594724 0.003625 LBFGSLineSearch: 7 01:11:08 -20.594726 0.001453 LBFGSLineSearch: 8 01:11:08 -20.594728 0.000192 LBFGSLineSearch: 9 01:11:08 -20.594728 0.000000 Minimization converged after 9 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:19 -20.432429 0.032460 LBFGSLineSearch: 1 01:11:19 -20.432593 0.020181 LBFGSLineSearch: 2 01:11:21 -20.432648 0.010226 LBFGSLineSearch: 3 01:11:22 -20.432660 0.006037 LBFGSLineSearch: 4 01:11:22 -20.432663 0.003717 LBFGSLineSearch: 5 01:11:22 -20.432665 0.004141 LBFGSLineSearch: 6 01:11:23 -20.432667 0.004016 LBFGSLineSearch: 7 01:11:23 -20.432670 0.001615 LBFGSLineSearch: 8 01:11:24 -20.432672 0.000204 LBFGSLineSearch: 9 01:11:25 -20.432672 0.000000 Minimization converged after 9 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:35 -20.251043 0.036326 LBFGSLineSearch: 1 01:11:37 -20.251248 0.022414 LBFGSLineSearch: 2 01:11:38 -20.251315 0.011339 LBFGSLineSearch: 3 01:11:39 -20.251330 0.006677 LBFGSLineSearch: 4 01:11:40 -20.251333 0.004118 LBFGSLineSearch: 5 01:11:40 -20.251335 0.004593 LBFGSLineSearch: 6 01:11:42 -20.251338 0.004443 LBFGSLineSearch: 7 01:11:42 -20.251342 0.001793 LBFGSLineSearch: 8 01:11:45 -20.251345 0.000215 LBFGSLineSearch: 9 01:11:46 -20.251345 0.000000 Minimization converged after 9 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:58 -20.048148 0.040639 LBFGSLineSearch: 1 01:11:59 -20.048403 0.024863 LBFGSLineSearch: 2 01:12:01 -20.048484 0.012562 LBFGSLineSearch: 3 01:12:03 -20.048503 0.007382 LBFGSLineSearch: 4 01:12:04 -20.048507 0.004555 LBFGSLineSearch: 5 01:12:06 -20.048509 0.005086 LBFGSLineSearch: 6 01:12:06 -20.048513 0.004907 LBFGSLineSearch: 7 01:12:09 -20.048517 0.001988 LBFGSLineSearch: 8 01:12:12 -20.048520 0.000221 LBFGSLineSearch: 9 01:12:15 -20.048520 0.000000 Minimization converged after 9 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:26 -19.821274 0.045449 LBFGSLineSearch: 1 01:12:27 -19.821592 0.027540 LBFGSLineSearch: 2 01:12:28 -19.821690 0.013884 LBFGSLineSearch: 3 01:12:29 -19.821712 0.008133 LBFGSLineSearch: 4 01:12:29 -19.821717 0.005035 LBFGSLineSearch: 5 01:12:30 -19.821720 0.005630 LBFGSLineSearch: 6 01:12:31 -19.821724 0.005413 LBFGSLineSearch: 7 01:12:34 -19.821729 0.002202 LBFGSLineSearch: 8 01:12:36 -19.821733 0.000232 LBFGSLineSearch: 9 01:12:37 -19.821733 0.000000 Minimization converged after 9 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:47 -19.567686 0.050810 LBFGSLineSearch: 1 01:12:48 -19.568082 0.030469 LBFGSLineSearch: 2 01:12:48 -19.568200 0.015363 LBFGSLineSearch: 3 01:12:49 -19.568227 0.008989 LBFGSLineSearch: 4 01:12:52 -19.568233 0.005562 LBFGSLineSearch: 5 01:12:54 -19.568237 0.006226 LBFGSLineSearch: 6 01:12:57 -19.568242 0.005956 LBFGSLineSearch: 7 01:13:00 -19.568248 0.002440 LBFGSLineSearch: 8 01:13:02 -19.568253 0.000144 LBFGSLineSearch: 9 01:13:04 -19.568253 0.000000 Minimization converged after 9 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:15 -19.284361 0.056778 LBFGSLineSearch: 1 01:13:16 -19.284853 0.033583 LBFGSLineSearch: 2 01:13:17 -19.284992 0.016681 LBFGSLineSearch: 3 01:13:19 -19.285023 0.009777 LBFGSLineSearch: 4 01:13:19 -19.285031 0.006207 LBFGSLineSearch: 5 01:13:20 -19.285035 0.006960 LBFGSLineSearch: 6 01:13:22 -19.285042 0.006571 LBFGSLineSearch: 7 01:13:22 -19.285049 0.002754 LBFGSLineSearch: 8 01:13:25 -19.285055 0.000164 LBFGSLineSearch: 9 01:13:26 -19.285055 0.000001 Minimization converged after 9 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:35 -18.967947 0.063421 LBFGSLineSearch: 1 01:13:35 -18.968556 0.036880 LBFGSLineSearch: 2 01:13:36 -18.968717 0.017954 LBFGSLineSearch: 3 01:13:37 -18.968754 0.010692 LBFGSLineSearch: 4 01:13:38 -18.968763 0.006924 LBFGSLineSearch: 5 01:13:39 -18.968769 0.007786 LBFGSLineSearch: 6 01:13:40 -18.968778 0.007218 LBFGSLineSearch: 7 01:13:42 -18.968785 0.003123 LBFGSLineSearch: 8 01:13:43 -18.968793 0.000185 LBFGSLineSearch: 9 01:13:43 -18.968793 0.000000 Minimization converged after 9 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:54 -18.614740 0.070810 LBFGSLineSearch: 1 01:13:56 -18.615491 0.040356 LBFGSLineSearch: 2 01:13:56 -18.615677 0.019217 LBFGSLineSearch: 3 01:13:58 -18.615720 0.011745 LBFGSLineSearch: 4 01:13:58 -18.615731 0.007684 LBFGSLineSearch: 5 01:13:59 -18.615739 0.008675 LBFGSLineSearch: 6 01:14:00 -18.615749 0.007876 LBFGSLineSearch: 7 01:14:01 -18.615758 0.003541 LBFGSLineSearch: 8 01:14:03 -18.615768 0.000334 LBFGSLineSearch: 9 01:14:04 -18.615768 0.000001 Minimization converged after 9 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:13 -18.220650 0.079023 LBFGSLineSearch: 1 01:14:14 -18.221576 0.044066 LBFGSLineSearch: 2 01:14:14 -18.221787 0.020486 LBFGSLineSearch: 3 01:14:16 -18.221837 0.012910 LBFGSLineSearch: 4 01:14:16 -18.221854 0.010450 LBFGSLineSearch: 5 01:14:17 -18.221879 0.006401 LBFGSLineSearch: 6 01:14:17 -18.221882 0.004718 LBFGSLineSearch: 7 01:14:18 -18.221886 0.005601 LBFGSLineSearch: 8 01:14:19 -18.221896 0.000028 LBFGSLineSearch: 9 01:14:20 -18.221896 0.000000 Minimization converged after 9 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:31 -17.781171 0.088145 LBFGSLineSearch: 1 01:14:32 -17.782310 0.047711 LBFGSLineSearch: 2 01:14:34 -17.782546 0.021833 LBFGSLineSearch: 3 01:14:35 -17.782603 0.013810 LBFGSLineSearch: 4 01:14:36 -17.782624 0.011280 LBFGSLineSearch: 5 01:14:37 -17.782653 0.006212 LBFGSLineSearch: 6 01:14:38 -17.782655 0.005058 LBFGSLineSearch: 7 01:14:38 -17.782659 0.005913 LBFGSLineSearch: 8 01:14:38 -17.782670 0.000031 LBFGSLineSearch: 9 01:14:39 -17.782670 0.000000 Minimization converged after 9 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:50 -17.291305 0.098273 LBFGSLineSearch: 1 01:14:50 -17.292698 0.050677 LBFGSLineSearch: 2 01:14:51 -17.292954 0.023158 LBFGSLineSearch: 3 01:14:52 -17.293016 0.014382 LBFGSLineSearch: 4 01:14:53 -17.293041 0.011479 LBFGSLineSearch: 5 01:14:54 -17.293071 0.005506 LBFGSLineSearch: 6 01:14:56 -17.293075 0.005122 LBFGSLineSearch: 7 01:14:57 -17.293085 0.003057 LBFGSLineSearch: 8 01:14:58 -17.293086 0.000428 LBFGSLineSearch: 9 01:14:58 -17.293086 0.000000 Minimization converged after 9 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:10 -16.745507 0.109516 LBFGSLineSearch: 1 01:15:12 -16.747208 0.053404 LBFGSLineSearch: 2 01:15:13 -16.747479 0.024522 LBFGSLineSearch: 3 01:15:15 -16.747548 0.014995 LBFGSLineSearch: 4 01:15:18 -16.747577 0.012007 LBFGSLineSearch: 5 01:15:18 -16.747607 0.005183 LBFGSLineSearch: 6 01:15:22 -16.747617 0.004542 LBFGSLineSearch: 7 01:15:23 -16.747620 0.001219 LBFGSLineSearch: 8 01:15:25 -16.747621 0.000002 Minimization converged after 8 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:35 -16.137682 0.121987 LBFGSLineSearch: 1 01:15:36 -16.139752 0.055773 LBFGSLineSearch: 2 01:15:37 -16.140034 0.025953 LBFGSLineSearch: 3 01:15:38 -16.140111 0.015648 LBFGSLineSearch: 4 01:15:39 -16.140145 0.012922 LBFGSLineSearch: 5 01:15:42 -16.140175 0.005091 LBFGSLineSearch: 6 01:15:42 -16.140184 0.004248 LBFGSLineSearch: 7 01:15:44 -16.140187 0.001080 LBFGSLineSearch: 8 01:15:45 -16.140187 0.000002 Minimization converged after 8 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:59 -15.461119 0.135813 LBFGSLineSearch: 1 01:16:00 -15.463630 0.057605 LBFGSLineSearch: 2 01:16:01 -15.463918 0.027486 LBFGSLineSearch: 3 01:16:02 -15.464003 0.016369 LBFGSLineSearch: 4 01:16:03 -15.464044 0.013740 LBFGSLineSearch: 5 01:16:07 -15.464073 0.004872 LBFGSLineSearch: 6 01:16:09 -15.464080 0.003948 LBFGSLineSearch: 7 01:16:10 -15.464082 0.000981 LBFGSLineSearch: 8 01:16:10 -15.464082 0.000001 Minimization converged after 8 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:21 -14.708436 0.151129 LBFGSLineSearch: 1 01:16:24 -14.711472 0.058666 LBFGSLineSearch: 2 01:16:27 -14.711756 0.029162 LBFGSLineSearch: 3 01:16:31 -14.711851 0.017174 LBFGSLineSearch: 4 01:16:33 -14.711900 0.014371 LBFGSLineSearch: 5 01:16:35 -14.711927 0.004513 LBFGSLineSearch: 6 01:16:38 -14.711933 0.003550 LBFGSLineSearch: 7 01:16:39 -14.711934 0.000858 LBFGSLineSearch: 8 01:16:40 -14.711935 0.000001 Minimization converged after 8 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:50 -13.871519 0.168083 LBFGSLineSearch: 1 01:16:51 -13.875174 0.058669 LBFGSLineSearch: 2 01:16:53 -13.875447 0.031030 LBFGSLineSearch: 3 01:16:54 -13.875553 0.018946 LBFGSLineSearch: 4 01:16:56 -13.875612 0.014672 LBFGSLineSearch: 5 01:16:57 -13.875637 0.004001 LBFGSLineSearch: 6 01:16:59 -13.875641 0.002999 LBFGSLineSearch: 7 01:17:00 -13.875642 0.000691 LBFGSLineSearch: 8 01:17:01 -13.875642 0.000001 Minimization converged after 8 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:12 -12.941458 0.186837 LBFGSLineSearch: 1 01:17:15 -12.945839 0.057241 LBFGSLineSearch: 2 01:17:19 -12.946091 0.032966 LBFGSLineSearch: 3 01:17:22 -12.946209 0.020654 LBFGSLineSearch: 4 01:17:25 -12.946276 0.013976 LBFGSLineSearch: 5 01:17:25 -12.946296 0.003671 LBFGSLineSearch: 6 01:17:26 -12.946299 0.003297 LBFGSLineSearch: 7 01:17:26 -12.946300 0.001083 LBFGSLineSearch: 8 01:17:26 -12.946300 0.000001 Minimization converged after 8 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:36 -11.908438 0.207572 LBFGSLineSearch: 1 01:17:37 -11.913644 0.053285 LBFGSLineSearch: 2 01:17:38 -11.913853 0.032915 LBFGSLineSearch: 3 01:17:39 -11.913950 0.020873 LBFGSLineSearch: 4 01:17:41 -11.914008 0.015993 LBFGSLineSearch: 5 01:17:41 -11.914032 0.011639 LBFGSLineSearch: 6 01:17:43 -11.914041 0.004937 LBFGSLineSearch: 7 01:17:46 -11.914043 0.004238 LBFGSLineSearch: 8 01:17:47 -11.914044 0.003376 LBFGSLineSearch: 9 01:17:49 -11.914047 0.001444 LBFGSLineSearch: 10 01:17:52 -11.914047 0.000251 LBFGSLineSearch: 11 01:17:54 -11.914047 0.000026 LBFGSLineSearch: 12 01:17:57 -11.914047 0.000001 Minimization converged after 12 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:05 -10.761501 0.230510 LBFGSLineSearch: 1 01:18:06 -10.767642 0.046593 LBFGSLineSearch: 2 01:18:07 -10.767807 0.032407 LBFGSLineSearch: 3 01:18:07 -10.767916 0.018648 LBFGSLineSearch: 4 01:18:08 -10.767954 0.015047 LBFGSLineSearch: 5 01:18:09 -10.767974 0.008560 LBFGSLineSearch: 6 01:18:10 -10.767979 0.004596 LBFGSLineSearch: 7 01:18:12 -10.767980 0.004521 LBFGSLineSearch: 8 01:18:14 -10.767981 0.004352 LBFGSLineSearch: 9 01:18:17 -10.767984 0.000375 LBFGSLineSearch: 10 01:18:19 -10.767984 0.000063 LBFGSLineSearch: 11 01:18:22 -10.767984 0.000001 Minimization converged after 11 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:33 -9.488642 0.255868 LBFGSLineSearch: 1 01:18:35 -9.495834 0.048443 LBFGSLineSearch: 2 01:18:36 -9.496047 0.024179 LBFGSLineSearch: 3 01:18:37 -9.496107 0.013181 LBFGSLineSearch: 4 01:18:40 -9.496120 0.008023 LBFGSLineSearch: 5 01:18:40 -9.496123 0.005050 LBFGSLineSearch: 6 01:18:40 -9.496125 0.004217 LBFGSLineSearch: 7 01:18:42 -9.496128 0.000010 LBFGSLineSearch: 8 01:18:43 -9.496128 0.000000 Minimization converged after 8 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:52 -8.076680 0.283890 LBFGSLineSearch: 1 01:18:54 -8.085041 0.049790 LBFGSLineSearch: 2 01:18:55 -8.085244 0.023594 LBFGSLineSearch: 3 01:18:59 -8.085298 0.010650 LBFGSLineSearch: 4 01:19:01 -8.085308 0.005042 LBFGSLineSearch: 5 01:19:04 -8.085310 0.005899 LBFGSLineSearch: 6 01:19:05 -8.085312 0.005714 LBFGSLineSearch: 7 01:19:08 -8.085316 0.000011 LBFGSLineSearch: 8 01:19:10 -8.085316 0.000000 Minimization converged after 8 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:20 -6.511142 0.314835 LBFGSLineSearch: 1 01:19:22 -6.520838 0.048949 LBFGSLineSearch: 2 01:19:24 -6.521028 0.022725 LBFGSLineSearch: 3 01:19:26 -6.521076 0.009810 LBFGSLineSearch: 4 01:19:28 -6.521083 0.005139 LBFGSLineSearch: 5 01:19:29 -6.521085 0.006268 LBFGSLineSearch: 6 01:19:31 -6.521088 0.005718 LBFGSLineSearch: 7 01:19:33 -6.521091 0.000010 LBFGSLineSearch: 8 01:19:33 -6.521091 0.000000 Minimization converged after 8 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:45 -4.776145 0.348989 LBFGSLineSearch: 1 01:19:45 -4.787362 0.047637 LBFGSLineSearch: 2 01:19:47 -4.787536 0.021643 LBFGSLineSearch: 3 01:19:49 -4.787579 0.008940 LBFGSLineSearch: 4 01:19:52 -4.787584 0.005678 LBFGSLineSearch: 5 01:19:56 -4.787587 0.007392 LBFGSLineSearch: 6 01:20:00 -4.787592 0.000519 LBFGSLineSearch: 7 01:20:01 -4.787592 0.000001 Minimization converged after 7 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:12 -2.854267 0.386665 LBFGSLineSearch: 1 01:20:15 -2.867213 0.045819 LBFGSLineSearch: 2 01:20:16 -2.867370 0.020301 LBFGSLineSearch: 3 01:20:17 -2.867406 0.008057 LBFGSLineSearch: 4 01:20:17 -2.867411 0.006122 LBFGSLineSearch: 5 01:20:19 -2.867414 0.007517 LBFGSLineSearch: 6 01:20:21 -2.867418 0.000016 LBFGSLineSearch: 7 01:20:24 -2.867418 0.000000 Minimization converged after 7 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:35 -0.726407 0.428202 LBFGSLineSearch: 1 01:20:36 -0.741315 0.043472 LBFGSLineSearch: 2 01:20:41 -0.741454 0.019809 LBFGSLineSearch: 3 01:20:44 -0.741479 0.011093 LBFGSLineSearch: 4 01:20:45 -0.741488 0.006427 LBFGSLineSearch: 5 01:20:48 -0.741492 0.006433 LBFGSLineSearch: 6 01:20:49 -0.741495 0.000545 LBFGSLineSearch: 7 01:20:50 -0.741495 0.000056 LBFGSLineSearch: 8 01:20:51 -0.741495 0.000000 Minimization converged after 8 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:00 1.628363 0.473972 LBFGSLineSearch: 1 01:21:02 1.611232 0.040581 LBFGSLineSearch: 2 01:21:05 1.611112 0.020043 LBFGSLineSearch: 3 01:21:07 1.611091 0.011186 LBFGSLineSearch: 4 01:21:10 1.611085 0.006619 LBFGSLineSearch: 5 01:21:11 1.611081 0.006466 LBFGSLineSearch: 6 01:21:14 1.611078 0.000240 LBFGSLineSearch: 7 01:21:16 1.611078 0.000001 Minimization converged after 7 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:25 4.232961 0.524377 LBFGSLineSearch: 1 01:21:27 4.213318 0.037165 LBFGSLineSearch: 2 01:21:30 4.213217 0.020210 LBFGSLineSearch: 3 01:21:30 4.213200 0.011232 LBFGSLineSearch: 4 01:21:31 4.213195 0.006632 LBFGSLineSearch: 5 01:21:32 4.213192 0.006093 LBFGSLineSearch: 6 01:21:35 4.213189 0.000074 LBFGSLineSearch: 7 01:21:39 4.213189 0.000000 Minimization converged after 7 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:55 7.112477 0.579858 LBFGSLineSearch: 1 01:21:56 7.089999 0.033294 LBFGSLineSearch: 2 01:21:57 7.089933 0.018575 LBFGSLineSearch: 3 01:21:58 7.089902 0.011228 LBFGSLineSearch: 4 01:22:00 7.089898 0.005263 LBFGSLineSearch: 5 01:22:01 7.089893 0.002345 LBFGSLineSearch: 6 01:22:02 7.089893 0.000437 LBFGSLineSearch: 7 01:22:03 7.089893 0.000000 Minimization converged after 7 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:13 10.294357 0.640893 LBFGSLineSearch: 1 01:22:14 10.268684 0.029154 LBFGSLineSearch: 2 01:22:15 10.268631 0.017495 LBFGSLineSearch: 3 01:22:17 10.268608 0.011187 LBFGSLineSearch: 4 01:22:20 10.268604 0.005661 LBFGSLineSearch: 5 01:22:23 10.268600 0.001400 LBFGSLineSearch: 6 01:22:25 10.268600 0.000174 LBFGSLineSearch: 7 01:22:27 10.268600 0.000000 Minimization converged after 7 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:38 13.808619 0.708004 LBFGSLineSearch: 1 01:22:39 13.779350 0.025197 LBFGSLineSearch: 2 01:22:39 13.779307 0.016437 LBFGSLineSearch: 3 01:22:40 13.779292 0.011199 LBFGSLineSearch: 4 01:22:40 13.779288 0.005945 LBFGSLineSearch: 5 01:22:40 13.779285 0.001117 LBFGSLineSearch: 6 01:22:41 13.779285 0.000139 LBFGSLineSearch: 7 01:22:42 13.779285 0.000001 Minimization converged after 7 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:54 17.688069 0.781757 LBFGSLineSearch: 1 01:22:55 17.654760 0.022404 LBFGSLineSearch: 2 01:22:58 17.654726 0.015461 LBFGSLineSearch: 3 01:23:00 17.654716 0.011451 LBFGSLineSearch: 4 01:23:02 17.654713 0.006030 LBFGSLineSearch: 5 01:23:03 17.654709 0.000932 LBFGSLineSearch: 6 01:23:04 17.654709 0.000155 LBFGSLineSearch: 7 01:23:05 17.654709 0.000009 Minimization converged after 7 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:14 21.968550 0.862769 LBFGSLineSearch: 1 01:23:16 21.930707 0.022358 LBFGSLineSearch: 2 01:23:19 21.930679 0.014644 LBFGSLineSearch: 3 01:23:22 21.930673 0.011681 LBFGSLineSearch: 4 01:23:23 21.930669 0.005603 LBFGSLineSearch: 5 01:23:23 21.930667 0.003835 LBFGSLineSearch: 6 01:23:24 21.930666 0.001523 LBFGSLineSearch: 7 01:23:26 21.930666 0.000308 LBFGSLineSearch: 8 01:23:31 21.930666 0.000014 LBFGSLineSearch: 9 01:23:34 21.930666 0.000000 Minimization converged after 9 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:43 26.689203 0.951707 LBFGSLineSearch: 1 01:23:44 26.646284 0.026063 LBFGSLineSearch: 2 01:23:44 26.646258 0.014155 LBFGSLineSearch: 3 01:23:44 26.646253 0.011304 LBFGSLineSearch: 4 01:23:45 26.646249 0.005133 LBFGSLineSearch: 5 01:23:46 26.646247 0.003581 LBFGSLineSearch: 6 01:23:47 26.646247 0.001230 LBFGSLineSearch: 7 01:23:47 26.646247 0.000180 LBFGSLineSearch: 8 01:23:49 26.646247 0.000013 LBFGSLineSearch: 9 01:23:51 26.646247 0.000000 Minimization converged after 9 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:02 31.892775 1.049306 LBFGSLineSearch: 1 01:24:03 31.844194 0.032673 LBFGSLineSearch: 2 01:24:03 31.844166 0.014729 LBFGSLineSearch: 3 01:24:06 31.844160 0.010638 LBFGSLineSearch: 4 01:24:08 31.844156 0.007563 LBFGSLineSearch: 5 01:24:09 31.844154 0.003143 LBFGSLineSearch: 6 01:24:09 31.844154 0.000124 LBFGSLineSearch: 7 01:24:11 31.844154 0.000008 Minimization converged after 7 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:24 37.625964 1.156370 LBFGSLineSearch: 1 01:24:25 37.571051 0.041855 LBFGSLineSearch: 2 01:24:26 37.571011 0.010183 LBFGSLineSearch: 3 01:24:27 37.571007 0.010016 LBFGSLineSearch: 4 01:24:27 37.571004 0.007881 LBFGSLineSearch: 5 01:24:29 37.571002 0.002474 LBFGSLineSearch: 6 01:24:31 37.571002 0.000388 LBFGSLineSearch: 7 01:24:35 37.571002 0.000187 LBFGSLineSearch: 8 01:24:37 37.571002 0.000004 Minimization converged after 8 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:45 43.939687 1.273736 LBFGSLineSearch: 1 01:24:46 43.889503 0.562815 LBFGSLineSearch: 2 01:24:48 43.877673 0.033378 LBFGSLineSearch: 3 01:24:50 43.877645 0.009776 LBFGSLineSearch: 4 01:24:53 43.877642 0.008054 LBFGSLineSearch: 5 01:24:54 43.877640 0.003993 LBFGSLineSearch: 6 01:24:55 43.877639 0.000852 LBFGSLineSearch: 7 01:24:57 43.877639 0.000022 LBFGSLineSearch: 8 01:24:58 43.877639 0.000001 Minimization converged after 8 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:07 50.889474 1.402366 LBFGSLineSearch: 1 01:25:08 50.830427 0.558656 LBFGSLineSearch: 2 01:25:10 50.819563 0.050317 LBFGSLineSearch: 3 01:25:11 50.819517 0.011950 LBFGSLineSearch: 4 01:25:12 50.819513 0.007379 LBFGSLineSearch: 5 01:25:15 50.819511 0.003410 LBFGSLineSearch: 6 01:25:18 50.819511 0.000572 LBFGSLineSearch: 7 01:25:20 50.819511 0.000005 Minimization converged after 7 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:31 58.535839 1.543266 LBFGSLineSearch: 1 01:25:32 58.466669 0.544890 LBFGSLineSearch: 2 01:25:33 58.457122 0.072650 LBFGSLineSearch: 3 01:25:34 58.457043 0.014851 LBFGSLineSearch: 4 01:25:35 58.457038 0.007354 LBFGSLineSearch: 5 01:25:37 58.457036 0.003046 LBFGSLineSearch: 6 01:25:39 58.457035 0.000412 LBFGSLineSearch: 7 01:25:41 58.457035 0.000002 Minimization converged after 7 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:51 66.944652 1.697525 LBFGSLineSearch: 1 01:25:52 66.863970 0.516114 LBFGSLineSearch: 2 01:25:54 66.856037 0.101577 LBFGSLineSearch: 3 01:25:57 66.855901 0.020504 LBFGSLineSearch: 4 01:25:59 66.855892 0.009154 LBFGSLineSearch: 5 01:26:01 66.855889 0.003668 LBFGSLineSearch: 6 01:26:04 66.855889 0.000510 LBFGSLineSearch: 7 01:26:05 66.855889 0.000002 Minimization converged after 7 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:15 76.187324 1.866289 LBFGSLineSearch: 1 01:26:17 76.093718 0.468474 LBFGSLineSearch: 2 01:26:18 76.087694 0.139105 LBFGSLineSearch: 3 01:26:21 76.087468 0.029289 LBFGSLineSearch: 4 01:26:22 76.087451 0.011103 LBFGSLineSearch: 5 01:26:25 76.087446 0.003116 LBFGSLineSearch: 6 01:26:26 76.087446 0.000175 LBFGSLineSearch: 7 01:26:27 76.087446 0.000006 Minimization converged after 7 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:38 86.341559 2.050828 LBFGSLineSearch: 1 01:26:39 86.233512 0.400788 LBFGSLineSearch: 2 01:26:40 86.229489 0.172534 LBFGSLineSearch: 3 01:26:41 86.229177 0.039429 LBFGSLineSearch: 4 01:26:41 86.229145 0.012215 LBFGSLineSearch: 5 01:26:41 86.229141 0.004697 LBFGSLineSearch: 6 01:26:42 86.229140 0.000570 LBFGSLineSearch: 7 01:26:44 86.229140 0.000235 LBFGSLineSearch: 8 01:26:46 86.229140 0.000001 Minimization converged after 8 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:56 97.491283 2.252430 LBFGSLineSearch: 1 01:26:57 97.367318 0.307637 LBFGSLineSearch: 2 01:27:00 97.365263 0.211957 LBFGSLineSearch: 3 01:27:03 97.364845 0.052087 LBFGSLineSearch: 4 01:27:03 97.364787 0.013394 LBFGSLineSearch: 5 01:27:04 97.364782 0.009694 LBFGSLineSearch: 6 01:27:06 97.364780 0.003239 LBFGSLineSearch: 7 01:27:07 97.364779 0.000840 LBFGSLineSearch: 8 01:27:08 97.364779 0.000107 LBFGSLineSearch: 9 01:27:10 97.364779 0.000007 Minimization converged after 9 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:23 109.727380 2.472527 LBFGSLineSearch: 1 01:27:23 109.586199 0.181942 LBFGSLineSearch: 2 01:27:24 109.585373 0.106374 LBFGSLineSearch: 3 01:27:24 109.585162 0.030105 LBFGSLineSearch: 4 01:27:24 109.585149 0.009892 LBFGSLineSearch: 5 01:27:25 109.585143 0.003266 LBFGSLineSearch: 6 01:27:25 109.585143 0.000213 LBFGSLineSearch: 7 01:27:26 109.585143 0.000001 Minimization converged after 7 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:37 123.148370 2.712646 LBFGSLineSearch: 1 01:27:38 122.989064 0.175058 LBFGSLineSearch: 2 01:27:38 122.988729 0.058586 LBFGSLineSearch: 3 01:27:40 122.988674 0.024135 LBFGSLineSearch: 4 01:27:41 122.988659 0.003996 LBFGSLineSearch: 5 01:27:42 122.988658 0.000025 LBFGSLineSearch: 6 01:27:43 122.988658 0.000000 Minimization converged after 6 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:54 137.861126 2.974494 LBFGSLineSearch: 1 01:27:54 137.683346 0.229651 LBFGSLineSearch: 2 01:27:55 137.682378 0.123825 LBFGSLineSearch: 3 01:27:56 137.682058 0.030631 LBFGSLineSearch: 4 01:27:56 137.682035 0.020009 LBFGSLineSearch: 5 01:27:57 137.682025 0.010332 LBFGSLineSearch: 6 01:27:58 137.682023 0.003719 LBFGSLineSearch: 7 01:27:59 137.682023 0.000593 LBFGSLineSearch: 8 01:28:01 137.682023 0.000212 LBFGSLineSearch: 9 01:28:01 137.682023 0.000003 Minimization converged after 9 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:12 153.981436 3.259883 LBFGSLineSearch: 1 01:28:13 153.785709 0.512708 LBFGSLineSearch: 2 01:28:14 153.781834 0.264182 LBFGSLineSearch: 3 01:28:16 153.780894 0.051695 LBFGSLineSearch: 4 01:28:17 153.780841 0.016794 LBFGSLineSearch: 5 01:28:18 153.780834 0.000085 LBFGSLineSearch: 6 01:28:19 153.780834 0.000001 Minimization converged after 6 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:30 171.634688 3.570771 LBFGSLineSearch: 1 01:28:31 171.422841 0.869280 LBFGSLineSearch: 2 01:28:33 171.412923 0.603885 LBFGSLineSearch: 3 01:28:35 171.410773 0.184372 LBFGSLineSearch: 4 01:28:36 171.410400 0.095650 LBFGSLineSearch: 5 01:28:37 171.410284 0.026113 LBFGSLineSearch: 6 01:28:37 171.410270 0.009920 LBFGSLineSearch: 7 01:28:37 171.410269 0.003052 LBFGSLineSearch: 8 01:28:39 171.410269 0.000903 LBFGSLineSearch: 9 01:28:40 171.410269 0.000134 LBFGSLineSearch: 10 01:28:42 171.410269 0.000008 Minimization converged after 10 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:56 190.956584 3.909264 LBFGSLineSearch: 1 01:28:56 190.732322 1.314260 LBFGSLineSearch: 2 01:28:58 190.709454 0.735339 LBFGSLineSearch: 3 01:28:59 190.706422 0.209001 LBFGSLineSearch: 4 01:29:00 190.705887 0.066385 LBFGSLineSearch: 5 01:29:02 190.705807 0.008723 LBFGSLineSearch: 6 01:29:02 190.705805 0.000481 LBFGSLineSearch: 7 01:29:04 190.705805 0.000001 Minimization converged after 7 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:13 212.093923 4.277625 LBFGSLineSearch: 1 01:29:14 211.863698 1.866537 LBFGSLineSearch: 2 01:29:16 211.819136 0.906225 LBFGSLineSearch: 3 01:29:17 211.814812 0.241297 LBFGSLineSearch: 4 01:29:21 211.814151 0.089392 LBFGSLineSearch: 5 01:29:24 211.814020 0.008644 LBFGSLineSearch: 6 01:29:26 211.814018 0.000671 LBFGSLineSearch: 7 01:29:28 211.814018 0.000002 Minimization converged after 7 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:38 235.205545 4.678307 LBFGSLineSearch: 1 01:29:40 234.894424 0.303539 LBFGSLineSearch: 2 01:29:42 234.893767 0.109414 LBFGSLineSearch: 3 01:29:44 234.893641 0.063949 LBFGSLineSearch: 4 01:29:44 234.893607 0.012865 LBFGSLineSearch: 5 01:29:45 234.893601 0.004749 LBFGSLineSearch: 6 01:29:46 234.893601 0.000365 LBFGSLineSearch: 7 01:29:48 234.893601 0.000008 Minimization converged after 7 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:58 260.463525 5.113992 LBFGSLineSearch: 1 01:29:59 260.117209 0.335588 LBFGSLineSearch: 2 01:29:59 260.116466 0.121188 LBFGSLineSearch: 3 01:30:00 260.116316 0.078830 LBFGSLineSearch: 4 01:30:01 260.116269 0.014917 LBFGSLineSearch: 5 01:30:02 260.116263 0.005442 LBFGSLineSearch: 6 01:30:02 260.116263 0.000190 LBFGSLineSearch: 7 01:30:03 260.116263 0.000003 Minimization converged after 7 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:13 288.053799 5.587510 LBFGSLineSearch: 1 01:30:14 287.668751 0.371466 LBFGSLineSearch: 2 01:30:17 287.667911 0.134017 LBFGSLineSearch: 3 01:30:18 287.667731 0.097353 LBFGSLineSearch: 4 01:30:19 287.667665 0.018272 LBFGSLineSearch: 5 01:30:19 287.667659 0.005760 LBFGSLineSearch: 6 01:30:20 287.667659 0.000010 Minimization converged after 6 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:30 318.177422 6.101948 LBFGSLineSearch: 1 01:30:30 317.749857 0.409293 LBFGSLineSearch: 2 01:30:30 317.748914 0.150519 LBFGSLineSearch: 3 01:30:31 317.748697 0.120509 LBFGSLineSearch: 4 01:30:32 317.748603 0.023342 LBFGSLineSearch: 5 01:30:35 317.748597 0.005771 LBFGSLineSearch: 6 01:30:35 317.748596 0.000039 LBFGSLineSearch: 7 01:30:37 317.748596 0.000000 Minimization converged after 7 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:46 351.051911 6.660663 LBFGSLineSearch: 1 01:30:47 350.577451 0.457642 LBFGSLineSearch: 2 01:30:47 350.576467 0.156670 LBFGSLineSearch: 3 01:30:48 350.576284 0.080038 LBFGSLineSearch: 4 01:30:48 350.576220 0.016840 LBFGSLineSearch: 5 01:30:49 350.576214 0.000093 LBFGSLineSearch: 6 01:30:51 350.576214 0.000001 Minimization converged after 6 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:01 386.912312 7.267220 LBFGSLineSearch: 1 01:31:04 386.386497 0.500430 LBFGSLineSearch: 2 01:31:05 386.385421 0.170480 LBFGSLineSearch: 3 01:31:06 386.385214 0.097860 LBFGSLineSearch: 4 01:31:07 386.385128 0.014133 LBFGSLineSearch: 5 01:31:08 386.385123 0.000158 LBFGSLineSearch: 6 01:31:10 386.385123 0.000001 Minimization converged after 6 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:23 426.012430 7.925463 LBFGSLineSearch: 1 01:31:24 425.430348 0.544417 LBFGSLineSearch: 2 01:31:27 425.429184 0.184677 LBFGSLineSearch: 3 01:31:28 425.428954 0.115622 LBFGSLineSearch: 4 01:31:29 425.428847 0.011822 LBFGSLineSearch: 5 01:31:30 425.428844 0.000203 LBFGSLineSearch: 6 01:31:31 425.428844 0.000002 Minimization converged after 6 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:41 468.626642 8.639561 LBFGSLineSearch: 1 01:31:42 467.982691 0.589197 LBFGSLineSearch: 2 01:31:42 467.981441 0.199458 LBFGSLineSearch: 3 01:31:43 467.981186 0.137350 LBFGSLineSearch: 4 01:31:44 467.981051 0.011547 LBFGSLineSearch: 5 01:31:45 467.981049 0.000187 LBFGSLineSearch: 6 01:31:45 467.981049 0.000002 Minimization converged after 6 steps. Pressure: 3250.9973544308687 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:54 515.050444 9.413880 LBFGSLineSearch: 1 01:31:54 514.338452 0.639085 LBFGSLineSearch: 2 01:31:56 514.337108 0.214942 LBFGSLineSearch: 3 01:31:56 514.336821 0.165881 LBFGSLineSearch: 4 01:31:59 514.336643 0.011072 LBFGSLineSearch: 5 01:31:59 514.336643 0.000107 LBFGSLineSearch: 6 01:32:00 514.336643 0.000001 Minimization converged after 6 steps. Pressure: 3649.1211495028265 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:12 565.602130 10.253098 LBFGSLineSearch: 1 01:32:13 564.815587 0.698459 LBFGSLineSearch: 2 01:32:13 564.814124 0.231214 LBFGSLineSearch: 3 01:32:13 564.813794 0.202742 LBFGSLineSearch: 4 01:32:14 564.813554 0.028363 LBFGSLineSearch: 5 01:32:14 564.813550 0.000033 LBFGSLineSearch: 6 01:32:17 564.813550 0.000000 Minimization converged after 6 steps. Pressure: 4095.9999999999973 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:25 620.624821 11.162254 LBFGSLineSearch: 1 01:32:28 619.756294 0.758824 LBFGSLineSearch: 2 01:32:31 619.754701 0.274019 LBFGSLineSearch: 3 01:32:32 619.754308 0.248302 LBFGSLineSearch: 4 01:32:34 619.753984 0.059259 LBFGSLineSearch: 5 01:32:35 619.753966 0.000123 LBFGSLineSearch: 6 01:32:36 619.753966 0.000002 Minimization converged after 6 steps. Pressure: 4597.60454987519 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:47 680.487041 12.146616 LBFGSLineSearch: 1 01:32:48 679.528075 0.818121 LBFGSLineSearch: 2 01:32:50 679.526356 0.337913 LBFGSLineSearch: 3 01:32:51 679.525881 0.302564 LBFGSLineSearch: 4 01:32:51 679.525462 0.108879 LBFGSLineSearch: 5 01:32:51 679.525399 0.000198 LBFGSLineSearch: 6 01:32:52 679.525399 0.000002 Minimization converged after 6 steps. Pressure: 5160.636620369401 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:02 745.583555 13.211633 LBFGSLineSearch: 1 01:33:02 744.524622 0.875272 LBFGSLineSearch: 2 01:33:02 744.522784 0.414595 LBFGSLineSearch: 3 01:33:04 744.522199 0.366079 LBFGSLineSearch: 4 01:33:04 744.521521 0.007533 LBFGSLineSearch: 5 01:33:05 744.521521 0.000197 LBFGSLineSearch: 6 01:33:07 744.521521 0.000002 Minimization converged after 6 steps. Pressure: 5792.618751480189 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:18 816.336259 14.362949 LBFGSLineSearch: 1 01:33:20 815.166661 0.929776 LBFGSLineSearch: 2 01:33:22 815.164709 0.499312 LBFGSLineSearch: 3 01:33:23 815.163972 0.434041 LBFGSLineSearch: 4 01:33:25 815.163031 0.016148 LBFGSLineSearch: 5 01:33:26 815.163030 0.000465 LBFGSLineSearch: 6 01:33:28 815.163030 0.000004 Minimization converged after 6 steps. Pressure: 6501.994708861737 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:37 893.194890 15.606376 LBFGSLineSearch: 1 01:33:40 891.902584 0.980931 LBFGSLineSearch: 2 01:33:41 891.900521 0.584571 LBFGSLineSearch: 3 01:33:44 891.899571 0.498865 LBFGSLineSearch: 4 01:33:45 891.898282 0.023707 LBFGSLineSearch: 5 01:33:46 891.898279 0.000628 LBFGSLineSearch: 6 01:33:48 891.898279 0.000005 Minimization converged after 6 steps. Pressure: 7298.242299005653 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:01 976.637332 16.947816 LBFGSLineSearch: 1 01:34:01 975.208824 1.021367 LBFGSLineSearch: 2 01:34:03 975.206648 0.688880 LBFGSLineSearch: 3 01:34:04 975.205366 0.571523 LBFGSLineSearch: 4 01:34:05 975.203590 0.029967 LBFGSLineSearch: 5 01:34:06 975.203587 0.000680 LBFGSLineSearch: 6 01:34:06 975.203587 0.000006 Minimization converged after 6 steps. Pressure: 8191.999999999995 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:16 1067.169552 18.393199 LBFGSLineSearch: 1 01:34:17 1065.589495 1.044791 LBFGSLineSearch: 2 01:34:19 1065.587189 0.816674 LBFGSLineSearch: 3 01:34:21 1065.585383 0.650445 LBFGSLineSearch: 4 01:34:25 1065.582945 0.035001 LBFGSLineSearch: 5 01:34:26 1065.582940 0.000658 LBFGSLineSearch: 6 01:34:28 1065.582940 0.000006 Minimization converged after 6 steps. Pressure: 9195.209099750382 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:39 1165.324460 19.948310 LBFGSLineSearch: 1 01:34:41 1163.575586 1.053047 LBFGSLineSearch: 2 01:34:42 1163.573071 0.976015 LBFGSLineSearch: 3 01:34:43 1163.570379 0.732769 LBFGSLineSearch: 4 01:34:44 1163.567045 0.038492 LBFGSLineSearch: 5 01:34:45 1163.567040 0.000579 LBFGSLineSearch: 6 01:34:46 1163.567040 0.000005 Minimization converged after 6 steps. Pressure: 10321.273240738801 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:54 1271.660244 21.618646 LBFGSLineSearch: 1 01:34:54 1269.722797 1.048655 LBFGSLineSearch: 2 01:34:54 1269.719868 1.181104 LBFGSLineSearch: 3 01:34:55 1269.715595 0.813164 LBFGSLineSearch: 4 01:34:55 1269.711054 0.040940 LBFGSLineSearch: 5 01:34:56 1269.711047 0.000471 LBFGSLineSearch: 6 01:34:56 1269.711047 0.000004 Minimization converged after 6 steps. Pressure: 11585.237502960379 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:08 1386.755915 23.408978 Failed to get energy or crystal structure at pressure 11585.237502960379 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:10 -21.937170 0.000116 LBFGSLineSearch: 1 01:35:10 -21.937170 0.000030 LBFGSLineSearch: 2 01:35:11 -21.937170 0.000005 Minimization converged after 2 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:20 -22.107227 0.034017 LBFGSLineSearch: 1 01:35:22 -22.107475 0.015911 LBFGSLineSearch: 2 01:35:22 -22.107510 0.005126 LBFGSLineSearch: 3 01:35:23 -22.107521 0.002297 LBFGSLineSearch: 4 01:35:23 -22.107522 0.002180 LBFGSLineSearch: 5 01:35:23 -22.107524 0.002221 LBFGSLineSearch: 6 01:35:24 -22.107525 0.000786 LBFGSLineSearch: 7 01:35:25 -22.107525 0.000000 Minimization converged after 7 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:35 -22.278181 0.034131 LBFGSLineSearch: 1 01:35:36 -22.278434 0.016087 LBFGSLineSearch: 2 01:35:36 -22.278470 0.005199 LBFGSLineSearch: 3 01:35:37 -22.278481 0.002314 LBFGSLineSearch: 4 01:35:37 -22.278482 0.002221 LBFGSLineSearch: 5 01:35:38 -22.278485 0.002264 LBFGSLineSearch: 6 01:35:38 -22.278485 0.000772 LBFGSLineSearch: 7 01:35:38 -22.278485 0.000000 Minimization converged after 7 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:47 -22.449753 0.034254 LBFGSLineSearch: 1 01:35:48 -22.450010 0.016270 LBFGSLineSearch: 2 01:35:50 -22.450047 0.005276 LBFGSLineSearch: 3 01:35:51 -22.450059 0.002311 LBFGSLineSearch: 4 01:35:53 -22.450060 0.002342 LBFGSLineSearch: 5 01:35:53 -22.450063 0.002071 LBFGSLineSearch: 6 01:35:54 -22.450064 0.000566 LBFGSLineSearch: 7 01:35:55 -22.450064 0.000000 Minimization converged after 7 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:05 -22.621955 0.034379 LBFGSLineSearch: 1 01:36:08 -22.622218 0.016461 LBFGSLineSearch: 2 01:36:09 -22.622256 0.005355 LBFGSLineSearch: 3 01:36:10 -22.622268 0.002334 LBFGSLineSearch: 4 01:36:11 -22.622269 0.002366 LBFGSLineSearch: 5 01:36:11 -22.622272 0.002077 LBFGSLineSearch: 6 01:36:12 -22.622273 0.000538 LBFGSLineSearch: 7 01:36:12 -22.622273 0.000000 Minimization converged after 7 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:19 -22.794803 0.034506 LBFGSLineSearch: 1 01:36:21 -22.795071 0.016661 LBFGSLineSearch: 2 01:36:23 -22.795110 0.005438 LBFGSLineSearch: 3 01:36:24 -22.795123 0.002345 LBFGSLineSearch: 4 01:36:24 -22.795124 0.002472 LBFGSLineSearch: 5 01:36:25 -22.795127 0.001741 LBFGSLineSearch: 6 01:36:26 -22.795128 0.000302 LBFGSLineSearch: 7 01:36:26 -22.795128 0.000000 Minimization converged after 7 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:35 -22.968310 0.034637 LBFGSLineSearch: 1 01:36:37 -22.968583 0.016868 LBFGSLineSearch: 2 01:36:39 -22.968624 0.005525 LBFGSLineSearch: 3 01:36:41 -22.968638 0.002363 LBFGSLineSearch: 4 01:36:42 -22.968639 0.002568 LBFGSLineSearch: 5 01:36:44 -22.968643 0.001442 LBFGSLineSearch: 6 01:36:45 -22.968643 0.000151 LBFGSLineSearch: 7 01:36:46 -22.968643 0.000013 LBFGSLineSearch: 8 01:36:46 -22.968643 0.000000 Minimization converged after 8 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:55 -23.142493 0.034770 LBFGSLineSearch: 1 01:36:57 -23.142772 0.017083 LBFGSLineSearch: 2 01:37:00 -23.142814 0.005616 LBFGSLineSearch: 3 01:37:02 -23.142828 0.002378 LBFGSLineSearch: 4 01:37:03 -23.142829 0.002671 LBFGSLineSearch: 5 01:37:03 -23.142833 0.000853 LBFGSLineSearch: 6 01:37:04 -23.142834 0.000022 LBFGSLineSearch: 7 01:37:05 -23.142834 0.000000 Minimization converged after 7 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:14 -23.317367 0.034907 LBFGSLineSearch: 1 01:37:16 -23.317652 0.017310 LBFGSLineSearch: 2 01:37:18 -23.317696 0.005713 LBFGSLineSearch: 3 01:37:20 -23.317710 0.002357 LBFGSLineSearch: 4 01:37:21 -23.317711 0.002713 LBFGSLineSearch: 5 01:37:22 -23.317716 0.000903 LBFGSLineSearch: 6 01:37:23 -23.317716 0.000002 Minimization converged after 6 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:35 -23.492950 0.035049 LBFGSLineSearch: 1 01:37:39 -23.493241 0.017547 LBFGSLineSearch: 2 01:37:41 -23.493287 0.005813 LBFGSLineSearch: 3 01:37:42 -23.493302 0.002392 LBFGSLineSearch: 4 01:37:43 -23.493303 0.002723 LBFGSLineSearch: 5 01:37:44 -23.493307 0.000919 LBFGSLineSearch: 6 01:37:44 -23.493308 0.000002 Minimization converged after 6 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:54 -23.669260 0.035192 LBFGSLineSearch: 1 01:37:55 -23.669557 0.017795 LBFGSLineSearch: 2 01:37:55 -23.669605 0.005918 LBFGSLineSearch: 3 01:37:56 -23.669621 0.002402 LBFGSLineSearch: 4 01:37:56 -23.669622 0.002775 LBFGSLineSearch: 5 01:37:57 -23.669626 0.001123 LBFGSLineSearch: 6 01:37:57 -23.669627 0.000002 Minimization converged after 6 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:06 -23.846316 0.035340 LBFGSLineSearch: 1 01:38:08 -23.846619 0.018055 LBFGSLineSearch: 2 01:38:09 -23.846669 0.006029 LBFGSLineSearch: 3 01:38:10 -23.846686 0.002411 LBFGSLineSearch: 4 01:38:10 -23.846687 0.002821 LBFGSLineSearch: 5 01:38:11 -23.846692 0.001322 LBFGSLineSearch: 6 01:38:11 -23.846693 0.000003 Minimization converged after 6 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:21 -24.024138 0.035492 LBFGSLineSearch: 1 01:38:22 -24.024448 0.018327 LBFGSLineSearch: 2 01:38:22 -24.024501 0.006147 LBFGSLineSearch: 3 01:38:24 -24.024518 0.002495 LBFGSLineSearch: 4 01:38:28 -24.024519 0.002710 LBFGSLineSearch: 5 01:38:30 -24.024525 0.000072 LBFGSLineSearch: 6 01:38:32 -24.024525 0.000000 Minimization converged after 6 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:40 -24.202748 0.035645 LBFGSLineSearch: 1 01:38:41 -24.203065 0.018612 LBFGSLineSearch: 2 01:38:42 -24.203120 0.006271 LBFGSLineSearch: 3 01:38:44 -24.203139 0.002590 LBFGSLineSearch: 4 01:38:44 -24.203140 0.002706 LBFGSLineSearch: 5 01:38:45 -24.203146 0.000095 LBFGSLineSearch: 6 01:38:46 -24.203146 0.000001 Minimization converged after 6 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:58 -24.382169 0.035805 LBFGSLineSearch: 1 01:39:00 -24.382493 0.018915 LBFGSLineSearch: 2 01:39:00 -24.382551 0.006402 LBFGSLineSearch: 3 01:39:02 -24.382571 0.002704 LBFGSLineSearch: 4 01:39:04 -24.382572 0.002703 LBFGSLineSearch: 5 01:39:06 -24.382579 0.000114 LBFGSLineSearch: 6 01:39:07 -24.382579 0.000001 Minimization converged after 6 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:15 -24.562425 0.035970 LBFGSLineSearch: 1 01:39:16 -24.562757 0.019234 LBFGSLineSearch: 2 01:39:16 -24.562818 0.006542 LBFGSLineSearch: 3 01:39:17 -24.562839 0.002817 LBFGSLineSearch: 4 01:39:19 -24.562839 0.002662 LBFGSLineSearch: 5 01:39:20 -24.562841 0.003185 LBFGSLineSearch: 6 01:39:20 -24.562847 0.000822 LBFGSLineSearch: 7 01:39:20 -24.562847 0.000002 Minimization converged after 7 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:30 -24.743542 0.036140 LBFGSLineSearch: 1 01:39:32 -24.743882 0.019570 LBFGSLineSearch: 2 01:39:35 -24.743946 0.006691 LBFGSLineSearch: 3 01:39:36 -24.743968 0.002912 LBFGSLineSearch: 4 01:39:36 -24.743969 0.002698 LBFGSLineSearch: 5 01:39:37 -24.743971 0.003232 LBFGSLineSearch: 6 01:39:37 -24.743977 0.000780 LBFGSLineSearch: 7 01:39:37 -24.743977 0.000002 Minimization converged after 7 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:47 -24.925548 0.036315 LBFGSLineSearch: 1 01:39:47 -24.925897 0.019926 LBFGSLineSearch: 2 01:39:49 -24.925964 0.006852 LBFGSLineSearch: 3 01:39:49 -24.925988 0.002999 LBFGSLineSearch: 4 01:39:50 -24.925989 0.002736 LBFGSLineSearch: 5 01:39:51 -24.925991 0.003288 LBFGSLineSearch: 6 01:39:52 -24.925997 0.000647 LBFGSLineSearch: 7 01:39:53 -24.925998 0.000001 Minimization converged after 7 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:02 -25.108473 0.036496 LBFGSLineSearch: 1 01:40:03 -25.108832 0.020304 LBFGSLineSearch: 2 01:40:03 -25.108903 0.007112 LBFGSLineSearch: 3 01:40:04 -25.108924 0.005652 LBFGSLineSearch: 4 01:40:05 -25.108929 0.002626 LBFGSLineSearch: 5 01:40:05 -25.108930 0.002772 LBFGSLineSearch: 6 01:40:06 -25.108932 0.003692 LBFGSLineSearch: 7 01:40:06 -25.108938 0.000837 LBFGSLineSearch: 8 01:40:07 -25.108938 0.000001 Minimization converged after 8 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:17 -25.292349 0.036684 LBFGSLineSearch: 1 01:40:19 -25.292718 0.020707 LBFGSLineSearch: 2 01:40:19 -25.292793 0.007425 LBFGSLineSearch: 3 01:40:20 -25.292805 0.007942 LBFGSLineSearch: 4 01:40:20 -25.292822 0.002810 LBFGSLineSearch: 5 01:40:23 -25.292830 0.001846 LBFGSLineSearch: 6 01:40:23 -25.292831 0.000252 LBFGSLineSearch: 7 01:40:23 -25.292831 0.000012 LBFGSLineSearch: 8 01:40:23 -25.292831 0.000000 Minimization converged after 8 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:34 -25.477212 0.036876 LBFGSLineSearch: 1 01:40:34 -25.477592 0.021135 LBFGSLineSearch: 2 01:40:35 -25.477671 0.007760 LBFGSLineSearch: 3 01:40:36 -25.477679 0.006823 LBFGSLineSearch: 4 01:40:38 -25.477700 0.004756 LBFGSLineSearch: 5 01:40:38 -25.477703 0.002720 LBFGSLineSearch: 6 01:40:38 -25.477704 0.003379 LBFGSLineSearch: 7 01:40:39 -25.477712 0.000024 LBFGSLineSearch: 8 01:40:41 -25.477712 0.000000 Minimization converged after 8 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:50 -25.663100 0.037077 LBFGSLineSearch: 1 01:40:52 -25.663491 0.021595 LBFGSLineSearch: 2 01:40:52 -25.663575 0.008121 LBFGSLineSearch: 3 01:40:54 -25.663581 0.007050 LBFGSLineSearch: 4 01:40:56 -25.663605 0.003756 LBFGSLineSearch: 5 01:40:57 -25.663609 0.002827 LBFGSLineSearch: 6 01:40:58 -25.663613 0.003678 LBFGSLineSearch: 7 01:40:58 -25.663620 0.000034 LBFGSLineSearch: 8 01:40:59 -25.663620 0.000000 Minimization converged after 8 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:09 -25.850054 0.037287 LBFGSLineSearch: 1 01:41:09 -25.850456 0.022087 LBFGSLineSearch: 2 01:41:10 -25.850546 0.008504 LBFGSLineSearch: 3 01:41:11 -25.850551 0.006616 LBFGSLineSearch: 4 01:41:12 -25.850583 0.002858 LBFGSLineSearch: 5 01:41:13 -25.850588 0.003521 LBFGSLineSearch: 6 01:41:14 -25.850595 0.000018 LBFGSLineSearch: 7 01:41:15 -25.850595 0.000000 Minimization converged after 7 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:23 -26.038119 0.037505 LBFGSLineSearch: 1 01:41:25 -26.038535 0.022616 LBFGSLineSearch: 2 01:41:26 -26.038631 0.008921 LBFGSLineSearch: 3 01:41:27 -26.038636 0.006713 LBFGSLineSearch: 4 01:41:30 -26.038671 0.002923 LBFGSLineSearch: 5 01:41:32 -26.038675 0.003547 LBFGSLineSearch: 6 01:41:33 -26.038684 0.000025 LBFGSLineSearch: 7 01:41:35 -26.038684 0.000000 Minimization converged after 7 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:43 -26.227347 0.037733 LBFGSLineSearch: 1 01:41:44 -26.227776 0.023188 LBFGSLineSearch: 2 01:41:45 -26.227879 0.009375 LBFGSLineSearch: 3 01:41:46 -26.227883 0.008166 LBFGSLineSearch: 4 01:41:48 -26.227892 0.009013 LBFGSLineSearch: 5 01:41:49 -26.227923 0.003404 LBFGSLineSearch: 6 01:41:49 -26.227925 0.002965 LBFGSLineSearch: 7 01:41:50 -26.227928 0.003801 LBFGSLineSearch: 8 01:41:51 -26.227937 0.001897 LBFGSLineSearch: 9 01:41:52 -26.227938 0.000321 LBFGSLineSearch: 10 01:41:52 -26.227938 0.000000 Minimization converged after 10 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:00 -26.417792 0.037971 LBFGSLineSearch: 1 01:42:01 -26.418236 0.023809 LBFGSLineSearch: 2 01:42:02 -26.418347 0.009869 LBFGSLineSearch: 3 01:42:03 -26.418352 0.008465 LBFGSLineSearch: 4 01:42:04 -26.418361 0.009207 LBFGSLineSearch: 5 01:42:05 -26.418395 0.003595 LBFGSLineSearch: 6 01:42:06 -26.418399 0.003084 LBFGSLineSearch: 7 01:42:07 -26.418402 0.003733 LBFGSLineSearch: 8 01:42:07 -26.418410 0.002596 LBFGSLineSearch: 9 01:42:07 -26.418412 0.000808 LBFGSLineSearch: 10 01:42:08 -26.418412 0.000001 Minimization converged after 10 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:14 -26.609517 0.038222 LBFGSLineSearch: 1 01:42:15 -26.609978 0.024484 LBFGSLineSearch: 2 01:42:17 -26.610097 0.010407 LBFGSLineSearch: 3 01:42:18 -26.610103 0.008795 LBFGSLineSearch: 4 01:42:18 -26.610113 0.009489 LBFGSLineSearch: 5 01:42:19 -26.610152 0.003734 LBFGSLineSearch: 6 01:42:20 -26.610156 0.003216 LBFGSLineSearch: 7 01:42:20 -26.610159 0.003818 LBFGSLineSearch: 8 01:42:21 -26.610168 0.002753 LBFGSLineSearch: 9 01:42:21 -26.610170 0.000938 LBFGSLineSearch: 10 01:42:22 -26.610171 0.000001 Minimization converged after 10 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:30 -26.802594 0.038486 LBFGSLineSearch: 1 01:42:32 -26.803072 0.025224 LBFGSLineSearch: 2 01:42:36 -26.803201 0.011003 LBFGSLineSearch: 3 01:42:37 -26.803208 0.009164 LBFGSLineSearch: 4 01:42:39 -26.803219 0.009847 LBFGSLineSearch: 5 01:42:40 -26.803263 0.003828 LBFGSLineSearch: 6 01:42:40 -26.803267 0.003364 LBFGSLineSearch: 7 01:42:41 -26.803271 0.003995 LBFGSLineSearch: 8 01:42:41 -26.803281 0.002790 LBFGSLineSearch: 9 01:42:41 -26.803284 0.000916 LBFGSLineSearch: 10 01:42:41 -26.803284 0.000001 Minimization converged after 10 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:48 -26.997101 0.038764 LBFGSLineSearch: 1 01:42:50 -26.997598 0.026038 LBFGSLineSearch: 2 01:42:51 -26.997738 0.011665 LBFGSLineSearch: 3 01:42:52 -26.997748 0.009579 LBFGSLineSearch: 4 01:42:54 -26.997760 0.010284 LBFGSLineSearch: 5 01:42:55 -26.997811 0.003892 LBFGSLineSearch: 6 01:42:56 -26.997815 0.003531 LBFGSLineSearch: 7 01:42:58 -26.997819 0.004255 LBFGSLineSearch: 8 01:43:00 -26.997830 0.002611 LBFGSLineSearch: 9 01:43:01 -26.997833 0.000697 LBFGSLineSearch: 10 01:43:01 -26.997833 0.000001 Minimization converged after 10 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:09 -27.193131 0.039060 LBFGSLineSearch: 1 01:43:09 -27.193650 0.026942 LBFGSLineSearch: 2 01:43:10 -27.193803 0.012402 LBFGSLineSearch: 3 01:43:11 -27.193815 0.010051 LBFGSLineSearch: 4 01:43:11 -27.193829 0.010003 LBFGSLineSearch: 5 01:43:11 -27.193886 0.006503 LBFGSLineSearch: 6 01:43:12 -27.193893 0.003823 LBFGSLineSearch: 7 01:43:12 -27.193895 0.004523 LBFGSLineSearch: 8 01:43:13 -27.193913 0.000096 LBFGSLineSearch: 9 01:43:13 -27.193913 0.000002 Minimization converged after 9 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:24 -27.390793 0.039378 LBFGSLineSearch: 1 01:43:24 -27.391336 0.027954 LBFGSLineSearch: 2 01:43:26 -27.391504 0.013239 LBFGSLineSearch: 3 01:43:29 -27.391520 0.010594 LBFGSLineSearch: 4 01:43:29 -27.391536 0.009702 LBFGSLineSearch: 5 01:43:31 -27.391593 0.009919 LBFGSLineSearch: 6 01:43:32 -27.391608 0.004703 LBFGSLineSearch: 7 01:43:33 -27.391611 0.003852 LBFGSLineSearch: 8 01:43:36 -27.391615 0.005301 LBFGSLineSearch: 9 01:43:36 -27.391632 0.001535 LBFGSLineSearch: 10 01:43:36 -27.391633 0.000006 Minimization converged after 10 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:42 -27.590215 0.039722 LBFGSLineSearch: 1 01:43:45 -27.590784 0.029093 LBFGSLineSearch: 2 01:43:47 -27.590970 0.014191 LBFGSLineSearch: 3 01:43:48 -27.590991 0.011228 LBFGSLineSearch: 4 01:43:51 -27.591009 0.009516 LBFGSLineSearch: 5 01:43:51 -27.591069 0.012030 LBFGSLineSearch: 6 01:43:51 -27.591093 0.006067 LBFGSLineSearch: 7 01:43:52 -27.591099 0.004123 LBFGSLineSearch: 8 01:43:52 -27.591105 0.004837 LBFGSLineSearch: 9 01:43:52 -27.591119 0.005165 LBFGSLineSearch: 10 01:43:53 -27.591124 0.001925 LBFGSLineSearch: 11 01:43:53 -27.591125 0.000003 Minimization converged after 11 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:00 -27.791553 0.040088 LBFGSLineSearch: 1 01:44:00 -27.792152 0.030397 LBFGSLineSearch: 2 01:44:01 -27.792359 0.015296 LBFGSLineSearch: 3 01:44:01 -27.792387 0.011979 LBFGSLineSearch: 4 01:44:02 -27.792408 0.009420 LBFGSLineSearch: 5 01:44:02 -27.792476 0.013455 LBFGSLineSearch: 6 01:44:02 -27.792517 0.004536 LBFGSLineSearch: 7 01:44:03 -27.792547 0.002764 LBFGSLineSearch: 8 01:44:04 -27.792549 0.000187 LBFGSLineSearch: 9 01:44:04 -27.792549 0.000000 Minimization converged after 9 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:13 -27.995002 0.040491 LBFGSLineSearch: 1 01:44:14 -27.995635 0.031905 LBFGSLineSearch: 2 01:44:14 -27.995869 0.016590 LBFGSLineSearch: 3 01:44:14 -27.995907 0.012893 LBFGSLineSearch: 4 01:44:14 -27.995938 0.013650 LBFGSLineSearch: 5 01:44:15 -27.996066 0.004348 LBFGSLineSearch: 6 01:44:15 -27.996069 0.004889 LBFGSLineSearch: 7 01:44:15 -27.996075 0.005854 LBFGSLineSearch: 8 01:44:15 -27.996101 0.002505 LBFGSLineSearch: 9 01:44:15 -27.996107 0.000019 LBFGSLineSearch: 10 01:44:16 -27.996107 0.000000 Minimization converged after 10 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:23 -28.200814 0.040942 LBFGSLineSearch: 1 01:44:24 -28.201488 0.033691 LBFGSLineSearch: 2 01:44:24 -28.201756 0.018154 LBFGSLineSearch: 3 01:44:25 -28.201808 0.014041 LBFGSLineSearch: 4 01:44:26 -28.201848 0.014475 LBFGSLineSearch: 5 01:44:27 -28.202013 0.004640 LBFGSLineSearch: 6 01:44:28 -28.202018 0.005373 LBFGSLineSearch: 7 01:44:29 -28.202025 0.006331 LBFGSLineSearch: 8 01:44:29 -28.202059 0.002588 LBFGSLineSearch: 9 01:44:29 -28.202066 0.000024 LBFGSLineSearch: 10 01:44:29 -28.202066 0.000004 Minimization converged after 10 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:37 -28.409336 0.041454 LBFGSLineSearch: 1 01:44:39 -28.410057 0.035861 LBFGSLineSearch: 2 01:44:40 -28.410370 0.020100 LBFGSLineSearch: 3 01:44:41 -28.410445 0.015545 LBFGSLineSearch: 4 01:44:43 -28.410495 0.015192 LBFGSLineSearch: 5 01:44:43 -28.410721 0.005470 LBFGSLineSearch: 6 01:44:43 -28.410734 0.006017 LBFGSLineSearch: 7 01:44:43 -28.410744 0.006593 LBFGSLineSearch: 8 01:44:44 -28.410779 0.003868 LBFGSLineSearch: 9 01:44:44 -28.410793 0.001552 LBFGSLineSearch: 10 01:44:45 -28.410796 0.000008 Minimization converged after 10 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:54 -28.621077 0.042065 LBFGSLineSearch: 1 01:44:55 -28.621858 0.038604 LBFGSLineSearch: 2 01:44:56 -28.622337 0.017883 LBFGSLineSearch: 3 01:44:57 -28.622420 0.023143 LBFGSLineSearch: 4 01:44:58 -28.622768 0.005975 LBFGSLineSearch: 5 01:44:58 -28.622778 0.007104 LBFGSLineSearch: 6 01:44:58 -28.622790 0.008091 LBFGSLineSearch: 7 01:44:58 -28.622870 0.000373 LBFGSLineSearch: 8 01:44:59 -28.622870 0.000017 LBFGSLineSearch: 9 01:44:59 -28.622870 0.000004 Minimization converged after 9 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:07 -28.836899 0.042810 LBFGSLineSearch: 1 01:45:07 -28.837758 0.040259 LBFGSLineSearch: 2 01:45:08 -28.838197 0.027340 LBFGSLineSearch: 3 01:45:08 -28.838408 0.020576 LBFGSLineSearch: 4 01:45:08 -28.838430 0.020347 LBFGSLineSearch: 5 01:45:08 -28.838481 0.023075 LBFGSLineSearch: 6 01:45:08 -28.839190 0.008116 LBFGSLineSearch: 7 01:45:08 -28.839210 0.008593 LBFGSLineSearch: 8 01:45:08 -28.839222 0.008829 LBFGSLineSearch: 9 01:45:08 -28.839357 0.000718 LBFGSLineSearch: 10 01:45:09 -28.839357 0.000021 LBFGSLineSearch: 11 01:45:09 -28.839357 0.000001 Minimization converged after 11 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:18 -29.058721 0.043873 LBFGSLineSearch: 1 01:45:19 -29.059689 0.042172 LBFGSLineSearch: 2 01:45:20 -29.060123 0.048662 LBFGSLineSearch: 3 01:45:21 -29.060742 0.027568 LBFGSLineSearch: 4 01:45:22 -29.060903 0.032529 LBFGSLineSearch: 5 01:45:22 -29.063518 0.033565 LBFGSLineSearch: 6 01:45:22 -32.035227 2.475109 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 6 steps. Final forces: [[ 1.51883108e-31 -1.51883108e-31 1.29351904e-31] [-1.15400567e+00 1.19137669e-01 -1.75513693e-16] [ 1.15400567e+00 -1.19137669e-01 1.75513693e-16] [-1.19137669e-01 -1.15400567e+00 -1.50472393e-16] [ 1.19137669e-01 1.15400567e+00 6.72510808e-17]] Final stress: [ 7.57981369e-02 7.57981369e-02 3.53398521e-02 -8.10523577e-18 -3.23457343e-17 1.49404917e-16] Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:31 -32.499150 2.567894 Failed to get energy or crystal structure at pressure -19.5 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')