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_mP10_11_e_4e" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 6.350700782677935, "source-unit": "angstrom", "si-unit": "m", "si-value": 6.350700782677935e-10 }, "parameter-names": { "source-value": [ "b/a", "c/a", "beta", "x1", "z1", "x2", "z2", "x3", "z3", "x4", "z4", "x5", "z5" ] }, "parameter-values": { "source-value": [ 0.4303518506259613, 0.9334767714473816, 101.34257554332065, 0.2634004586243144, 0.8827916229291293, 0.8264047528955658, 0.8903958831994583, 0.5201794887734956, 0.16733137158668976, 0.9264021398623117, 0.31857461539427234, 0.32187190338542493, 0.48756002626280526 ] }, "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_329801609112_000" ] ] }, "coordinates-file": { "source-value": "instance-1.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-1.poscar" }, "meta": { "uuid": "TE_196224119665_003-and-SM_652425777808_001-1753137575-tr", "path": "tr/TE_196224119665_003-and-SM_652425777808_001-1753137575-tr", "type": "tr", "_id": "TE_196224119665_003-and-SM_652425777808_001-1753137575-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_AB4_mP10_11_e_4e_CFe__TE_196224119665_003", "short-id": "TE_196224119665_003", "kimid-prefix": "EquilibriumCrystalStructure_AB4_mP10_11_e_4e_CFe", "kimid-typecode": "te", "kimid-number": "196224119665", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_AB4_mP10_11_e_4e_CFe", "type": "te", "kimnum": "196224119665", "version": 3, "shortcode": "TE_196224119665", "kimcode": "EquilibriumCrystalStructure_AB4_mP10_11_e_4e_CFe__TE_196224119665_003", "path": "te/EquilibriumCrystalStructure_AB4_mP10_11_e_4e_CFe__TE_196224119665_003", "approved": true, "_id": "EquilibriumCrystalStructure_AB4_mP10_11_e_4e_CFe__TE_196224119665_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_mP10_11_e_4e 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_mP10_11_e_4e 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): 6.9852, b/a: 0.4089933, c/a: 0.87735498, beta: 102.649, x1: 0.73977627, z1: 0.13501917, x2: 0.19064933, z2: 0.12620311, x3: 0.47972681, z3: 0.8350018, x4: 0.081032821, z4: 0.67902396, x5: 0.66972022, z5: 0.5039733, obtained from OpenKIM Reference Data item RD_329801609112_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 22:28:00.006475" }, "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_mP10_11_e_4e_CFe__TE_196224119665_003", "simulator-model": "Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001", "domain": "openkim.org", "test-result-id": "TE_196224119665_003-and-SM_652425777808_001-1753137575-tr", "created_on": "2025-07-21 23:20:14.448406", "dependencies": [] }, "created_on": "2025-07-21 23:20:14.448406", "inserted_on": "2025-07-21 23:23:24.918585", "latest": true } ] NOTE: The configuration you provided has a maximum force component 0.001099899486333756 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 01:06:30 -47.218638 0.031548 LBFGSLineSearch: 1 01:06:31 -47.219020 0.020931 LBFGSLineSearch: 2 01:06:31 -47.219062 0.004557 LBFGSLineSearch: 3 01:06:32 -47.219066 0.002506 LBFGSLineSearch: 4 01:06:33 -47.219067 0.002695 LBFGSLineSearch: 5 01:06:34 -47.219068 0.002384 LBFGSLineSearch: 6 01:06:35 -47.219069 0.001669 LBFGSLineSearch: 7 01:06:36 -47.219071 0.001456 LBFGSLineSearch: 8 01:06:37 -47.219072 0.001910 LBFGSLineSearch: 9 01:06:38 -47.219073 0.001666 LBFGSLineSearch: 10 01:06:39 -47.219075 0.001644 LBFGSLineSearch: 11 01:06:40 -47.219077 0.001602 LBFGSLineSearch: 12 01:06:40 -47.219077 0.000498 LBFGSLineSearch: 13 01:06:40 -47.219077 0.000511 LBFGSLineSearch: 14 01:06:41 -47.219077 0.000565 LBFGSLineSearch: 15 01:06:42 -47.219077 0.000422 LBFGSLineSearch: 16 01:06:42 -47.219077 0.000454 LBFGSLineSearch: 17 01:06:43 -47.219077 0.000471 LBFGSLineSearch: 18 01:06:44 -47.219077 0.000378 LBFGSLineSearch: 19 01:06:44 -47.219078 0.000129 LBFGSLineSearch: 20 01:06:44 -47.219078 0.000079 LBFGSLineSearch: 21 01:06:44 -47.219078 0.000063 LBFGSLineSearch: 22 01:06:45 -47.219078 0.000034 LBFGSLineSearch: 23 01:06:45 -47.219078 0.000020 LBFGSLineSearch: 24 01:06:46 -47.219078 0.000020 LBFGSLineSearch: 25 01:06:46 -47.219078 0.000004 Minimization converged after 25 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:06:55 -47.180629 0.003848 LBFGSLineSearch: 1 01:06:55 -47.180635 0.002033 LBFGSLineSearch: 2 01:06:56 -47.180636 0.000542 LBFGSLineSearch: 3 01:06:58 -47.180636 0.000352 LBFGSLineSearch: 4 01:06:59 -47.180636 0.000207 LBFGSLineSearch: 5 01:06:59 -47.180636 0.000175 LBFGSLineSearch: 6 01:06:59 -47.180636 0.000291 LBFGSLineSearch: 7 01:06:59 -47.180636 0.000218 LBFGSLineSearch: 8 01:06:59 -47.180636 0.000268 LBFGSLineSearch: 9 01:06:59 -47.180636 0.000145 LBFGSLineSearch: 10 01:06:59 -47.180636 0.000205 LBFGSLineSearch: 11 01:06:59 -47.180636 0.000258 LBFGSLineSearch: 12 01:07:00 -47.180636 0.000086 LBFGSLineSearch: 13 01:07:00 -47.180636 0.000051 LBFGSLineSearch: 14 01:07:00 -47.180636 0.000055 LBFGSLineSearch: 15 01:07:00 -47.180636 0.000060 LBFGSLineSearch: 16 01:07:00 -47.180636 0.000067 LBFGSLineSearch: 17 01:07:00 -47.180636 0.000052 LBFGSLineSearch: 18 01:07:00 -47.180636 0.000070 LBFGSLineSearch: 19 01:07:00 -47.180636 0.000067 LBFGSLineSearch: 20 01:07:00 -47.180636 0.000014 LBFGSLineSearch: 21 01:07:00 -47.180636 0.000009 Minimization converged after 21 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:10 -47.137494 0.004316 LBFGSLineSearch: 1 01:07:11 -47.137501 0.002281 LBFGSLineSearch: 2 01:07:12 -47.137502 0.000609 LBFGSLineSearch: 3 01:07:12 -47.137502 0.000394 LBFGSLineSearch: 4 01:07:13 -47.137502 0.000237 LBFGSLineSearch: 5 01:07:13 -47.137502 0.000192 LBFGSLineSearch: 6 01:07:13 -47.137502 0.000318 LBFGSLineSearch: 7 01:07:14 -47.137502 0.000245 LBFGSLineSearch: 8 01:07:14 -47.137502 0.000294 LBFGSLineSearch: 9 01:07:15 -47.137502 0.000261 LBFGSLineSearch: 10 01:07:15 -47.137502 0.000210 LBFGSLineSearch: 11 01:07:15 -47.137502 0.000283 LBFGSLineSearch: 12 01:07:16 -47.137502 0.000092 LBFGSLineSearch: 13 01:07:16 -47.137502 0.000072 LBFGSLineSearch: 14 01:07:16 -47.137502 0.000067 LBFGSLineSearch: 15 01:07:16 -47.137502 0.000070 LBFGSLineSearch: 16 01:07:16 -47.137502 0.000059 LBFGSLineSearch: 17 01:07:17 -47.137502 0.000065 LBFGSLineSearch: 18 01:07:17 -47.137502 0.000064 LBFGSLineSearch: 19 01:07:18 -47.137502 0.000051 LBFGSLineSearch: 20 01:07:18 -47.137502 0.000043 LBFGSLineSearch: 21 01:07:19 -47.137502 0.000061 LBFGSLineSearch: 22 01:07:19 -47.137502 0.000052 LBFGSLineSearch: 23 01:07:19 -47.137502 0.000010 Minimization converged after 23 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:31 -47.089095 0.004845 LBFGSLineSearch: 1 01:07:35 -47.089104 0.002562 LBFGSLineSearch: 2 01:07:36 -47.089105 0.000684 LBFGSLineSearch: 3 01:07:37 -47.089105 0.000441 LBFGSLineSearch: 4 01:07:38 -47.089105 0.000273 LBFGSLineSearch: 5 01:07:39 -47.089105 0.000209 LBFGSLineSearch: 6 01:07:40 -47.089105 0.000347 LBFGSLineSearch: 7 01:07:41 -47.089105 0.000276 LBFGSLineSearch: 8 01:07:41 -47.089105 0.000300 LBFGSLineSearch: 9 01:07:43 -47.089105 0.000392 LBFGSLineSearch: 10 01:07:45 -47.089105 0.000275 LBFGSLineSearch: 11 01:07:46 -47.089105 0.000237 LBFGSLineSearch: 12 01:07:47 -47.089105 0.000109 LBFGSLineSearch: 13 01:07:48 -47.089105 0.000073 LBFGSLineSearch: 14 01:07:49 -47.089105 0.000074 LBFGSLineSearch: 15 01:07:51 -47.089105 0.000065 LBFGSLineSearch: 16 01:07:51 -47.089105 0.000100 LBFGSLineSearch: 17 01:07:52 -47.089105 0.000021 LBFGSLineSearch: 18 01:07:53 -47.089105 0.000016 LBFGSLineSearch: 19 01:07:53 -47.089105 0.000005 Minimization converged after 19 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:06 -47.034794 0.005435 LBFGSLineSearch: 1 01:08:07 -47.034805 0.002869 LBFGSLineSearch: 2 01:08:08 -47.034806 0.000768 LBFGSLineSearch: 3 01:08:09 -47.034806 0.000492 LBFGSLineSearch: 4 01:08:09 -47.034806 0.000312 LBFGSLineSearch: 5 01:08:11 -47.034806 0.000228 LBFGSLineSearch: 6 01:08:11 -47.034806 0.000378 LBFGSLineSearch: 7 01:08:12 -47.034806 0.000273 LBFGSLineSearch: 8 01:08:12 -47.034806 0.000312 LBFGSLineSearch: 9 01:08:13 -47.034806 0.000370 LBFGSLineSearch: 10 01:08:13 -47.034807 0.000309 LBFGSLineSearch: 11 01:08:14 -47.034807 0.000126 LBFGSLineSearch: 12 01:08:14 -47.034807 0.000120 LBFGSLineSearch: 13 01:08:15 -47.034807 0.000096 LBFGSLineSearch: 14 01:08:15 -47.034807 0.000083 LBFGSLineSearch: 15 01:08:16 -47.034807 0.000109 LBFGSLineSearch: 16 01:08:17 -47.034807 0.000071 LBFGSLineSearch: 17 01:08:17 -47.034807 0.000080 LBFGSLineSearch: 18 01:08:18 -47.034807 0.000116 LBFGSLineSearch: 19 01:08:18 -47.034807 0.000088 LBFGSLineSearch: 20 01:08:18 -47.034807 0.000072 LBFGSLineSearch: 21 01:08:19 -47.034807 0.000039 LBFGSLineSearch: 22 01:08:20 -47.034807 0.000014 LBFGSLineSearch: 23 01:08:22 -47.034807 0.000015 LBFGSLineSearch: 24 01:08:25 -47.034807 0.000006 Minimization converged after 24 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:37 -46.973873 0.006097 LBFGSLineSearch: 1 01:08:38 -46.973887 0.003212 LBFGSLineSearch: 2 01:08:38 -46.973888 0.000862 LBFGSLineSearch: 3 01:08:38 -46.973889 0.000542 LBFGSLineSearch: 4 01:08:39 -46.973889 0.000343 LBFGSLineSearch: 5 01:08:39 -46.973889 0.000249 LBFGSLineSearch: 6 01:08:40 -46.973889 0.000333 LBFGSLineSearch: 7 01:08:41 -46.973889 0.000470 LBFGSLineSearch: 8 01:08:43 -46.973889 0.000327 LBFGSLineSearch: 9 01:08:44 -46.973889 0.000292 LBFGSLineSearch: 10 01:08:47 -46.973889 0.000388 LBFGSLineSearch: 11 01:08:50 -46.973889 0.000561 LBFGSLineSearch: 12 01:08:51 -46.973889 0.000345 LBFGSLineSearch: 13 01:08:52 -46.973889 0.000127 LBFGSLineSearch: 14 01:08:52 -46.973889 0.000101 LBFGSLineSearch: 15 01:08:53 -46.973889 0.000106 LBFGSLineSearch: 16 01:08:55 -46.973889 0.000093 LBFGSLineSearch: 17 01:08:56 -46.973889 0.000102 LBFGSLineSearch: 18 01:08:57 -46.973889 0.000108 LBFGSLineSearch: 19 01:08:59 -46.973889 0.000071 LBFGSLineSearch: 20 01:09:01 -46.973889 0.000090 LBFGSLineSearch: 21 01:09:02 -46.973889 0.000092 LBFGSLineSearch: 22 01:09:03 -46.973889 0.000082 LBFGSLineSearch: 23 01:09:04 -46.973889 0.000035 LBFGSLineSearch: 24 01:09:06 -46.973889 0.000016 LBFGSLineSearch: 25 01:09:09 -46.973889 0.000010 Minimization converged after 25 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:18 -46.905530 0.006839 LBFGSLineSearch: 1 01:09:19 -46.905548 0.003593 LBFGSLineSearch: 2 01:09:19 -46.905549 0.000967 LBFGSLineSearch: 3 01:09:21 -46.905549 0.000556 LBFGSLineSearch: 4 01:09:21 -46.905550 0.000590 LBFGSLineSearch: 5 01:09:22 -46.905550 0.000340 LBFGSLineSearch: 6 01:09:23 -46.905550 0.000346 LBFGSLineSearch: 7 01:09:24 -46.905550 0.000362 LBFGSLineSearch: 8 01:09:25 -46.905550 0.000406 LBFGSLineSearch: 9 01:09:27 -46.905550 0.000457 LBFGSLineSearch: 10 01:09:30 -46.905550 0.000389 LBFGSLineSearch: 11 01:09:32 -46.905550 0.000185 LBFGSLineSearch: 12 01:09:33 -46.905550 0.000126 LBFGSLineSearch: 13 01:09:34 -46.905550 0.000115 LBFGSLineSearch: 14 01:09:34 -46.905550 0.000097 LBFGSLineSearch: 15 01:09:35 -46.905550 0.000111 LBFGSLineSearch: 16 01:09:36 -46.905550 0.000098 LBFGSLineSearch: 17 01:09:37 -46.905550 0.000081 LBFGSLineSearch: 18 01:09:38 -46.905550 0.000079 LBFGSLineSearch: 19 01:09:40 -46.905550 0.000127 LBFGSLineSearch: 20 01:09:40 -46.905550 0.000087 LBFGSLineSearch: 21 01:09:42 -46.905550 0.000053 LBFGSLineSearch: 22 01:09:44 -46.905550 0.000021 LBFGSLineSearch: 23 01:09:46 -46.905550 0.000018 LBFGSLineSearch: 24 01:09:48 -46.905550 0.000007 Minimization converged after 24 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:58 -46.828865 0.007673 LBFGSLineSearch: 1 01:10:00 -46.828888 0.004026 LBFGSLineSearch: 2 01:10:01 -46.828890 0.001086 LBFGSLineSearch: 3 01:10:03 -46.828890 0.000587 LBFGSLineSearch: 4 01:10:05 -46.828890 0.000705 LBFGSLineSearch: 5 01:10:06 -46.828890 0.000377 LBFGSLineSearch: 6 01:10:07 -46.828890 0.000395 LBFGSLineSearch: 7 01:10:07 -46.828890 0.000404 LBFGSLineSearch: 8 01:10:08 -46.828890 0.000446 LBFGSLineSearch: 9 01:10:08 -46.828890 0.000508 LBFGSLineSearch: 10 01:10:09 -46.828890 0.000435 LBFGSLineSearch: 11 01:10:12 -46.828890 0.000212 LBFGSLineSearch: 12 01:10:15 -46.828890 0.000173 LBFGSLineSearch: 13 01:10:16 -46.828891 0.000154 LBFGSLineSearch: 14 01:10:19 -46.828891 0.000125 LBFGSLineSearch: 15 01:10:20 -46.828891 0.000108 LBFGSLineSearch: 16 01:10:21 -46.828891 0.000132 LBFGSLineSearch: 17 01:10:22 -46.828891 0.000110 LBFGSLineSearch: 18 01:10:23 -46.828891 0.000103 LBFGSLineSearch: 19 01:10:23 -46.828891 0.000101 LBFGSLineSearch: 20 01:10:24 -46.828891 0.000136 LBFGSLineSearch: 21 01:10:25 -46.828891 0.000023 LBFGSLineSearch: 22 01:10:26 -46.828891 0.000009 Minimization converged after 22 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:36 -46.742872 0.008607 LBFGSLineSearch: 1 01:10:37 -46.742901 0.004508 LBFGSLineSearch: 2 01:10:38 -46.742903 0.001219 LBFGSLineSearch: 3 01:10:39 -46.742903 0.000655 LBFGSLineSearch: 4 01:10:41 -46.742903 0.000780 LBFGSLineSearch: 5 01:10:43 -46.742903 0.000422 LBFGSLineSearch: 6 01:10:45 -46.742904 0.000479 LBFGSLineSearch: 7 01:10:46 -46.742904 0.000516 LBFGSLineSearch: 8 01:10:46 -46.742904 0.000573 LBFGSLineSearch: 9 01:10:47 -46.742904 0.000444 LBFGSLineSearch: 10 01:10:48 -46.742904 0.000450 LBFGSLineSearch: 11 01:10:48 -46.742904 0.000510 LBFGSLineSearch: 12 01:10:48 -46.742904 0.000191 LBFGSLineSearch: 13 01:10:50 -46.742904 0.000133 LBFGSLineSearch: 14 01:10:52 -46.742904 0.000129 LBFGSLineSearch: 15 01:10:53 -46.742904 0.000121 LBFGSLineSearch: 16 01:10:54 -46.742904 0.000143 LBFGSLineSearch: 17 01:10:56 -46.742904 0.000182 LBFGSLineSearch: 18 01:10:57 -46.742904 0.000029 LBFGSLineSearch: 19 01:11:00 -46.742904 0.000011 LBFGSLineSearch: 20 01:11:00 -46.742904 0.000009 Minimization converged after 20 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:09 -46.646424 0.009654 LBFGSLineSearch: 1 01:11:11 -46.646459 0.005043 LBFGSLineSearch: 2 01:11:12 -46.646463 0.001369 LBFGSLineSearch: 3 01:11:14 -46.646463 0.000733 LBFGSLineSearch: 4 01:11:15 -46.646463 0.000866 LBFGSLineSearch: 5 01:11:16 -46.646463 0.000472 LBFGSLineSearch: 6 01:11:17 -46.646463 0.000541 LBFGSLineSearch: 7 01:11:18 -46.646463 0.000563 LBFGSLineSearch: 8 01:11:18 -46.646463 0.000583 LBFGSLineSearch: 9 01:11:20 -46.646464 0.000763 LBFGSLineSearch: 10 01:11:20 -46.646464 0.000554 LBFGSLineSearch: 11 01:11:21 -46.646464 0.000253 LBFGSLineSearch: 12 01:11:21 -46.646464 0.000148 LBFGSLineSearch: 13 01:11:22 -46.646464 0.000145 LBFGSLineSearch: 14 01:11:24 -46.646464 0.000189 LBFGSLineSearch: 15 01:11:24 -46.646464 0.000136 LBFGSLineSearch: 16 01:11:25 -46.646464 0.000205 LBFGSLineSearch: 17 01:11:25 -46.646464 0.000115 LBFGSLineSearch: 18 01:11:25 -46.646464 0.000033 LBFGSLineSearch: 19 01:11:25 -46.646464 0.000016 LBFGSLineSearch: 20 01:11:26 -46.646464 0.000011 LBFGSLineSearch: 21 01:11:26 -46.646464 0.000000 Minimization converged after 21 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:38 -46.538259 0.010821 LBFGSLineSearch: 1 01:11:39 -46.538304 0.005639 LBFGSLineSearch: 2 01:11:40 -46.538307 0.001538 LBFGSLineSearch: 3 01:11:40 -46.538308 0.000816 LBFGSLineSearch: 4 01:11:41 -46.538308 0.000946 LBFGSLineSearch: 5 01:11:42 -46.538308 0.000528 LBFGSLineSearch: 6 01:11:43 -46.538308 0.000649 LBFGSLineSearch: 7 01:11:44 -46.538308 0.000580 LBFGSLineSearch: 8 01:11:44 -46.538308 0.000474 LBFGSLineSearch: 9 01:11:45 -46.538309 0.000662 LBFGSLineSearch: 10 01:11:47 -46.538309 0.000902 LBFGSLineSearch: 11 01:11:47 -46.538309 0.000615 LBFGSLineSearch: 12 01:11:48 -46.538309 0.000247 LBFGSLineSearch: 13 01:11:49 -46.538309 0.000151 LBFGSLineSearch: 14 01:11:50 -46.538309 0.000198 LBFGSLineSearch: 15 01:11:51 -46.538309 0.000158 LBFGSLineSearch: 16 01:11:52 -46.538309 0.000186 LBFGSLineSearch: 17 01:11:54 -46.538309 0.000229 LBFGSLineSearch: 18 01:11:55 -46.538309 0.000037 LBFGSLineSearch: 19 01:11:55 -46.538309 0.000029 LBFGSLineSearch: 20 01:11:55 -46.538309 0.000010 Minimization converged after 20 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:07 -46.416966 0.012140 LBFGSLineSearch: 1 01:12:08 -46.417022 0.006301 LBFGSLineSearch: 2 01:12:08 -46.417027 0.001727 LBFGSLineSearch: 3 01:12:08 -46.417028 0.000908 LBFGSLineSearch: 4 01:12:09 -46.417028 0.001034 LBFGSLineSearch: 5 01:12:09 -46.417028 0.000589 LBFGSLineSearch: 6 01:12:10 -46.417028 0.000757 LBFGSLineSearch: 7 01:12:10 -46.417028 0.000621 LBFGSLineSearch: 8 01:12:11 -46.417028 0.000792 LBFGSLineSearch: 9 01:12:12 -46.417029 0.000684 LBFGSLineSearch: 10 01:12:13 -46.417029 0.000733 LBFGSLineSearch: 11 01:12:14 -46.417029 0.000306 LBFGSLineSearch: 12 01:12:15 -46.417029 0.000277 LBFGSLineSearch: 13 01:12:17 -46.417029 0.000229 LBFGSLineSearch: 14 01:12:18 -46.417029 0.000188 LBFGSLineSearch: 15 01:12:20 -46.417029 0.000247 LBFGSLineSearch: 16 01:12:22 -46.417029 0.000310 LBFGSLineSearch: 17 01:12:24 -46.417029 0.000169 LBFGSLineSearch: 18 01:12:25 -46.417029 0.000161 LBFGSLineSearch: 19 01:12:26 -46.417029 0.000274 LBFGSLineSearch: 20 01:12:26 -46.417029 0.000235 LBFGSLineSearch: 21 01:12:26 -46.417029 0.000038 LBFGSLineSearch: 22 01:12:26 -46.417029 0.000036 LBFGSLineSearch: 23 01:12:26 -46.417029 0.000018 LBFGSLineSearch: 24 01:12:27 -46.417029 0.000013 LBFGSLineSearch: 25 01:12:27 -46.417029 0.000012 LBFGSLineSearch: 26 01:12:27 -46.417029 0.000000 Minimization converged after 26 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:37 -46.280968 0.013606 LBFGSLineSearch: 1 01:12:40 -46.281038 0.007031 LBFGSLineSearch: 2 01:12:42 -46.281044 0.001938 LBFGSLineSearch: 3 01:12:44 -46.281045 0.001013 LBFGSLineSearch: 4 01:12:45 -46.281045 0.001126 LBFGSLineSearch: 5 01:12:46 -46.281045 0.000659 LBFGSLineSearch: 6 01:12:47 -46.281046 0.000887 LBFGSLineSearch: 7 01:12:48 -46.281046 0.000672 LBFGSLineSearch: 8 01:12:50 -46.281046 0.000802 LBFGSLineSearch: 9 01:12:53 -46.281046 0.000728 LBFGSLineSearch: 10 01:12:57 -46.281046 0.000944 LBFGSLineSearch: 11 01:13:00 -46.281047 0.000529 LBFGSLineSearch: 12 01:13:02 -46.281047 0.000702 LBFGSLineSearch: 13 01:13:06 -46.281047 0.000850 LBFGSLineSearch: 14 01:13:07 -46.281047 0.000227 LBFGSLineSearch: 15 01:13:08 -46.281047 0.000212 LBFGSLineSearch: 16 01:13:10 -46.281047 0.000211 LBFGSLineSearch: 17 01:13:11 -46.281047 0.000190 LBFGSLineSearch: 18 01:13:11 -46.281047 0.000231 LBFGSLineSearch: 19 01:13:12 -46.281047 0.000276 LBFGSLineSearch: 20 01:13:13 -46.281047 0.000056 LBFGSLineSearch: 21 01:13:14 -46.281047 0.000044 LBFGSLineSearch: 22 01:13:16 -46.281047 0.000037 LBFGSLineSearch: 23 01:13:17 -46.281047 0.000012 LBFGSLineSearch: 24 01:13:18 -46.281047 0.000011 LBFGSLineSearch: 25 01:13:20 -46.281047 0.000001 Minimization converged after 25 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:31 -46.128501 0.015255 LBFGSLineSearch: 1 01:13:32 -46.128589 0.007855 LBFGSLineSearch: 2 01:13:33 -46.128596 0.002178 LBFGSLineSearch: 3 01:13:34 -46.128597 0.001126 LBFGSLineSearch: 4 01:13:36 -46.128597 0.001249 LBFGSLineSearch: 5 01:13:38 -46.128598 0.000736 LBFGSLineSearch: 6 01:13:40 -46.128598 0.001022 LBFGSLineSearch: 7 01:13:41 -46.128598 0.000752 LBFGSLineSearch: 8 01:13:42 -46.128598 0.000865 LBFGSLineSearch: 9 01:13:42 -46.128598 0.000761 LBFGSLineSearch: 10 01:13:44 -46.128598 0.000836 LBFGSLineSearch: 11 01:13:46 -46.128599 0.001209 LBFGSLineSearch: 12 01:13:48 -46.128599 0.000827 LBFGSLineSearch: 13 01:13:51 -46.128599 0.000298 LBFGSLineSearch: 14 01:13:52 -46.128599 0.000229 LBFGSLineSearch: 15 01:13:53 -46.128599 0.000267 LBFGSLineSearch: 16 01:13:54 -46.128599 0.000235 LBFGSLineSearch: 17 01:13:55 -46.128599 0.000212 LBFGSLineSearch: 18 01:13:57 -46.128599 0.000248 LBFGSLineSearch: 19 01:13:58 -46.128599 0.000310 LBFGSLineSearch: 20 01:13:59 -46.128599 0.000062 LBFGSLineSearch: 21 01:13:59 -46.128599 0.000046 LBFGSLineSearch: 22 01:14:00 -46.128599 0.000040 LBFGSLineSearch: 23 01:14:00 -46.128599 0.000017 LBFGSLineSearch: 24 01:14:02 -46.128599 0.000013 LBFGSLineSearch: 25 01:14:04 -46.128599 0.000001 Minimization converged after 25 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:15 -45.957593 0.017101 LBFGSLineSearch: 1 01:14:17 -45.957704 0.008757 LBFGSLineSearch: 2 01:14:20 -45.957713 0.002446 LBFGSLineSearch: 3 01:14:21 -45.957714 0.001253 LBFGSLineSearch: 4 01:14:21 -45.957714 0.001382 LBFGSLineSearch: 5 01:14:21 -45.957715 0.000822 LBFGSLineSearch: 6 01:14:22 -45.957715 0.001167 LBFGSLineSearch: 7 01:14:22 -45.957715 0.000858 LBFGSLineSearch: 8 01:14:23 -45.957715 0.000926 LBFGSLineSearch: 9 01:14:23 -45.957716 0.000788 LBFGSLineSearch: 10 01:14:23 -45.957716 0.000909 LBFGSLineSearch: 11 01:14:23 -45.957716 0.001333 LBFGSLineSearch: 12 01:14:23 -45.957716 0.000917 LBFGSLineSearch: 13 01:14:24 -45.957717 0.000329 LBFGSLineSearch: 14 01:14:25 -45.957717 0.000252 LBFGSLineSearch: 15 01:14:27 -45.957717 0.000304 LBFGSLineSearch: 16 01:14:27 -45.957717 0.000271 LBFGSLineSearch: 17 01:14:28 -45.957717 0.000240 LBFGSLineSearch: 18 01:14:28 -45.957717 0.000271 LBFGSLineSearch: 19 01:14:29 -45.957717 0.000346 LBFGSLineSearch: 20 01:14:30 -45.957717 0.000108 LBFGSLineSearch: 21 01:14:31 -45.957717 0.000051 LBFGSLineSearch: 22 01:14:31 -45.957717 0.000035 LBFGSLineSearch: 23 01:14:32 -45.957717 0.000014 LBFGSLineSearch: 24 01:14:34 -45.957717 0.000014 LBFGSLineSearch: 25 01:14:35 -45.957717 0.000000 Minimization converged after 25 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:44 -45.766046 0.019167 LBFGSLineSearch: 1 01:14:46 -45.766184 0.009764 LBFGSLineSearch: 2 01:14:49 -45.766195 0.002747 LBFGSLineSearch: 3 01:14:52 -45.766196 0.001394 LBFGSLineSearch: 4 01:14:54 -45.766197 0.001525 LBFGSLineSearch: 5 01:14:55 -45.766197 0.000919 LBFGSLineSearch: 6 01:14:59 -45.766198 0.001314 LBFGSLineSearch: 7 01:15:00 -45.766198 0.000973 LBFGSLineSearch: 8 01:15:02 -45.766198 0.000988 LBFGSLineSearch: 9 01:15:03 -45.766199 0.001090 LBFGSLineSearch: 10 01:15:05 -45.766199 0.001056 LBFGSLineSearch: 11 01:15:06 -45.766199 0.000710 LBFGSLineSearch: 12 01:15:07 -45.766200 0.000553 LBFGSLineSearch: 13 01:15:08 -45.766200 0.000363 LBFGSLineSearch: 14 01:15:09 -45.766200 0.000286 LBFGSLineSearch: 15 01:15:10 -45.766200 0.000308 LBFGSLineSearch: 16 01:15:11 -45.766200 0.000279 LBFGSLineSearch: 17 01:15:12 -45.766200 0.000214 LBFGSLineSearch: 18 01:15:13 -45.766200 0.000367 LBFGSLineSearch: 19 01:15:14 -45.766200 0.000441 LBFGSLineSearch: 20 01:15:15 -45.766200 0.000058 LBFGSLineSearch: 21 01:15:15 -45.766200 0.000034 LBFGSLineSearch: 22 01:15:16 -45.766200 0.000016 LBFGSLineSearch: 23 01:15:19 -45.766200 0.000015 LBFGSLineSearch: 24 01:15:21 -45.766200 0.000000 Minimization converged after 24 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:32 -45.551402 0.021480 LBFGSLineSearch: 1 01:15:33 -45.551574 0.010878 LBFGSLineSearch: 2 01:15:34 -45.551588 0.003086 LBFGSLineSearch: 3 01:15:37 -45.551590 0.001550 LBFGSLineSearch: 4 01:15:40 -45.551590 0.001678 LBFGSLineSearch: 5 01:15:42 -45.551591 0.001029 LBFGSLineSearch: 6 01:15:44 -45.551591 0.001452 LBFGSLineSearch: 7 01:15:44 -45.551591 0.001091 LBFGSLineSearch: 8 01:15:45 -45.551591 0.001056 LBFGSLineSearch: 9 01:15:45 -45.551592 0.001162 LBFGSLineSearch: 10 01:15:46 -45.551593 0.001169 LBFGSLineSearch: 11 01:15:46 -45.551594 0.000500 LBFGSLineSearch: 12 01:15:47 -45.551594 0.000353 LBFGSLineSearch: 13 01:15:47 -45.551594 0.000329 LBFGSLineSearch: 14 01:15:48 -45.551594 0.000343 LBFGSLineSearch: 15 01:15:49 -45.551594 0.000250 LBFGSLineSearch: 16 01:15:50 -45.551594 0.000386 LBFGSLineSearch: 17 01:15:50 -45.551594 0.000506 LBFGSLineSearch: 18 01:15:51 -45.551594 0.000074 LBFGSLineSearch: 19 01:15:52 -45.551594 0.000070 LBFGSLineSearch: 20 01:15:54 -45.551594 0.000024 LBFGSLineSearch: 21 01:15:56 -45.551594 0.000018 LBFGSLineSearch: 22 01:15:59 -45.551594 0.000014 LBFGSLineSearch: 23 01:16:02 -45.551594 0.000000 Minimization converged after 23 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:12 -45.310921 0.024067 LBFGSLineSearch: 1 01:16:14 -45.311136 0.012112 LBFGSLineSearch: 2 01:16:14 -45.311153 0.003467 LBFGSLineSearch: 3 01:16:15 -45.311155 0.001725 LBFGSLineSearch: 4 01:16:15 -45.311156 0.001839 LBFGSLineSearch: 5 01:16:17 -45.311156 0.001155 LBFGSLineSearch: 6 01:16:19 -45.311157 0.001571 LBFGSLineSearch: 7 01:16:19 -45.311157 0.001202 LBFGSLineSearch: 8 01:16:22 -45.311158 0.001139 LBFGSLineSearch: 9 01:16:23 -45.311158 0.001229 LBFGSLineSearch: 10 01:16:24 -45.311159 0.001285 LBFGSLineSearch: 11 01:16:25 -45.311160 0.000537 LBFGSLineSearch: 12 01:16:27 -45.311160 0.000387 LBFGSLineSearch: 13 01:16:27 -45.311160 0.000363 LBFGSLineSearch: 14 01:16:28 -45.311160 0.000397 LBFGSLineSearch: 15 01:16:29 -45.311160 0.000413 LBFGSLineSearch: 16 01:16:30 -45.311160 0.000422 LBFGSLineSearch: 17 01:16:33 -45.311160 0.000081 LBFGSLineSearch: 18 01:16:35 -45.311160 0.000125 LBFGSLineSearch: 19 01:16:37 -45.311160 0.000052 LBFGSLineSearch: 20 01:16:39 -45.311160 0.000021 LBFGSLineSearch: 21 01:16:40 -45.311160 0.000020 LBFGSLineSearch: 22 01:16:41 -45.311160 0.000004 Minimization converged after 22 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:54 -45.041550 0.026964 LBFGSLineSearch: 1 01:16:55 -45.041818 0.013473 LBFGSLineSearch: 2 01:16:57 -45.041838 0.003895 LBFGSLineSearch: 3 01:16:59 -45.041841 0.001921 LBFGSLineSearch: 4 01:17:00 -45.041842 0.002008 LBFGSLineSearch: 5 01:17:00 -45.041843 0.001298 LBFGSLineSearch: 6 01:17:01 -45.041844 0.001658 LBFGSLineSearch: 7 01:17:02 -45.041844 0.001301 LBFGSLineSearch: 8 01:17:03 -45.041844 0.001246 LBFGSLineSearch: 9 01:17:03 -45.041845 0.001073 LBFGSLineSearch: 10 01:17:04 -45.041845 0.001251 LBFGSLineSearch: 11 01:17:07 -45.041846 0.001694 LBFGSLineSearch: 12 01:17:09 -45.041847 0.001307 LBFGSLineSearch: 13 01:17:13 -45.041847 0.000445 LBFGSLineSearch: 14 01:17:14 -45.041847 0.000417 LBFGSLineSearch: 15 01:17:15 -45.041847 0.000451 LBFGSLineSearch: 16 01:17:16 -45.041847 0.000421 LBFGSLineSearch: 17 01:17:17 -45.041847 0.000477 LBFGSLineSearch: 18 01:17:17 -45.041848 0.000426 LBFGSLineSearch: 19 01:17:17 -45.041848 0.000296 LBFGSLineSearch: 20 01:17:17 -45.041848 0.000084 LBFGSLineSearch: 21 01:17:17 -45.041848 0.000073 LBFGSLineSearch: 22 01:17:18 -45.041848 0.000094 LBFGSLineSearch: 23 01:17:18 -45.041848 0.000038 LBFGSLineSearch: 24 01:17:18 -45.041848 0.000020 LBFGSLineSearch: 25 01:17:18 -45.041848 0.000015 LBFGSLineSearch: 26 01:17:19 -45.041848 0.000007 Minimization converged after 26 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:30 -44.739886 0.030200 LBFGSLineSearch: 1 01:17:31 -44.740219 0.014978 LBFGSLineSearch: 2 01:17:32 -44.740244 0.004378 LBFGSLineSearch: 3 01:17:32 -44.740248 0.002135 LBFGSLineSearch: 4 01:17:33 -44.740248 0.002185 LBFGSLineSearch: 5 01:17:35 -44.740249 0.001460 LBFGSLineSearch: 6 01:17:37 -44.740251 0.001645 LBFGSLineSearch: 7 01:17:38 -44.740251 0.001385 LBFGSLineSearch: 8 01:17:39 -44.740251 0.001377 LBFGSLineSearch: 9 01:17:41 -44.740252 0.001218 LBFGSLineSearch: 10 01:17:43 -44.740253 0.001875 LBFGSLineSearch: 11 01:17:44 -44.740254 0.001244 LBFGSLineSearch: 12 01:17:44 -44.740254 0.001527 LBFGSLineSearch: 13 01:17:45 -44.740255 0.000565 LBFGSLineSearch: 14 01:17:46 -44.740255 0.000396 LBFGSLineSearch: 15 01:17:47 -44.740255 0.000470 LBFGSLineSearch: 16 01:17:47 -44.740255 0.000480 LBFGSLineSearch: 17 01:17:48 -44.740255 0.000443 LBFGSLineSearch: 18 01:17:49 -44.740255 0.000536 LBFGSLineSearch: 19 01:17:51 -44.740255 0.000378 LBFGSLineSearch: 20 01:17:51 -44.740255 0.000224 LBFGSLineSearch: 21 01:17:52 -44.740255 0.000095 LBFGSLineSearch: 22 01:17:52 -44.740255 0.000080 LBFGSLineSearch: 23 01:17:53 -44.740255 0.000066 LBFGSLineSearch: 24 01:17:54 -44.740255 0.000054 LBFGSLineSearch: 25 01:17:55 -44.740255 0.000022 LBFGSLineSearch: 26 01:17:56 -44.740255 0.000022 LBFGSLineSearch: 27 01:17:57 -44.740255 0.000008 Minimization converged after 27 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:06 -44.402142 0.033815 LBFGSLineSearch: 1 01:18:07 -44.402556 0.016641 LBFGSLineSearch: 2 01:18:10 -44.402586 0.004915 LBFGSLineSearch: 3 01:18:14 -44.402590 0.002387 LBFGSLineSearch: 4 01:18:18 -44.402591 0.002366 LBFGSLineSearch: 5 01:18:20 -44.402593 0.001640 LBFGSLineSearch: 6 01:18:21 -44.402594 0.001645 LBFGSLineSearch: 7 01:18:24 -44.402595 0.001723 LBFGSLineSearch: 8 01:18:25 -44.402596 0.001682 LBFGSLineSearch: 9 01:18:28 -44.402598 0.001668 LBFGSLineSearch: 10 01:18:30 -44.402599 0.000715 LBFGSLineSearch: 11 01:18:31 -44.402599 0.000616 LBFGSLineSearch: 12 01:18:32 -44.402599 0.000512 LBFGSLineSearch: 13 01:18:33 -44.402599 0.000493 LBFGSLineSearch: 14 01:18:34 -44.402599 0.000561 LBFGSLineSearch: 15 01:18:35 -44.402600 0.000511 LBFGSLineSearch: 16 01:18:36 -44.402600 0.000449 LBFGSLineSearch: 17 01:18:38 -44.402600 0.000183 LBFGSLineSearch: 18 01:18:38 -44.402600 0.000101 LBFGSLineSearch: 19 01:18:39 -44.402600 0.000042 LBFGSLineSearch: 20 01:18:40 -44.402600 0.000027 LBFGSLineSearch: 21 01:18:41 -44.402600 0.000027 LBFGSLineSearch: 22 01:18:42 -44.402600 0.000001 Minimization converged after 22 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:55 -44.024105 0.037850 LBFGSLineSearch: 1 01:18:56 -44.024618 0.018433 LBFGSLineSearch: 2 01:18:57 -44.024655 0.005539 LBFGSLineSearch: 3 01:18:57 -44.024660 0.002658 LBFGSLineSearch: 4 01:18:59 -44.024662 0.002634 LBFGSLineSearch: 5 01:18:59 -44.024663 0.001803 LBFGSLineSearch: 6 01:19:00 -44.024665 0.001692 LBFGSLineSearch: 7 01:19:02 -44.024666 0.001543 LBFGSLineSearch: 8 01:19:06 -44.024667 0.002412 LBFGSLineSearch: 9 01:19:09 -44.024668 0.001676 LBFGSLineSearch: 10 01:19:11 -44.024669 0.001187 LBFGSLineSearch: 11 01:19:11 -44.024669 0.001562 LBFGSLineSearch: 12 01:19:12 -44.024670 0.001607 LBFGSLineSearch: 13 01:19:12 -44.024671 0.000457 LBFGSLineSearch: 14 01:19:13 -44.024671 0.000501 LBFGSLineSearch: 15 01:19:13 -44.024671 0.000553 LBFGSLineSearch: 16 01:19:14 -44.024671 0.000659 LBFGSLineSearch: 17 01:19:15 -44.024671 0.000446 LBFGSLineSearch: 18 01:19:16 -44.024671 0.000562 LBFGSLineSearch: 19 01:19:16 -44.024671 0.000494 LBFGSLineSearch: 20 01:19:17 -44.024671 0.000092 LBFGSLineSearch: 21 01:19:18 -44.024671 0.000096 LBFGSLineSearch: 22 01:19:19 -44.024671 0.000041 LBFGSLineSearch: 23 01:19:20 -44.024671 0.000033 LBFGSLineSearch: 24 01:19:21 -44.024671 0.000032 LBFGSLineSearch: 25 01:19:22 -44.024671 0.000012 LBFGSLineSearch: 26 01:19:23 -44.024671 0.000001 Minimization converged after 26 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:36 -43.601093 0.042358 LBFGSLineSearch: 1 01:19:37 -43.601728 0.020303 LBFGSLineSearch: 2 01:19:38 -43.601772 0.006217 LBFGSLineSearch: 3 01:19:39 -43.601778 0.002925 LBFGSLineSearch: 4 01:19:40 -43.601780 0.002899 LBFGSLineSearch: 5 01:19:40 -43.601782 0.001956 LBFGSLineSearch: 6 01:19:42 -43.601784 0.001824 LBFGSLineSearch: 7 01:19:43 -43.601785 0.001682 LBFGSLineSearch: 8 01:19:43 -43.601786 0.002587 LBFGSLineSearch: 9 01:19:44 -43.601787 0.001758 LBFGSLineSearch: 10 01:19:44 -43.601789 0.001245 LBFGSLineSearch: 11 01:19:45 -43.601789 0.001594 LBFGSLineSearch: 12 01:19:48 -43.601790 0.001691 LBFGSLineSearch: 13 01:19:49 -43.601790 0.000494 LBFGSLineSearch: 14 01:19:50 -43.601791 0.000495 LBFGSLineSearch: 15 01:19:51 -43.601791 0.000552 LBFGSLineSearch: 16 01:19:53 -43.601791 0.000740 LBFGSLineSearch: 17 01:19:54 -43.601791 0.000482 LBFGSLineSearch: 18 01:19:56 -43.601791 0.000679 LBFGSLineSearch: 19 01:19:57 -43.601791 0.000458 LBFGSLineSearch: 20 01:19:58 -43.601791 0.000134 LBFGSLineSearch: 21 01:20:00 -43.601791 0.000093 LBFGSLineSearch: 22 01:20:02 -43.601791 0.000049 LBFGSLineSearch: 23 01:20:03 -43.601791 0.000049 LBFGSLineSearch: 24 01:20:04 -43.601791 0.000029 LBFGSLineSearch: 25 01:20:05 -43.601791 0.000003 Minimization converged after 25 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:16 -43.127903 0.047390 LBFGSLineSearch: 1 01:20:17 -43.128687 0.022282 LBFGSLineSearch: 2 01:20:17 -43.128741 0.006974 LBFGSLineSearch: 3 01:20:18 -43.128748 0.003242 LBFGSLineSearch: 4 01:20:18 -43.128750 0.003203 LBFGSLineSearch: 5 01:20:19 -43.128752 0.002099 LBFGSLineSearch: 6 01:20:20 -43.128755 0.001945 LBFGSLineSearch: 7 01:20:21 -43.128756 0.001811 LBFGSLineSearch: 8 01:20:22 -43.128757 0.002577 LBFGSLineSearch: 9 01:20:23 -43.128758 0.001985 LBFGSLineSearch: 10 01:20:24 -43.128760 0.001689 LBFGSLineSearch: 11 01:20:26 -43.128761 0.001524 LBFGSLineSearch: 12 01:20:29 -43.128761 0.000918 LBFGSLineSearch: 13 01:20:31 -43.128761 0.000571 LBFGSLineSearch: 14 01:20:32 -43.128761 0.000643 LBFGSLineSearch: 15 01:20:32 -43.128762 0.000531 LBFGSLineSearch: 16 01:20:33 -43.128762 0.000586 LBFGSLineSearch: 17 01:20:35 -43.128762 0.000544 LBFGSLineSearch: 18 01:20:38 -43.128762 0.000628 LBFGSLineSearch: 19 01:20:39 -43.128762 0.000150 LBFGSLineSearch: 20 01:20:41 -43.128762 0.000077 LBFGSLineSearch: 21 01:20:43 -43.128762 0.000075 LBFGSLineSearch: 22 01:20:44 -43.128762 0.000075 LBFGSLineSearch: 23 01:20:45 -43.128762 0.000043 LBFGSLineSearch: 24 01:20:47 -43.128762 0.000018 LBFGSLineSearch: 25 01:20:47 -43.128762 0.000007 Minimization converged after 25 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:57 -42.598762 0.053006 LBFGSLineSearch: 1 01:20:57 -42.599730 0.024436 LBFGSLineSearch: 2 01:20:57 -42.599794 0.007820 LBFGSLineSearch: 3 01:20:58 -42.599802 0.003540 LBFGSLineSearch: 4 01:20:58 -42.599805 0.003507 LBFGSLineSearch: 5 01:20:58 -42.599807 0.002256 LBFGSLineSearch: 6 01:20:58 -42.599811 0.002070 LBFGSLineSearch: 7 01:20:59 -42.599812 0.001946 LBFGSLineSearch: 8 01:20:59 -42.599813 0.002494 LBFGSLineSearch: 9 01:21:01 -42.599814 0.002250 LBFGSLineSearch: 10 01:21:03 -42.599816 0.001785 LBFGSLineSearch: 11 01:21:06 -42.599817 0.001379 LBFGSLineSearch: 12 01:21:08 -42.599818 0.000841 LBFGSLineSearch: 13 01:21:09 -42.599818 0.000467 LBFGSLineSearch: 14 01:21:10 -42.599818 0.000487 LBFGSLineSearch: 15 01:21:11 -42.599818 0.000718 LBFGSLineSearch: 16 01:21:13 -42.599818 0.000594 LBFGSLineSearch: 17 01:21:15 -42.599818 0.000568 LBFGSLineSearch: 18 01:21:16 -42.599819 0.000229 LBFGSLineSearch: 19 01:21:17 -42.599819 0.000169 LBFGSLineSearch: 20 01:21:18 -42.599819 0.000132 LBFGSLineSearch: 21 01:21:19 -42.599819 0.000114 LBFGSLineSearch: 22 01:21:19 -42.599819 0.000098 LBFGSLineSearch: 23 01:21:20 -42.599819 0.000074 LBFGSLineSearch: 24 01:21:20 -42.599819 0.000060 LBFGSLineSearch: 25 01:21:20 -42.599819 0.000007 Minimization converged after 25 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:33 -42.007275 0.059257 LBFGSLineSearch: 1 01:21:34 -42.008465 0.026713 LBFGSLineSearch: 2 01:21:34 -42.008541 0.008752 LBFGSLineSearch: 3 01:21:35 -42.008552 0.003843 LBFGSLineSearch: 4 01:21:35 -42.008555 0.003830 LBFGSLineSearch: 5 01:21:35 -42.008558 0.002410 LBFGSLineSearch: 6 01:21:36 -42.008562 0.002189 LBFGSLineSearch: 7 01:21:37 -42.008562 0.002073 LBFGSLineSearch: 8 01:21:37 -42.008564 0.002314 LBFGSLineSearch: 9 01:21:39 -42.008566 0.002872 LBFGSLineSearch: 10 01:21:40 -42.008567 0.001885 LBFGSLineSearch: 11 01:21:40 -42.008568 0.001679 LBFGSLineSearch: 12 01:21:41 -42.008568 0.001632 LBFGSLineSearch: 13 01:21:41 -42.008569 0.000853 LBFGSLineSearch: 14 01:21:42 -42.008569 0.000482 LBFGSLineSearch: 15 01:21:42 -42.008569 0.000495 LBFGSLineSearch: 16 01:21:43 -42.008569 0.000687 LBFGSLineSearch: 17 01:21:44 -42.008570 0.000569 LBFGSLineSearch: 18 01:21:45 -42.008570 0.000575 LBFGSLineSearch: 19 01:21:47 -42.008570 0.000251 LBFGSLineSearch: 20 01:21:48 -42.008570 0.000179 LBFGSLineSearch: 21 01:21:50 -42.008570 0.000169 LBFGSLineSearch: 22 01:21:51 -42.008570 0.000131 LBFGSLineSearch: 23 01:21:52 -42.008570 0.000117 LBFGSLineSearch: 24 01:21:54 -42.008570 0.000096 LBFGSLineSearch: 25 01:21:56 -42.008570 0.000000 Minimization converged after 25 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:09 -41.346356 0.066221 LBFGSLineSearch: 1 01:22:10 -41.347818 0.029162 LBFGSLineSearch: 2 01:22:11 -41.347908 0.009786 LBFGSLineSearch: 3 01:22:11 -41.347921 0.004169 LBFGSLineSearch: 4 01:22:12 -41.347924 0.004169 LBFGSLineSearch: 5 01:22:12 -41.347928 0.002569 LBFGSLineSearch: 6 01:22:13 -41.347932 0.002308 LBFGSLineSearch: 7 01:22:13 -41.347933 0.002194 LBFGSLineSearch: 8 01:22:14 -41.347935 0.002127 LBFGSLineSearch: 9 01:22:15 -41.347938 0.002009 LBFGSLineSearch: 10 01:22:15 -41.347940 0.001605 LBFGSLineSearch: 11 01:22:16 -41.347940 0.001432 LBFGSLineSearch: 12 01:22:17 -41.347940 0.001240 LBFGSLineSearch: 13 01:22:18 -41.347941 0.000512 LBFGSLineSearch: 14 01:22:19 -41.347941 0.000621 LBFGSLineSearch: 15 01:22:19 -41.347941 0.000466 LBFGSLineSearch: 16 01:22:20 -41.347941 0.000566 LBFGSLineSearch: 17 01:22:21 -41.347941 0.000235 LBFGSLineSearch: 18 01:22:22 -41.347941 0.000229 LBFGSLineSearch: 19 01:22:23 -41.347941 0.000162 LBFGSLineSearch: 20 01:22:25 -41.347941 0.000139 LBFGSLineSearch: 21 01:22:26 -41.347941 0.000063 LBFGSLineSearch: 22 01:22:27 -41.347941 0.000001 Minimization converged after 22 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:37 -40.608172 0.073977 LBFGSLineSearch: 1 01:22:38 -40.609962 0.031780 LBFGSLineSearch: 2 01:22:39 -40.610068 0.010928 LBFGSLineSearch: 3 01:22:39 -40.610083 0.004597 LBFGSLineSearch: 4 01:22:40 -40.610088 0.004555 LBFGSLineSearch: 5 01:22:41 -40.610092 0.002712 LBFGSLineSearch: 6 01:22:42 -40.610097 0.002394 LBFGSLineSearch: 7 01:22:42 -40.610098 0.002351 LBFGSLineSearch: 8 01:22:43 -40.610100 0.002210 LBFGSLineSearch: 9 01:22:44 -40.610104 0.002198 LBFGSLineSearch: 10 01:22:45 -40.610105 0.001829 LBFGSLineSearch: 11 01:22:46 -40.610106 0.001615 LBFGSLineSearch: 12 01:22:46 -40.610106 0.001208 LBFGSLineSearch: 13 01:22:47 -40.610106 0.000541 LBFGSLineSearch: 14 01:22:48 -40.610106 0.000548 LBFGSLineSearch: 15 01:22:49 -40.610107 0.000583 LBFGSLineSearch: 16 01:22:50 -40.610107 0.000554 LBFGSLineSearch: 17 01:22:50 -40.610107 0.000441 LBFGSLineSearch: 18 01:22:51 -40.610107 0.000225 LBFGSLineSearch: 19 01:22:52 -40.610107 0.000219 LBFGSLineSearch: 20 01:22:53 -40.610107 0.000220 LBFGSLineSearch: 21 01:22:54 -40.610107 0.000187 LBFGSLineSearch: 22 01:22:56 -40.610107 0.000171 LBFGSLineSearch: 23 01:22:57 -40.610107 0.000138 LBFGSLineSearch: 24 01:23:00 -40.610107 0.000062 LBFGSLineSearch: 25 01:23:00 -40.610107 0.000000 Minimization converged after 25 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:11 -39.784063 0.082604 LBFGSLineSearch: 1 01:23:12 -39.786247 0.034505 LBFGSLineSearch: 2 01:23:13 -39.786373 0.012057 LBFGSLineSearch: 3 01:23:14 -39.786390 0.004863 LBFGSLineSearch: 4 01:23:14 -39.786396 0.004849 LBFGSLineSearch: 5 01:23:15 -39.786401 0.002818 LBFGSLineSearch: 6 01:23:16 -39.786406 0.002465 LBFGSLineSearch: 7 01:23:17 -39.786408 0.002437 LBFGSLineSearch: 8 01:23:17 -39.786410 0.002283 LBFGSLineSearch: 9 01:23:18 -39.786414 0.002384 LBFGSLineSearch: 10 01:23:19 -39.786416 0.001873 LBFGSLineSearch: 11 01:23:19 -39.786416 0.001578 LBFGSLineSearch: 12 01:23:20 -39.786416 0.000666 LBFGSLineSearch: 13 01:23:21 -39.786417 0.000497 LBFGSLineSearch: 14 01:23:22 -39.786417 0.000529 LBFGSLineSearch: 15 01:23:24 -39.786417 0.000516 LBFGSLineSearch: 16 01:23:26 -39.786417 0.000351 LBFGSLineSearch: 17 01:23:29 -39.786417 0.000214 LBFGSLineSearch: 18 01:23:30 -39.786417 0.000209 LBFGSLineSearch: 19 01:23:31 -39.786417 0.000169 LBFGSLineSearch: 20 01:23:31 -39.786417 0.000166 LBFGSLineSearch: 21 01:23:32 -39.786417 0.000136 LBFGSLineSearch: 22 01:23:33 -39.786417 0.000001 Minimization converged after 22 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:45 -38.864464 0.092196 LBFGSLineSearch: 1 01:23:46 -38.867120 0.037357 LBFGSLineSearch: 2 01:23:48 -38.867265 0.013238 LBFGSLineSearch: 3 01:23:48 -38.867285 0.005054 LBFGSLineSearch: 4 01:23:49 -38.867292 0.005256 LBFGSLineSearch: 5 01:23:49 -38.867298 0.003004 LBFGSLineSearch: 6 01:23:50 -38.867304 0.002756 LBFGSLineSearch: 7 01:23:50 -38.867306 0.002577 LBFGSLineSearch: 8 01:23:50 -38.867308 0.002408 LBFGSLineSearch: 9 01:23:51 -38.867312 0.002589 LBFGSLineSearch: 10 01:23:51 -38.867315 0.002065 LBFGSLineSearch: 11 01:23:51 -38.867315 0.002005 LBFGSLineSearch: 12 01:23:52 -38.867316 0.000746 LBFGSLineSearch: 13 01:23:52 -38.867316 0.000433 LBFGSLineSearch: 14 01:23:53 -38.867316 0.000474 LBFGSLineSearch: 15 01:23:53 -38.867316 0.000466 LBFGSLineSearch: 16 01:23:53 -38.867316 0.000325 LBFGSLineSearch: 17 01:23:53 -38.867316 0.000188 LBFGSLineSearch: 18 01:23:54 -38.867316 0.000168 LBFGSLineSearch: 19 01:23:54 -38.867316 0.000145 LBFGSLineSearch: 20 01:23:54 -38.867316 0.000147 LBFGSLineSearch: 21 01:23:55 -38.867316 0.000158 LBFGSLineSearch: 22 01:23:56 -38.867316 0.000056 LBFGSLineSearch: 23 01:23:56 -38.867316 0.000000 Minimization converged after 23 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:09 -37.838818 0.102850 LBFGSLineSearch: 1 01:24:10 -37.842038 0.040340 LBFGSLineSearch: 2 01:24:12 -37.842204 0.014496 LBFGSLineSearch: 3 01:24:13 -37.842228 0.005566 LBFGSLineSearch: 4 01:24:13 -37.842236 0.005714 LBFGSLineSearch: 5 01:24:14 -37.842243 0.003355 LBFGSLineSearch: 6 01:24:14 -37.842250 0.003201 LBFGSLineSearch: 7 01:24:14 -37.842252 0.002949 LBFGSLineSearch: 8 01:24:15 -37.842255 0.002592 LBFGSLineSearch: 9 01:24:15 -37.842260 0.002824 LBFGSLineSearch: 10 01:24:16 -37.842262 0.001841 LBFGSLineSearch: 11 01:24:16 -37.842263 0.002129 LBFGSLineSearch: 12 01:24:17 -37.842263 0.001451 LBFGSLineSearch: 13 01:24:17 -37.842264 0.000776 LBFGSLineSearch: 14 01:24:18 -37.842264 0.000361 LBFGSLineSearch: 15 01:24:19 -37.842264 0.000483 LBFGSLineSearch: 16 01:24:21 -37.842264 0.000404 LBFGSLineSearch: 17 01:24:22 -37.842264 0.000284 LBFGSLineSearch: 18 01:24:23 -37.842264 0.000150 LBFGSLineSearch: 19 01:24:23 -37.842264 0.000203 LBFGSLineSearch: 20 01:24:24 -37.842264 0.000123 LBFGSLineSearch: 21 01:24:25 -37.842264 0.000108 LBFGSLineSearch: 22 01:24:26 -37.842264 0.000169 LBFGSLineSearch: 23 01:24:28 -37.842264 0.000186 LBFGSLineSearch: 24 01:24:29 -37.842264 0.000000 Minimization converged after 24 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:41 -36.695494 0.114677 LBFGSLineSearch: 1 01:24:42 -36.699384 0.043435 LBFGSLineSearch: 2 01:24:43 -36.699572 0.015681 LBFGSLineSearch: 3 01:24:44 -36.699600 0.006298 LBFGSLineSearch: 4 01:24:44 -36.699610 0.006202 LBFGSLineSearch: 5 01:24:44 -36.699618 0.003803 LBFGSLineSearch: 6 01:24:45 -36.699628 0.003721 LBFGSLineSearch: 7 01:24:45 -36.699630 0.003334 LBFGSLineSearch: 8 01:24:45 -36.699634 0.002856 LBFGSLineSearch: 9 01:24:45 -36.699639 0.003028 LBFGSLineSearch: 10 01:24:46 -36.699641 0.002140 LBFGSLineSearch: 11 01:24:46 -36.699643 0.002255 LBFGSLineSearch: 12 01:24:47 -36.699643 0.001616 LBFGSLineSearch: 13 01:24:47 -36.699644 0.000923 LBFGSLineSearch: 14 01:24:47 -36.699644 0.000445 LBFGSLineSearch: 15 01:24:47 -36.699644 0.000566 LBFGSLineSearch: 16 01:24:48 -36.699644 0.000423 LBFGSLineSearch: 17 01:24:48 -36.699644 0.000264 LBFGSLineSearch: 18 01:24:48 -36.699644 0.000129 LBFGSLineSearch: 19 01:24:48 -36.699644 0.000070 LBFGSLineSearch: 20 01:24:49 -36.699644 0.000054 LBFGSLineSearch: 21 01:24:49 -36.699644 0.000042 LBFGSLineSearch: 22 01:24:49 -36.699644 0.000040 LBFGSLineSearch: 23 01:24:49 -36.699644 0.000004 Minimization converged after 23 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:00 -35.421682 0.127797 LBFGSLineSearch: 1 01:25:01 -35.426364 0.046617 LBFGSLineSearch: 2 01:25:02 -35.426572 0.016773 LBFGSLineSearch: 3 01:25:03 -35.426604 0.007176 LBFGSLineSearch: 4 01:25:05 -35.426617 0.006718 LBFGSLineSearch: 5 01:25:06 -35.426626 0.004608 LBFGSLineSearch: 6 01:25:08 -35.426639 0.004332 LBFGSLineSearch: 7 01:25:09 -35.426642 0.004002 LBFGSLineSearch: 8 01:25:11 -35.426647 0.003304 LBFGSLineSearch: 9 01:25:12 -35.426653 0.003426 LBFGSLineSearch: 10 01:25:12 -35.426657 0.002843 LBFGSLineSearch: 11 01:25:12 -35.426658 0.002580 LBFGSLineSearch: 12 01:25:13 -35.426660 0.001392 LBFGSLineSearch: 13 01:25:13 -35.426660 0.000700 LBFGSLineSearch: 14 01:25:14 -35.426660 0.000796 LBFGSLineSearch: 15 01:25:15 -35.426660 0.000621 LBFGSLineSearch: 16 01:25:16 -35.426660 0.000334 LBFGSLineSearch: 17 01:25:17 -35.426660 0.000098 LBFGSLineSearch: 18 01:25:18 -35.426660 0.000130 LBFGSLineSearch: 19 01:25:19 -35.426660 0.000111 LBFGSLineSearch: 20 01:25:20 -35.426660 0.000112 LBFGSLineSearch: 21 01:25:21 -35.426660 0.000040 LBFGSLineSearch: 22 01:25:22 -35.426660 0.000002 Minimization converged after 22 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:32 -34.003273 0.142340 LBFGSLineSearch: 1 01:25:35 -34.008881 0.049869 LBFGSLineSearch: 2 01:25:37 -34.009102 0.017366 LBFGSLineSearch: 3 01:25:38 -34.009137 0.008228 LBFGSLineSearch: 4 01:25:41 -34.009153 0.007260 LBFGSLineSearch: 5 01:25:42 -34.009164 0.005602 LBFGSLineSearch: 6 01:25:43 -34.009181 0.005019 LBFGSLineSearch: 7 01:25:44 -34.009186 0.004628 LBFGSLineSearch: 8 01:25:46 -34.009193 0.004748 LBFGSLineSearch: 9 01:25:47 -34.009199 0.003605 LBFGSLineSearch: 10 01:25:48 -34.009203 0.003208 LBFGSLineSearch: 11 01:25:49 -34.009206 0.004242 LBFGSLineSearch: 12 01:25:49 -34.009211 0.002428 LBFGSLineSearch: 13 01:25:50 -34.009212 0.002076 LBFGSLineSearch: 14 01:25:50 -34.009214 0.001536 LBFGSLineSearch: 15 01:25:51 -34.009214 0.001085 LBFGSLineSearch: 16 01:25:51 -34.009215 0.000881 LBFGSLineSearch: 17 01:25:52 -34.009215 0.000781 LBFGSLineSearch: 18 01:25:53 -34.009215 0.000809 LBFGSLineSearch: 19 01:25:54 -34.009215 0.001597 LBFGSLineSearch: 20 01:25:55 -34.009216 0.000593 LBFGSLineSearch: 21 01:25:55 -34.009216 0.000597 LBFGSLineSearch: 22 01:25:57 -34.009216 0.000341 LBFGSLineSearch: 23 01:25:58 -34.009216 0.000401 LBFGSLineSearch: 24 01:25:59 -34.009216 0.000241 LBFGSLineSearch: 25 01:25:59 -34.009216 0.000031 LBFGSLineSearch: 26 01:25:59 -34.009216 0.000002 Minimization converged after 26 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:09 -32.424749 0.158448 LBFGSLineSearch: 1 01:26:09 -32.431445 0.053308 LBFGSLineSearch: 2 01:26:10 -32.431679 0.017915 LBFGSLineSearch: 3 01:26:12 -32.431719 0.009973 LBFGSLineSearch: 4 01:26:13 -32.431741 0.008976 LBFGSLineSearch: 5 01:26:13 -32.431759 0.008044 LBFGSLineSearch: 6 01:26:14 -32.431803 0.009774 LBFGSLineSearch: 7 01:26:15 -32.434794 0.196481 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 7 steps. Final forces: [[-1.76357091e-01 2.74828186e-20 8.87206490e-02] [ 1.76357091e-01 -2.74828186e-20 -8.87206490e-02] [ 5.40725765e-03 4.23980619e-20 1.13352111e-01] [-5.40725765e-03 -4.23980619e-20 -1.13352111e-01] [ 2.13271765e-02 -4.35485435e-20 -1.18706341e-01] [-2.13271765e-02 4.35485435e-20 1.18706341e-01] [-9.61859011e-02 3.84004037e-20 1.11231908e-01] [ 9.61859011e-02 -3.84004037e-20 -1.11231908e-01] [-3.27266339e-02 -8.22301094e-21 -1.92994365e-02] [ 3.27266339e-02 8.22301094e-21 1.92994365e-02]] Final stress: [-1.56128608e-01 -1.63297606e-01 -1.68414867e-01 -7.06638406e-22 5.47112317e-03 3.99267602e-21] Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:23 -30.677556 0.203527 LBFGSLineSearch: 1 01:26:26 -30.698591 0.505490 LBFGSLineSearch: 2 01:26:28 -30.702996 0.595952 LBFGSLineSearch: 3 01:26:29 -30.718274 0.279674 LBFGSLineSearch: 4 01:26:29 -30.722323 0.173592 LBFGSLineSearch: 5 01:26:30 -30.726882 0.103359 LBFGSLineSearch: 6 01:26:31 -30.728550 0.126172 LBFGSLineSearch: 7 01:26:33 -30.733463 0.127103 LBFGSLineSearch: 8 01:26:34 -30.735854 0.121799 LBFGSLineSearch: 9 01:26:35 -30.737339 0.055687 LBFGSLineSearch: 10 01:26:36 -30.738163 0.033398 LBFGSLineSearch: 11 01:26:37 -30.738389 0.033807 LBFGSLineSearch: 12 01:26:37 -30.738529 0.016895 LBFGSLineSearch: 13 01:26:38 -30.738555 0.005408 LBFGSLineSearch: 14 01:26:40 -30.738560 0.004009 LBFGSLineSearch: 15 01:26:41 -30.738562 0.003208 LBFGSLineSearch: 16 01:26:42 -30.738568 0.003070 LBFGSLineSearch: 17 01:26:43 -30.738569 0.002445 LBFGSLineSearch: 18 01:26:43 -30.738571 0.000626 LBFGSLineSearch: 19 01:26:43 -30.738571 0.000378 LBFGSLineSearch: 20 01:26:44 -30.738571 0.000349 LBFGSLineSearch: 21 01:26:44 -30.738571 0.000292 LBFGSLineSearch: 22 01:26:44 -30.738571 0.000223 LBFGSLineSearch: 23 01:26:45 -30.738571 0.000194 LBFGSLineSearch: 24 01:26:45 -30.738571 0.000139 LBFGSLineSearch: 25 01:26:45 -30.738571 0.000240 LBFGSLineSearch: 26 01:26:45 -30.738571 0.000105 LBFGSLineSearch: 27 01:26:45 -30.738571 0.000000 Minimization converged after 27 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:55 -28.780799 0.195777 LBFGSLineSearch: 1 01:26:57 -28.790189 0.064327 LBFGSLineSearch: 2 01:26:58 -28.790543 0.017450 LBFGSLineSearch: 3 01:26:59 -28.790615 0.015057 LBFGSLineSearch: 4 01:27:00 -28.790650 0.013760 LBFGSLineSearch: 5 01:27:02 -28.790672 0.008664 LBFGSLineSearch: 6 01:27:04 -28.790693 0.006789 LBFGSLineSearch: 7 01:27:05 -28.790705 0.012385 LBFGSLineSearch: 8 01:27:05 -28.790753 0.010404 LBFGSLineSearch: 9 01:27:06 -28.790764 0.008606 LBFGSLineSearch: 10 01:27:06 -28.790769 0.004749 LBFGSLineSearch: 11 01:27:07 -28.790772 0.003418 LBFGSLineSearch: 12 01:27:07 -28.790773 0.003190 LBFGSLineSearch: 13 01:27:08 -28.790773 0.002738 LBFGSLineSearch: 14 01:27:09 -28.790776 0.002910 LBFGSLineSearch: 15 01:27:09 -28.790777 0.002936 LBFGSLineSearch: 16 01:27:10 -28.790778 0.002628 LBFGSLineSearch: 17 01:27:10 -28.790779 0.002113 LBFGSLineSearch: 18 01:27:11 -28.790779 0.001395 LBFGSLineSearch: 19 01:27:11 -28.790779 0.000986 LBFGSLineSearch: 20 01:27:12 -28.790780 0.000851 LBFGSLineSearch: 21 01:27:12 -28.790780 0.000683 LBFGSLineSearch: 22 01:27:13 -28.790780 0.000366 LBFGSLineSearch: 23 01:27:13 -28.790780 0.000197 LBFGSLineSearch: 24 01:27:14 -28.790780 0.000101 LBFGSLineSearch: 25 01:27:14 -28.790780 0.000037 LBFGSLineSearch: 26 01:27:16 -28.790780 0.000030 LBFGSLineSearch: 27 01:27:18 -28.790780 0.000028 LBFGSLineSearch: 28 01:27:18 -28.790780 0.000030 LBFGSLineSearch: 29 01:27:19 -28.790780 0.000001 Minimization converged after 29 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:29 -26.615410 0.217537 LBFGSLineSearch: 1 01:27:31 -26.626483 0.067752 LBFGSLineSearch: 2 01:27:32 -26.626863 0.018946 LBFGSLineSearch: 3 01:27:34 -26.626943 0.016411 LBFGSLineSearch: 4 01:27:35 -26.626982 0.015474 LBFGSLineSearch: 5 01:27:36 -26.627008 0.010422 LBFGSLineSearch: 6 01:27:37 -26.627036 0.008107 LBFGSLineSearch: 7 01:27:38 -26.627078 0.017248 LBFGSLineSearch: 8 01:27:39 -26.627121 0.009814 LBFGSLineSearch: 9 01:27:40 -26.627133 0.006279 LBFGSLineSearch: 10 01:27:40 -26.627137 0.003639 LBFGSLineSearch: 11 01:27:43 -26.627140 0.003948 LBFGSLineSearch: 12 01:27:44 -26.627144 0.003508 LBFGSLineSearch: 13 01:27:45 -26.627146 0.001673 LBFGSLineSearch: 14 01:27:45 -26.627146 0.000937 LBFGSLineSearch: 15 01:27:46 -26.627146 0.000857 LBFGSLineSearch: 16 01:27:47 -26.627146 0.000208 LBFGSLineSearch: 17 01:27:47 -26.627146 0.000050 LBFGSLineSearch: 18 01:27:48 -26.627146 0.000048 LBFGSLineSearch: 19 01:27:49 -26.627146 0.000011 LBFGSLineSearch: 20 01:27:49 -26.627146 0.000000 Minimization converged after 20 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:01 -24.211417 0.241573 LBFGSLineSearch: 1 01:28:04 -24.224435 0.071065 LBFGSLineSearch: 2 01:28:04 -24.224840 0.020696 LBFGSLineSearch: 3 01:28:06 -24.224929 0.017787 LBFGSLineSearch: 4 01:28:09 -24.224974 0.017277 LBFGSLineSearch: 5 01:28:09 -24.225006 0.012810 LBFGSLineSearch: 6 01:28:10 -24.225043 0.011427 LBFGSLineSearch: 7 01:28:12 -24.225103 0.025537 LBFGSLineSearch: 8 01:28:12 -24.225158 0.008596 LBFGSLineSearch: 9 01:28:14 -24.225167 0.004389 LBFGSLineSearch: 10 01:28:15 -24.225170 0.004387 LBFGSLineSearch: 11 01:28:17 -24.225171 0.004295 LBFGSLineSearch: 12 01:28:20 -24.225173 0.004353 LBFGSLineSearch: 13 01:28:21 -24.225180 0.002876 LBFGSLineSearch: 14 01:28:21 -24.225181 0.003015 LBFGSLineSearch: 15 01:28:21 -24.225182 0.002030 LBFGSLineSearch: 16 01:28:22 -24.225182 0.000850 LBFGSLineSearch: 17 01:28:22 -24.225182 0.000553 LBFGSLineSearch: 18 01:28:22 -24.225182 0.000445 LBFGSLineSearch: 19 01:28:22 -24.225182 0.000361 LBFGSLineSearch: 20 01:28:22 -24.225182 0.000192 LBFGSLineSearch: 21 01:28:22 -24.225182 0.000140 LBFGSLineSearch: 22 01:28:22 -24.225182 0.000055 LBFGSLineSearch: 23 01:28:22 -24.225182 0.000046 LBFGSLineSearch: 24 01:28:22 -24.225182 0.000047 LBFGSLineSearch: 25 01:28:23 -24.225182 0.000050 LBFGSLineSearch: 26 01:28:23 -24.225182 0.000020 LBFGSLineSearch: 27 01:28:23 -24.225182 0.000000 Minimization converged after 27 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:34 -21.544146 0.268104 LBFGSLineSearch: 1 01:28:35 -21.559403 0.074197 LBFGSLineSearch: 2 01:28:35 -21.559746 0.037967 LBFGSLineSearch: 3 01:28:35 -21.559879 0.020635 LBFGSLineSearch: 4 01:28:36 -21.559942 0.020000 LBFGSLineSearch: 5 01:28:36 -21.559998 0.018468 LBFGSLineSearch: 6 01:28:37 -21.560054 0.011681 LBFGSLineSearch: 7 01:28:37 -21.560096 0.018270 LBFGSLineSearch: 8 01:28:38 -21.560164 0.029024 LBFGSLineSearch: 9 01:28:39 -21.560223 0.009318 LBFGSLineSearch: 10 01:28:39 -21.560231 0.005693 LBFGSLineSearch: 11 01:28:39 -21.560234 0.004809 LBFGSLineSearch: 12 01:28:40 -21.560245 0.005463 LBFGSLineSearch: 13 01:28:41 -21.560247 0.003433 LBFGSLineSearch: 14 01:28:42 -21.560248 0.001803 LBFGSLineSearch: 15 01:28:42 -21.560249 0.000876 LBFGSLineSearch: 16 01:28:42 -21.560249 0.000429 LBFGSLineSearch: 17 01:28:43 -21.560249 0.000256 LBFGSLineSearch: 18 01:28:43 -21.560249 0.000161 LBFGSLineSearch: 19 01:28:44 -21.560249 0.000085 LBFGSLineSearch: 20 01:28:46 -21.560249 0.000065 LBFGSLineSearch: 21 01:28:47 -21.560249 0.000075 LBFGSLineSearch: 22 01:28:47 -21.560249 0.000033 LBFGSLineSearch: 23 01:28:48 -21.560249 0.000031 LBFGSLineSearch: 24 01:28:49 -21.560249 0.000000 Minimization converged after 24 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:01 -18.586585 0.297366 LBFGSLineSearch: 1 01:29:02 -18.604411 0.077073 LBFGSLineSearch: 2 01:29:03 -18.604783 0.038269 LBFGSLineSearch: 3 01:29:03 -18.604917 0.023327 LBFGSLineSearch: 4 01:29:03 -18.604987 0.021355 LBFGSLineSearch: 5 01:29:04 -18.605056 0.021254 LBFGSLineSearch: 6 01:29:07 -18.605139 0.012506 LBFGSLineSearch: 7 01:29:08 -18.605190 0.022034 LBFGSLineSearch: 8 01:29:09 -18.605290 0.031360 LBFGSLineSearch: 9 01:29:10 -18.605344 0.009228 LBFGSLineSearch: 10 01:29:12 -18.605353 0.006482 LBFGSLineSearch: 11 01:29:14 -18.605356 0.005408 LBFGSLineSearch: 12 01:29:17 -18.605371 0.005132 LBFGSLineSearch: 13 01:29:18 -18.605374 0.002396 LBFGSLineSearch: 14 01:29:20 -18.605375 0.001232 LBFGSLineSearch: 15 01:29:21 -18.605375 0.000536 LBFGSLineSearch: 16 01:29:22 -18.605375 0.000449 LBFGSLineSearch: 17 01:29:22 -18.605375 0.000206 LBFGSLineSearch: 18 01:29:22 -18.605375 0.000149 LBFGSLineSearch: 19 01:29:23 -18.605375 0.000086 LBFGSLineSearch: 20 01:29:24 -18.605375 0.000050 LBFGSLineSearch: 21 01:29:25 -18.605375 0.000052 LBFGSLineSearch: 22 01:29:25 -18.605375 0.000001 Minimization converged after 22 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:36 -15.309188 0.329619 LBFGSLineSearch: 1 01:29:37 -15.325983 0.160307 LBFGSLineSearch: 2 01:29:37 -15.330326 0.037239 LBFGSLineSearch: 3 01:29:38 -15.330476 0.025913 LBFGSLineSearch: 4 01:29:38 -15.330576 0.024024 LBFGSLineSearch: 5 01:29:39 -15.330675 0.024545 LBFGSLineSearch: 6 01:29:39 -15.330766 0.020167 LBFGSLineSearch: 7 01:29:41 -15.330887 0.023146 LBFGSLineSearch: 8 01:29:42 -15.330975 0.016126 LBFGSLineSearch: 9 01:29:43 -15.330997 0.006989 LBFGSLineSearch: 10 01:29:45 -15.331003 0.008136 LBFGSLineSearch: 11 01:29:46 -15.331010 0.006285 LBFGSLineSearch: 12 01:29:47 -15.331021 0.010374 LBFGSLineSearch: 13 01:29:47 -15.331027 0.003737 LBFGSLineSearch: 14 01:29:48 -15.331029 0.001601 LBFGSLineSearch: 15 01:29:48 -15.331029 0.000657 LBFGSLineSearch: 16 01:29:48 -15.331029 0.000332 LBFGSLineSearch: 17 01:29:49 -15.331029 0.000166 LBFGSLineSearch: 18 01:29:49 -15.331029 0.000085 LBFGSLineSearch: 19 01:29:50 -15.331029 0.000043 LBFGSLineSearch: 20 01:29:51 -15.331029 0.000054 LBFGSLineSearch: 21 01:29:52 -15.331029 0.000000 Minimization converged after 21 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:03 -11.679536 0.365149 LBFGSLineSearch: 1 01:30:04 -11.699672 0.166411 LBFGSLineSearch: 2 01:30:04 -11.703966 0.034478 LBFGSLineSearch: 3 01:30:05 -11.704119 0.030042 LBFGSLineSearch: 4 01:30:05 -11.704235 0.028938 LBFGSLineSearch: 5 01:30:05 -11.704388 0.025208 LBFGSLineSearch: 6 01:30:06 -11.704500 0.028745 LBFGSLineSearch: 7 01:30:06 -11.704671 0.038265 LBFGSLineSearch: 8 01:30:06 -11.704762 0.016182 LBFGSLineSearch: 9 01:30:07 -11.704784 0.008184 LBFGSLineSearch: 10 01:30:07 -11.704791 0.006923 LBFGSLineSearch: 11 01:30:07 -11.704804 0.010567 LBFGSLineSearch: 12 01:30:08 -11.704812 0.006152 LBFGSLineSearch: 13 01:30:09 -11.704815 0.002409 LBFGSLineSearch: 14 01:30:10 -11.704816 0.000902 LBFGSLineSearch: 15 01:30:11 -11.704816 0.000498 LBFGSLineSearch: 16 01:30:12 -11.704816 0.000258 LBFGSLineSearch: 17 01:30:15 -11.704816 0.000093 LBFGSLineSearch: 18 01:30:17 -11.704816 0.000035 LBFGSLineSearch: 19 01:30:19 -11.704816 0.000006 Minimization converged after 19 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:31 -7.662105 0.404271 LBFGSLineSearch: 1 01:30:32 -7.686152 0.170573 LBFGSLineSearch: 2 01:30:34 -7.690266 0.032286 LBFGSLineSearch: 3 01:30:35 -7.690433 0.034647 LBFGSLineSearch: 4 01:30:37 -7.690576 0.033920 LBFGSLineSearch: 5 01:30:39 -7.690811 0.023286 LBFGSLineSearch: 6 01:30:41 -7.690953 0.038284 LBFGSLineSearch: 7 01:30:43 -7.691184 0.029500 LBFGSLineSearch: 8 01:30:44 -7.691261 0.015573 LBFGSLineSearch: 9 01:30:44 -7.691273 0.008630 LBFGSLineSearch: 10 01:30:44 -7.691278 0.008580 LBFGSLineSearch: 11 01:30:46 -7.691285 0.011441 LBFGSLineSearch: 12 01:30:47 -7.691303 0.005181 LBFGSLineSearch: 13 01:30:47 -7.691309 0.002158 LBFGSLineSearch: 14 01:30:47 -7.691309 0.001661 LBFGSLineSearch: 15 01:30:48 -7.691309 0.001041 LBFGSLineSearch: 16 01:30:48 -7.691309 0.000511 LBFGSLineSearch: 17 01:30:49 -7.691309 0.000332 LBFGSLineSearch: 18 01:30:51 -7.691309 0.000232 LBFGSLineSearch: 19 01:30:56 -7.691309 0.000071 LBFGSLineSearch: 20 01:31:01 -7.691309 0.000047 LBFGSLineSearch: 21 01:31:02 -7.691309 0.000037 LBFGSLineSearch: 22 01:31:02 -7.691309 0.000008 Minimization converged after 22 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:14 -3.218114 0.447320 LBFGSLineSearch: 1 01:31:16 -3.246697 0.171721 LBFGSLineSearch: 2 01:31:17 -3.250466 0.035060 LBFGSLineSearch: 3 01:31:17 -3.250661 0.039101 LBFGSLineSearch: 4 01:31:18 -3.250833 0.036604 LBFGSLineSearch: 5 01:31:19 -3.251161 0.032401 LBFGSLineSearch: 6 01:31:20 -3.251356 0.043540 LBFGSLineSearch: 7 01:31:21 -3.251598 0.034815 LBFGSLineSearch: 8 01:31:21 -3.251685 0.009839 LBFGSLineSearch: 9 01:31:22 -3.251694 0.008674 LBFGSLineSearch: 10 01:31:24 -3.251710 0.007246 LBFGSLineSearch: 11 01:31:25 -3.251718 0.005522 LBFGSLineSearch: 12 01:31:26 -3.251724 0.004845 LBFGSLineSearch: 13 01:31:28 -3.251726 0.003291 LBFGSLineSearch: 14 01:31:29 -3.251727 0.001164 LBFGSLineSearch: 15 01:31:30 -3.251727 0.000782 LBFGSLineSearch: 16 01:31:31 -3.251727 0.000627 LBFGSLineSearch: 17 01:31:31 -3.251727 0.000347 LBFGSLineSearch: 18 01:31:32 -3.251727 0.000138 LBFGSLineSearch: 19 01:31:33 -3.251727 0.000079 LBFGSLineSearch: 20 01:31:35 -3.251727 0.000074 LBFGSLineSearch: 21 01:31:39 -3.251727 0.000076 LBFGSLineSearch: 22 01:31:40 -3.251727 0.000037 LBFGSLineSearch: 23 01:31:41 -3.251727 0.000003 Minimization converged after 23 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:52 1.694932 0.494667 LBFGSLineSearch: 1 01:31:52 1.661124 0.168966 LBFGSLineSearch: 2 01:31:53 1.657860 0.038988 LBFGSLineSearch: 3 01:31:54 1.657612 0.043744 LBFGSLineSearch: 4 01:31:55 1.657404 0.045103 LBFGSLineSearch: 5 01:31:56 1.656984 0.041964 LBFGSLineSearch: 6 01:31:57 1.656656 0.047208 LBFGSLineSearch: 7 01:31:57 1.656408 0.036374 LBFGSLineSearch: 8 01:31:57 1.656281 0.012302 LBFGSLineSearch: 9 01:31:58 1.656270 0.010178 LBFGSLineSearch: 10 01:32:00 1.656245 0.010614 LBFGSLineSearch: 11 01:32:01 1.656229 0.005856 LBFGSLineSearch: 12 01:32:02 1.656225 0.003384 LBFGSLineSearch: 13 01:32:02 1.656223 0.002384 LBFGSLineSearch: 14 01:32:03 1.656223 0.001212 LBFGSLineSearch: 15 01:32:04 1.656223 0.000707 LBFGSLineSearch: 16 01:32:05 1.656223 0.000351 LBFGSLineSearch: 17 01:32:05 1.656223 0.000216 LBFGSLineSearch: 18 01:32:07 1.656223 0.000198 LBFGSLineSearch: 19 01:32:07 1.656223 0.000161 LBFGSLineSearch: 20 01:32:07 1.656223 0.000171 LBFGSLineSearch: 21 01:32:07 1.656223 0.000011 LBFGSLineSearch: 22 01:32:09 1.656223 0.000003 Minimization converged after 22 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:22 7.122974 0.546675 LBFGSLineSearch: 1 01:32:22 7.083197 0.160743 LBFGSLineSearch: 2 01:32:23 7.080600 0.041963 LBFGSLineSearch: 3 01:32:23 7.080278 0.047141 LBFGSLineSearch: 4 01:32:24 7.079944 0.047331 LBFGSLineSearch: 5 01:32:26 7.079475 0.065178 LBFGSLineSearch: 6 01:32:28 7.078423 0.064734 LBFGSLineSearch: 7 01:32:29 7.078071 0.049113 LBFGSLineSearch: 8 01:32:31 7.077776 0.026394 LBFGSLineSearch: 9 01:32:32 7.077717 0.026869 LBFGSLineSearch: 10 01:32:33 7.077606 0.022012 LBFGSLineSearch: 11 01:32:34 7.077490 0.026158 LBFGSLineSearch: 12 01:32:35 7.077448 0.010735 LBFGSLineSearch: 13 01:32:37 7.077438 0.006368 LBFGSLineSearch: 14 01:32:38 7.077435 0.001897 LBFGSLineSearch: 15 01:32:40 7.077435 0.001496 LBFGSLineSearch: 16 01:32:41 7.077435 0.000751 LBFGSLineSearch: 17 01:32:41 7.077434 0.000687 LBFGSLineSearch: 18 01:32:42 7.077434 0.000675 LBFGSLineSearch: 19 01:32:42 7.077434 0.000482 LBFGSLineSearch: 20 01:32:43 7.077434 0.000051 LBFGSLineSearch: 21 01:32:44 7.077434 0.000004 Minimization converged after 21 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:55 13.113689 0.603626 LBFGSLineSearch: 1 01:32:57 13.067250 0.137606 LBFGSLineSearch: 2 01:32:59 13.065495 0.031798 LBFGSLineSearch: 3 01:33:01 13.065387 0.035212 LBFGSLineSearch: 4 01:33:04 13.065182 0.040231 LBFGSLineSearch: 5 01:33:05 13.065029 0.051934 LBFGSLineSearch: 6 01:33:07 13.064840 0.015976 LBFGSLineSearch: 7 01:33:07 13.064811 0.018506 LBFGSLineSearch: 8 01:33:08 13.064767 0.012573 LBFGSLineSearch: 9 01:33:10 13.064733 0.013382 LBFGSLineSearch: 10 01:33:11 13.064713 0.010056 LBFGSLineSearch: 11 01:33:13 13.064702 0.006780 LBFGSLineSearch: 12 01:33:16 13.064698 0.001433 LBFGSLineSearch: 13 01:33:18 13.064698 0.000878 LBFGSLineSearch: 14 01:33:20 13.064698 0.000541 LBFGSLineSearch: 15 01:33:22 13.064698 0.000325 LBFGSLineSearch: 16 01:33:24 13.064698 0.000082 LBFGSLineSearch: 17 01:33:25 13.064698 0.000033 LBFGSLineSearch: 18 01:33:27 13.064698 0.000029 LBFGSLineSearch: 19 01:33:29 13.064698 0.000027 LBFGSLineSearch: 20 01:33:30 13.064698 0.000000 Minimization converged after 20 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:42 19.732220 0.666752 LBFGSLineSearch: 1 01:33:44 19.678438 0.108461 LBFGSLineSearch: 2 01:33:46 19.677485 0.030349 LBFGSLineSearch: 3 01:33:47 19.677394 0.034840 LBFGSLineSearch: 4 01:33:47 19.677275 0.030011 LBFGSLineSearch: 5 01:33:49 19.677166 0.046830 LBFGSLineSearch: 6 01:33:50 19.677042 0.016051 LBFGSLineSearch: 7 01:33:52 19.677019 0.011865 LBFGSLineSearch: 8 01:33:53 19.676995 0.010143 LBFGSLineSearch: 9 01:33:55 19.676982 0.009440 LBFGSLineSearch: 10 01:33:58 19.676971 0.009163 LBFGSLineSearch: 11 01:34:01 19.676963 0.005678 LBFGSLineSearch: 12 01:34:01 19.676960 0.000773 LBFGSLineSearch: 13 01:34:02 19.676960 0.000346 LBFGSLineSearch: 14 01:34:02 19.676960 0.000241 LBFGSLineSearch: 15 01:34:03 19.676960 0.000026 LBFGSLineSearch: 16 01:34:04 19.676960 0.000023 LBFGSLineSearch: 17 01:34:05 19.676960 0.000010 LBFGSLineSearch: 18 01:34:06 19.676960 0.000000 Minimization converged after 18 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:15 27.039145 0.736218 LBFGSLineSearch: 1 01:34:16 26.977395 0.068620 LBFGSLineSearch: 2 01:34:16 26.977071 0.030256 LBFGSLineSearch: 3 01:34:19 26.977000 0.034064 LBFGSLineSearch: 4 01:34:20 26.976898 0.029579 LBFGSLineSearch: 5 01:34:21 26.976808 0.046794 LBFGSLineSearch: 6 01:34:22 26.976716 0.014853 LBFGSLineSearch: 7 01:34:23 26.976695 0.009998 LBFGSLineSearch: 8 01:34:24 26.976679 0.008238 LBFGSLineSearch: 9 01:34:25 26.976672 0.007298 LBFGSLineSearch: 10 01:34:26 26.976663 0.007332 LBFGSLineSearch: 11 01:34:28 26.976659 0.005183 LBFGSLineSearch: 12 01:34:29 26.976658 0.001431 LBFGSLineSearch: 13 01:34:30 26.976658 0.000238 LBFGSLineSearch: 14 01:34:31 26.976658 0.000127 LBFGSLineSearch: 15 01:34:32 26.976658 0.000028 LBFGSLineSearch: 16 01:34:33 26.976658 0.000016 LBFGSLineSearch: 17 01:34:34 26.976658 0.000001 Minimization converged after 17 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:47 35.102637 0.812598 LBFGSLineSearch: 1 01:34:48 35.032477 0.052077 LBFGSLineSearch: 2 01:34:48 35.032337 0.030720 LBFGSLineSearch: 3 01:34:49 35.032273 0.030107 LBFGSLineSearch: 4 01:34:49 35.032190 0.030598 LBFGSLineSearch: 5 01:34:50 35.032120 0.041790 LBFGSLineSearch: 6 01:34:51 35.032041 0.012146 LBFGSLineSearch: 7 01:34:52 35.032021 0.008219 LBFGSLineSearch: 8 01:34:54 35.032013 0.007413 LBFGSLineSearch: 9 01:34:58 35.032009 0.005962 LBFGSLineSearch: 10 01:35:00 35.032003 0.005216 LBFGSLineSearch: 11 01:35:01 35.031999 0.002507 LBFGSLineSearch: 12 01:35:03 35.031999 0.000487 LBFGSLineSearch: 13 01:35:04 35.031999 0.000102 LBFGSLineSearch: 14 01:35:05 35.031999 0.000061 LBFGSLineSearch: 15 01:35:05 35.031999 0.000012 LBFGSLineSearch: 16 01:35:06 35.031999 0.000008 Minimization converged after 16 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:18 43.997352 0.896538 LBFGSLineSearch: 1 01:35:19 43.917977 0.049736 LBFGSLineSearch: 2 01:35:21 43.917841 0.029891 LBFGSLineSearch: 3 01:35:22 43.917793 0.030093 LBFGSLineSearch: 4 01:35:24 43.917719 0.030108 LBFGSLineSearch: 5 01:35:27 43.917667 0.031979 LBFGSLineSearch: 6 01:35:27 43.917599 0.017015 LBFGSLineSearch: 7 01:35:28 43.917585 0.007540 LBFGSLineSearch: 8 01:35:29 43.917576 0.007219 LBFGSLineSearch: 9 01:35:29 43.917572 0.006403 LBFGSLineSearch: 10 01:35:30 43.917569 0.004711 LBFGSLineSearch: 11 01:35:32 43.917564 0.005335 LBFGSLineSearch: 12 01:35:33 43.917562 0.002012 LBFGSLineSearch: 13 01:35:34 43.917561 0.000823 LBFGSLineSearch: 14 01:35:34 43.917561 0.000048 LBFGSLineSearch: 15 01:35:35 43.917561 0.000005 Minimization converged after 15 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:47 53.804923 0.988737 LBFGSLineSearch: 1 01:35:48 53.715225 0.047180 LBFGSLineSearch: 2 01:35:49 53.715106 0.028885 LBFGSLineSearch: 3 01:35:50 53.715075 0.029180 LBFGSLineSearch: 4 01:35:52 53.715030 0.023952 LBFGSLineSearch: 5 01:35:55 53.714985 0.020951 LBFGSLineSearch: 6 01:35:56 53.714947 0.018980 LBFGSLineSearch: 7 01:35:58 53.714912 0.014528 LBFGSLineSearch: 8 01:36:00 53.714892 0.009832 LBFGSLineSearch: 9 01:36:02 53.714884 0.006546 LBFGSLineSearch: 10 01:36:03 53.714881 0.005292 LBFGSLineSearch: 11 01:36:05 53.714879 0.004281 LBFGSLineSearch: 12 01:36:06 53.714877 0.003408 LBFGSLineSearch: 13 01:36:07 53.714875 0.003860 LBFGSLineSearch: 14 01:36:09 53.714874 0.002995 LBFGSLineSearch: 15 01:36:10 53.714873 0.001291 LBFGSLineSearch: 16 01:36:10 53.714873 0.000344 LBFGSLineSearch: 17 01:36:11 53.714873 0.000083 LBFGSLineSearch: 18 01:36:11 53.714873 0.000028 LBFGSLineSearch: 19 01:36:11 53.714873 0.000012 LBFGSLineSearch: 20 01:36:12 53.714873 0.000008 Minimization converged after 20 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:22 64.614569 1.089975 LBFGSLineSearch: 1 01:36:23 64.513338 0.044833 LBFGSLineSearch: 2 01:36:23 64.513233 0.027767 LBFGSLineSearch: 3 01:36:24 64.513203 0.028467 LBFGSLineSearch: 4 01:36:25 64.513159 0.027225 LBFGSLineSearch: 5 01:36:27 64.513117 0.029115 LBFGSLineSearch: 6 01:36:28 64.513086 0.017008 LBFGSLineSearch: 7 01:36:30 64.513060 0.014272 LBFGSLineSearch: 8 01:36:32 64.513049 0.007020 LBFGSLineSearch: 9 01:36:33 64.513045 0.005099 LBFGSLineSearch: 10 01:36:34 64.513044 0.004450 LBFGSLineSearch: 11 01:36:35 64.513042 0.003547 LBFGSLineSearch: 12 01:36:37 64.513041 0.002868 LBFGSLineSearch: 13 01:36:38 64.513039 0.002595 LBFGSLineSearch: 14 01:36:39 64.513039 0.001419 LBFGSLineSearch: 15 01:36:40 64.513039 0.000404 LBFGSLineSearch: 16 01:36:40 64.513039 0.000132 LBFGSLineSearch: 17 01:36:42 64.513039 0.000039 LBFGSLineSearch: 18 01:36:44 64.513039 0.000026 LBFGSLineSearch: 19 01:36:44 64.513039 0.000015 LBFGSLineSearch: 20 01:36:45 64.513039 0.000015 LBFGSLineSearch: 21 01:36:46 64.513039 0.000005 Minimization converged after 21 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:56 76.523770 1.201074 LBFGSLineSearch: 1 01:36:59 76.409663 0.044427 LBFGSLineSearch: 2 01:37:00 76.409571 0.026536 LBFGSLineSearch: 3 01:37:01 76.409541 0.027878 LBFGSLineSearch: 4 01:37:01 76.409508 0.021702 LBFGSLineSearch: 5 01:37:01 76.409478 0.015667 LBFGSLineSearch: 6 01:37:01 76.409448 0.016708 LBFGSLineSearch: 7 01:37:04 76.409429 0.011903 LBFGSLineSearch: 8 01:37:06 76.409416 0.006307 LBFGSLineSearch: 9 01:37:07 76.409413 0.004677 LBFGSLineSearch: 10 01:37:07 76.409412 0.004038 LBFGSLineSearch: 11 01:37:09 76.409411 0.005316 LBFGSLineSearch: 12 01:37:10 76.409409 0.004088 LBFGSLineSearch: 13 01:37:10 76.409408 0.001450 LBFGSLineSearch: 14 01:37:11 76.409408 0.000555 LBFGSLineSearch: 15 01:37:11 76.409408 0.000120 LBFGSLineSearch: 16 01:37:13 76.409408 0.000039 LBFGSLineSearch: 17 01:37:14 76.409408 0.000026 LBFGSLineSearch: 18 01:37:15 76.409408 0.000035 LBFGSLineSearch: 19 01:37:15 76.409408 0.000008 Minimization converged after 19 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:27 89.638996 1.322959 LBFGSLineSearch: 1 01:37:28 89.510525 0.045075 LBFGSLineSearch: 2 01:37:28 89.510441 0.027818 LBFGSLineSearch: 3 01:37:28 89.510412 0.027461 LBFGSLineSearch: 4 01:37:28 89.510393 0.021362 LBFGSLineSearch: 5 01:37:29 89.510363 0.014214 LBFGSLineSearch: 6 01:37:29 89.510341 0.015560 LBFGSLineSearch: 7 01:37:30 89.510324 0.011849 LBFGSLineSearch: 8 01:37:30 89.510312 0.007460 LBFGSLineSearch: 9 01:37:31 89.510309 0.004518 LBFGSLineSearch: 10 01:37:32 89.510309 0.003706 LBFGSLineSearch: 11 01:37:32 89.510307 0.003977 LBFGSLineSearch: 12 01:37:32 89.510306 0.002041 LBFGSLineSearch: 13 01:37:33 89.510306 0.000895 LBFGSLineSearch: 14 01:37:33 89.510306 0.000323 LBFGSLineSearch: 15 01:37:34 89.510306 0.000074 LBFGSLineSearch: 16 01:37:34 89.510306 0.000037 LBFGSLineSearch: 17 01:37:36 89.510306 0.000033 LBFGSLineSearch: 18 01:37:37 89.510306 0.000010 LBFGSLineSearch: 19 01:37:39 89.510306 0.000002 Minimization converged after 19 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:52 104.076485 1.456618 LBFGSLineSearch: 1 01:37:53 103.931983 0.045443 LBFGSLineSearch: 2 01:37:54 103.931908 0.031690 LBFGSLineSearch: 3 01:37:55 103.931878 0.027182 LBFGSLineSearch: 4 01:37:56 103.931863 0.019840 LBFGSLineSearch: 5 01:37:57 103.931842 0.012270 LBFGSLineSearch: 6 01:37:58 103.931823 0.013915 LBFGSLineSearch: 7 01:37:58 103.931809 0.010398 LBFGSLineSearch: 8 01:37:58 103.931800 0.007454 LBFGSLineSearch: 9 01:37:58 103.931797 0.004268 LBFGSLineSearch: 10 01:37:59 103.931796 0.003456 LBFGSLineSearch: 11 01:37:59 103.931795 0.003081 LBFGSLineSearch: 12 01:37:59 103.931794 0.001366 LBFGSLineSearch: 13 01:38:00 103.931794 0.000587 LBFGSLineSearch: 14 01:38:00 103.931794 0.000162 LBFGSLineSearch: 15 01:38:01 103.931794 0.000060 LBFGSLineSearch: 16 01:38:01 103.931794 0.000050 LBFGSLineSearch: 17 01:38:02 103.931794 0.000043 LBFGSLineSearch: 18 01:38:04 103.931794 0.000014 LBFGSLineSearch: 19 01:38:07 103.931794 0.000001 Minimization converged after 19 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:16 119.963025 1.603123 LBFGSLineSearch: 1 01:38:17 119.800627 0.045903 LBFGSLineSearch: 2 01:38:18 119.800560 0.043382 LBFGSLineSearch: 3 01:38:21 119.800526 0.027110 LBFGSLineSearch: 4 01:38:22 119.800512 0.017833 LBFGSLineSearch: 5 01:38:23 119.800499 0.012448 LBFGSLineSearch: 6 01:38:26 119.800480 0.016280 LBFGSLineSearch: 7 01:38:28 119.800471 0.008290 LBFGSLineSearch: 8 01:38:29 119.800463 0.005525 LBFGSLineSearch: 9 01:38:30 119.800462 0.005234 LBFGSLineSearch: 10 01:38:31 119.800461 0.003168 LBFGSLineSearch: 11 01:38:33 119.800460 0.005332 LBFGSLineSearch: 12 01:38:34 119.800460 0.002417 LBFGSLineSearch: 13 01:38:35 119.800460 0.000548 LBFGSLineSearch: 14 01:38:35 119.800459 0.000294 LBFGSLineSearch: 15 01:38:36 119.800459 0.000078 LBFGSLineSearch: 16 01:38:38 119.800459 0.000073 LBFGSLineSearch: 17 01:38:41 119.800459 0.000033 LBFGSLineSearch: 18 01:38:42 119.800459 0.000006 Minimization converged after 18 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:55 137.436834 1.763640 LBFGSLineSearch: 1 01:38:56 137.254480 0.046169 LBFGSLineSearch: 2 01:38:57 137.254402 0.028347 LBFGSLineSearch: 3 01:38:58 137.254381 0.026579 LBFGSLineSearch: 4 01:38:59 137.254366 0.018993 LBFGSLineSearch: 5 01:39:00 137.254357 0.010920 LBFGSLineSearch: 6 01:39:01 137.254342 0.012160 LBFGSLineSearch: 7 01:39:02 137.254336 0.010720 LBFGSLineSearch: 8 01:39:02 137.254331 0.004141 LBFGSLineSearch: 9 01:39:03 137.254331 0.003292 LBFGSLineSearch: 10 01:39:03 137.254330 0.002877 LBFGSLineSearch: 11 01:39:04 137.254330 0.002016 LBFGSLineSearch: 12 01:39:04 137.254329 0.001943 LBFGSLineSearch: 13 01:39:06 137.254329 0.000952 LBFGSLineSearch: 14 01:39:08 137.254329 0.000189 LBFGSLineSearch: 15 01:39:08 137.254329 0.000094 LBFGSLineSearch: 16 01:39:10 137.254329 0.000075 LBFGSLineSearch: 17 01:39:10 137.254329 0.000087 LBFGSLineSearch: 18 01:39:11 137.254329 0.000020 LBFGSLineSearch: 19 01:39:11 137.254329 0.000003 Minimization converged after 19 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:21 156.648526 1.939420 LBFGSLineSearch: 1 01:39:21 156.443887 0.047541 LBFGSLineSearch: 2 01:39:22 156.443806 0.035039 LBFGSLineSearch: 3 01:39:23 156.443777 0.018284 LBFGSLineSearch: 4 01:39:25 156.443772 0.019864 LBFGSLineSearch: 5 01:39:26 156.443762 0.009215 LBFGSLineSearch: 6 01:39:29 156.443755 0.010707 LBFGSLineSearch: 7 01:39:29 156.443750 0.011475 LBFGSLineSearch: 8 01:39:29 156.443747 0.004926 LBFGSLineSearch: 9 01:39:30 156.443747 0.004262 LBFGSLineSearch: 10 01:39:30 156.443747 0.002162 LBFGSLineSearch: 11 01:39:31 156.443746 0.001957 LBFGSLineSearch: 12 01:39:32 156.443746 0.002918 LBFGSLineSearch: 13 01:39:32 156.443746 0.000963 LBFGSLineSearch: 14 01:39:33 156.443746 0.000337 LBFGSLineSearch: 15 01:39:34 156.443746 0.000098 LBFGSLineSearch: 16 01:39:36 156.443746 0.000078 LBFGSLineSearch: 17 01:39:37 156.443746 0.000032 LBFGSLineSearch: 18 01:39:39 156.443746 0.000003 Minimization converged after 18 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:49 177.762013 2.131827 LBFGSLineSearch: 1 01:39:50 177.532373 0.053553 LBFGSLineSearch: 2 01:39:51 177.532291 0.039527 LBFGSLineSearch: 3 01:39:53 177.532258 0.014235 LBFGSLineSearch: 4 01:39:55 177.532253 0.013128 LBFGSLineSearch: 5 01:39:55 177.532247 0.006910 LBFGSLineSearch: 6 01:39:55 177.532244 0.005828 LBFGSLineSearch: 7 01:39:56 177.532240 0.005232 LBFGSLineSearch: 8 01:39:56 177.532239 0.006269 LBFGSLineSearch: 9 01:39:56 177.532238 0.002980 LBFGSLineSearch: 10 01:39:57 177.532238 0.001877 LBFGSLineSearch: 11 01:39:58 177.532238 0.001191 LBFGSLineSearch: 12 01:39:59 177.532238 0.001561 LBFGSLineSearch: 13 01:40:00 177.532238 0.000849 LBFGSLineSearch: 14 01:40:00 177.532238 0.000259 LBFGSLineSearch: 15 01:40:01 177.532238 0.000104 LBFGSLineSearch: 16 01:40:01 177.532238 0.000073 LBFGSLineSearch: 17 01:40:02 177.532238 0.000045 LBFGSLineSearch: 18 01:40:03 177.532238 0.000004 Minimization converged after 18 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:13 200.955108 2.342288 LBFGSLineSearch: 1 01:40:14 200.697396 0.059825 LBFGSLineSearch: 2 01:40:15 200.697310 0.044890 LBFGSLineSearch: 3 01:40:15 200.697270 0.016027 LBFGSLineSearch: 4 01:40:16 200.697265 0.009125 LBFGSLineSearch: 5 01:40:16 200.697261 0.007065 LBFGSLineSearch: 6 01:40:17 200.697258 0.005980 LBFGSLineSearch: 7 01:40:17 200.697255 0.004000 LBFGSLineSearch: 8 01:40:17 200.697254 0.004418 LBFGSLineSearch: 9 01:40:18 200.697254 0.002144 LBFGSLineSearch: 10 01:40:18 200.697254 0.000855 LBFGSLineSearch: 11 01:40:19 200.697254 0.000218 LBFGSLineSearch: 12 01:40:20 200.697254 0.000187 LBFGSLineSearch: 13 01:40:20 200.697254 0.000157 LBFGSLineSearch: 14 01:40:20 200.697254 0.000070 LBFGSLineSearch: 15 01:40:20 200.697254 0.000013 LBFGSLineSearch: 16 01:40:20 200.697254 0.000014 LBFGSLineSearch: 17 01:40:21 200.697254 0.000004 Minimization converged after 17 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:33 226.420633 2.572341 LBFGSLineSearch: 1 01:40:34 226.131518 0.062205 LBFGSLineSearch: 2 01:40:35 226.131429 0.049605 LBFGSLineSearch: 3 01:40:35 226.131382 0.016999 LBFGSLineSearch: 4 01:40:36 226.131377 0.012270 LBFGSLineSearch: 5 01:40:36 226.131372 0.009519 LBFGSLineSearch: 6 01:40:37 226.131367 0.009447 LBFGSLineSearch: 7 01:40:38 226.131364 0.007642 LBFGSLineSearch: 8 01:40:40 226.131362 0.004501 LBFGSLineSearch: 9 01:40:41 226.131361 0.002283 LBFGSLineSearch: 10 01:40:42 226.131361 0.001255 LBFGSLineSearch: 11 01:40:43 226.131361 0.001332 LBFGSLineSearch: 12 01:40:44 226.131361 0.001107 LBFGSLineSearch: 13 01:40:44 226.131361 0.000642 LBFGSLineSearch: 14 01:40:45 226.131361 0.000105 LBFGSLineSearch: 15 01:40:47 226.131361 0.000071 LBFGSLineSearch: 16 01:40:48 226.131361 0.000000 Minimization converged after 16 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:03 254.367839 2.823648 LBFGSLineSearch: 1 01:41:04 254.043629 0.064444 LBFGSLineSearch: 2 01:41:08 254.043536 0.054897 LBFGSLineSearch: 3 01:41:11 254.043480 0.018355 LBFGSLineSearch: 4 01:41:13 254.043474 0.015799 LBFGSLineSearch: 5 01:41:15 254.043465 0.012488 LBFGSLineSearch: 6 01:41:17 254.043454 0.015167 LBFGSLineSearch: 7 01:41:17 254.043448 0.008797 LBFGSLineSearch: 8 01:41:18 254.043445 0.005054 LBFGSLineSearch: 9 01:41:19 254.043444 0.003753 LBFGSLineSearch: 10 01:41:20 254.043444 0.002319 LBFGSLineSearch: 11 01:41:20 254.043444 0.002014 LBFGSLineSearch: 12 01:41:22 254.043444 0.002397 LBFGSLineSearch: 13 01:41:25 254.043444 0.001264 LBFGSLineSearch: 14 01:41:27 254.043444 0.000451 LBFGSLineSearch: 15 01:41:30 254.043444 0.000060 LBFGSLineSearch: 16 01:41:34 254.043444 0.000034 LBFGSLineSearch: 17 01:41:38 254.043444 0.000005 Minimization converged after 17 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:49 285.023445 3.098000 LBFGSLineSearch: 1 01:41:49 284.727678 1.354243 LBFGSLineSearch: 2 01:41:49 284.660003 0.186685 LBFGSLineSearch: 3 01:41:50 284.659785 0.039395 LBFGSLineSearch: 4 01:41:51 284.659755 0.038312 LBFGSLineSearch: 5 01:41:53 284.659738 0.019002 LBFGSLineSearch: 6 01:41:57 284.659728 0.016560 LBFGSLineSearch: 7 01:42:01 284.659707 0.023761 LBFGSLineSearch: 8 01:42:08 284.659699 0.007242 LBFGSLineSearch: 9 01:42:12 284.659698 0.003733 LBFGSLineSearch: 10 01:42:12 284.659697 0.002589 LBFGSLineSearch: 11 01:42:13 284.659697 0.002077 LBFGSLineSearch: 12 01:42:15 284.659697 0.003010 LBFGSLineSearch: 13 01:42:16 284.659697 0.002097 LBFGSLineSearch: 14 01:42:19 284.659697 0.000621 LBFGSLineSearch: 15 01:42:23 284.659697 0.000032 LBFGSLineSearch: 16 01:42:25 284.659697 0.000021 LBFGSLineSearch: 17 01:42:26 284.659697 0.000006 Minimization converged after 17 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:39 318.632598 3.397291 LBFGSLineSearch: 1 01:42:39 318.287231 1.343886 LBFGSLineSearch: 2 01:42:40 318.225486 0.224950 LBFGSLineSearch: 3 01:42:40 318.225182 0.049536 LBFGSLineSearch: 4 01:42:41 318.225149 0.046218 LBFGSLineSearch: 5 01:42:41 318.225124 0.024341 LBFGSLineSearch: 6 01:42:41 318.225110 0.023721 LBFGSLineSearch: 7 01:42:41 318.225078 0.030334 LBFGSLineSearch: 8 01:42:41 318.225065 0.008296 LBFGSLineSearch: 9 01:42:41 318.225064 0.003683 LBFGSLineSearch: 10 01:42:42 318.225063 0.003179 LBFGSLineSearch: 11 01:42:42 318.225063 0.002133 LBFGSLineSearch: 12 01:42:42 318.225063 0.001159 LBFGSLineSearch: 13 01:42:42 318.225062 0.000802 LBFGSLineSearch: 14 01:42:42 318.225062 0.000150 LBFGSLineSearch: 15 01:42:42 318.225062 0.000088 LBFGSLineSearch: 16 01:42:43 318.225062 0.000030 LBFGSLineSearch: 17 01:42:43 318.225062 0.000000 Minimization converged after 17 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:52 355.461139 3.723608 LBFGSLineSearch: 1 01:42:53 355.059537 1.306089 LBFGSLineSearch: 2 01:42:55 355.005521 0.268956 LBFGSLineSearch: 3 01:42:57 355.005100 0.057068 LBFGSLineSearch: 4 01:42:58 355.005064 0.052445 LBFGSLineSearch: 5 01:42:59 355.005031 0.027898 LBFGSLineSearch: 6 01:42:59 355.005018 0.040121 LBFGSLineSearch: 7 01:43:00 355.004980 0.033181 LBFGSLineSearch: 8 01:43:01 355.004961 0.011217 LBFGSLineSearch: 9 01:43:01 355.004958 0.005801 LBFGSLineSearch: 10 01:43:03 355.004957 0.003411 LBFGSLineSearch: 11 01:43:04 355.004957 0.002776 LBFGSLineSearch: 12 01:43:05 355.004957 0.002905 LBFGSLineSearch: 13 01:43:06 355.004956 0.000328 LBFGSLineSearch: 14 01:43:07 355.004956 0.000193 LBFGSLineSearch: 15 01:43:08 355.004956 0.000116 LBFGSLineSearch: 16 01:43:09 355.004956 0.000002 Minimization converged after 16 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:22 395.796777 4.079182 LBFGSLineSearch: 1 01:43:23 395.331822 1.235198 LBFGSLineSearch: 2 01:43:24 395.287222 0.335559 LBFGSLineSearch: 3 01:43:25 395.286595 0.066521 LBFGSLineSearch: 4 01:43:26 395.286551 0.059672 LBFGSLineSearch: 5 01:43:27 395.286509 0.029236 LBFGSLineSearch: 6 01:43:27 395.286493 0.030208 LBFGSLineSearch: 7 01:43:28 395.286458 0.033619 LBFGSLineSearch: 8 01:43:28 395.286430 0.018406 LBFGSLineSearch: 9 01:43:28 395.286425 0.008281 LBFGSLineSearch: 10 01:43:29 395.286424 0.003875 LBFGSLineSearch: 11 01:43:29 395.286424 0.002780 LBFGSLineSearch: 12 01:43:30 395.286423 0.002095 LBFGSLineSearch: 13 01:43:30 395.286423 0.000351 LBFGSLineSearch: 14 01:43:30 395.286423 0.000205 LBFGSLineSearch: 15 01:43:31 395.286423 0.000221 LBFGSLineSearch: 16 01:43:31 395.286423 0.000013 LBFGSLineSearch: 17 01:43:31 395.286423 0.000000 Minimization converged after 17 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:39 439.950362 4.466394 LBFGSLineSearch: 1 01:43:39 439.414856 1.122363 LBFGSLineSearch: 2 01:43:40 439.381181 0.422352 LBFGSLineSearch: 3 01:43:40 439.380232 0.081711 LBFGSLineSearch: 4 01:43:41 439.380169 0.072247 LBFGSLineSearch: 5 01:43:42 439.380112 0.029344 LBFGSLineSearch: 6 01:43:43 439.380095 0.031725 LBFGSLineSearch: 7 01:43:44 439.380063 0.034644 LBFGSLineSearch: 8 01:43:45 439.380028 0.025557 LBFGSLineSearch: 9 01:43:46 439.380017 0.013168 LBFGSLineSearch: 10 01:43:47 439.380015 0.004198 LBFGSLineSearch: 11 01:43:47 439.380014 0.004002 LBFGSLineSearch: 12 01:43:47 439.380014 0.001767 LBFGSLineSearch: 13 01:43:48 439.380014 0.000874 LBFGSLineSearch: 14 01:43:48 439.380013 0.000676 LBFGSLineSearch: 15 01:43:49 439.380013 0.000187 LBFGSLineSearch: 16 01:43:51 439.380013 0.000124 LBFGSLineSearch: 17 01:43:53 439.380013 0.000006 Minimization converged after 17 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:02 488.258430 4.887845 LBFGSLineSearch: 1 01:44:02 487.645306 0.957305 LBFGSLineSearch: 2 01:44:03 487.623444 0.530156 LBFGSLineSearch: 3 01:44:04 487.622048 0.107805 LBFGSLineSearch: 4 01:44:05 487.621935 0.097830 LBFGSLineSearch: 5 01:44:05 487.621845 0.037937 LBFGSLineSearch: 6 01:44:06 487.621825 0.031683 LBFGSLineSearch: 7 01:44:06 487.621798 0.037651 LBFGSLineSearch: 8 01:44:06 487.621761 0.031936 LBFGSLineSearch: 9 01:44:07 487.621738 0.021235 LBFGSLineSearch: 10 01:44:07 487.621733 0.006067 LBFGSLineSearch: 11 01:44:08 487.621733 0.003292 LBFGSLineSearch: 12 01:44:08 487.621732 0.002462 LBFGSLineSearch: 13 01:44:08 487.621732 0.001264 LBFGSLineSearch: 14 01:44:08 487.621732 0.000569 LBFGSLineSearch: 15 01:44:09 487.621732 0.000209 LBFGSLineSearch: 16 01:44:09 487.621732 0.000157 LBFGSLineSearch: 17 01:44:10 487.621732 0.000063 LBFGSLineSearch: 18 01:44:11 487.621732 0.000001 Minimization converged after 18 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:19 541.084973 5.346324 LBFGSLineSearch: 1 01:44:21 540.387725 0.728084 LBFGSLineSearch: 2 01:44:22 540.377491 0.667332 LBFGSLineSearch: 3 01:44:24 540.375563 0.155099 LBFGSLineSearch: 4 01:44:25 540.375287 0.153022 LBFGSLineSearch: 5 01:44:25 540.375112 0.050408 LBFGSLineSearch: 6 01:44:26 540.375085 0.030242 LBFGSLineSearch: 7 01:44:26 540.375060 0.031769 LBFGSLineSearch: 8 01:44:26 540.375029 0.038682 LBFGSLineSearch: 9 01:44:26 540.374992 0.030985 LBFGSLineSearch: 10 01:44:27 540.374983 0.007717 LBFGSLineSearch: 11 01:44:27 540.374981 0.003480 LBFGSLineSearch: 12 01:44:27 540.374981 0.002969 LBFGSLineSearch: 13 01:44:27 540.374981 0.001336 LBFGSLineSearch: 14 01:44:28 540.374981 0.001306 LBFGSLineSearch: 15 01:44:28 540.374981 0.000252 LBFGSLineSearch: 16 01:44:29 540.374981 0.000156 LBFGSLineSearch: 17 01:44:29 540.374981 0.000025 LBFGSLineSearch: 18 01:44:30 540.374981 0.000000 Minimization converged after 18 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:38 598.823527 5.844855 LBFGSLineSearch: 1 01:44:39 598.036857 0.420428 LBFGSLineSearch: 2 01:44:40 598.034379 0.396171 LBFGSLineSearch: 3 01:44:41 598.032920 0.079837 LBFGSLineSearch: 4 01:44:41 598.032865 0.063668 LBFGSLineSearch: 5 01:44:42 598.032823 0.042141 LBFGSLineSearch: 6 01:44:42 598.032791 0.039948 LBFGSLineSearch: 7 01:44:43 598.032739 0.061546 LBFGSLineSearch: 8 01:44:43 598.032703 0.042370 LBFGSLineSearch: 9 01:44:44 598.032684 0.020977 LBFGSLineSearch: 10 01:44:45 598.032680 0.004585 LBFGSLineSearch: 11 01:44:46 598.032680 0.003718 LBFGSLineSearch: 12 01:44:47 598.032679 0.002868 LBFGSLineSearch: 13 01:44:47 598.032679 0.002971 LBFGSLineSearch: 14 01:44:47 598.032679 0.000692 LBFGSLineSearch: 15 01:44:48 598.032679 0.000192 LBFGSLineSearch: 16 01:44:48 598.032679 0.000146 LBFGSLineSearch: 17 01:44:48 598.032679 0.000016 LBFGSLineSearch: 18 01:44:49 598.032679 0.000001 Minimization converged after 18 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:44:58 661.899474 6.386680 LBFGSLineSearch: 1 01:45:00 661.020137 0.197680 LBFGSLineSearch: 2 01:45:00 661.019904 0.093881 LBFGSLineSearch: 3 01:45:02 661.019738 0.056729 LBFGSLineSearch: 4 01:45:02 661.019699 0.059618 LBFGSLineSearch: 5 01:45:02 661.019643 0.052794 LBFGSLineSearch: 6 01:45:02 661.019570 0.061756 LBFGSLineSearch: 7 01:45:03 661.019512 0.038791 LBFGSLineSearch: 8 01:45:03 661.019498 0.015401 LBFGSLineSearch: 9 01:45:03 661.019497 0.008573 LBFGSLineSearch: 10 01:45:03 661.019496 0.005373 LBFGSLineSearch: 11 01:45:04 661.019495 0.004309 LBFGSLineSearch: 12 01:45:04 661.019495 0.002867 LBFGSLineSearch: 13 01:45:04 661.019495 0.001505 LBFGSLineSearch: 14 01:45:05 661.019495 0.000653 LBFGSLineSearch: 15 01:45:05 661.019495 0.000192 LBFGSLineSearch: 16 01:45:06 661.019495 0.000012 LBFGSLineSearch: 17 01:45:07 661.019495 0.000000 Minimization converged after 17 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:18 730.772344 6.975285 LBFGSLineSearch: 1 01:45:19 729.800330 0.580196 LBFGSLineSearch: 2 01:45:21 729.797110 0.523441 LBFGSLineSearch: 3 01:45:22 729.794545 0.144821 LBFGSLineSearch: 4 01:45:23 729.794413 0.105699 LBFGSLineSearch: 5 01:45:23 729.794345 0.046856 LBFGSLineSearch: 6 01:45:24 729.794312 0.043700 LBFGSLineSearch: 7 01:45:24 729.794270 0.071588 LBFGSLineSearch: 8 01:45:25 729.794225 0.060844 LBFGSLineSearch: 9 01:45:25 729.794184 0.032106 LBFGSLineSearch: 10 01:45:26 729.794174 0.007744 LBFGSLineSearch: 11 01:45:26 729.794173 0.003935 LBFGSLineSearch: 12 01:45:26 729.794173 0.003092 LBFGSLineSearch: 13 01:45:27 729.794172 0.003944 LBFGSLineSearch: 14 01:45:27 729.794172 0.001469 LBFGSLineSearch: 15 01:45:28 729.794172 0.000211 LBFGSLineSearch: 16 01:45:28 729.794172 0.000147 LBFGSLineSearch: 17 01:45:29 729.794172 0.000000 Minimization converged after 17 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:45:38 805.938303 7.614413 LBFGSLineSearch: 1 01:45:39 804.878526 1.249059 LBFGSLineSearch: 2 01:45:40 804.859412 1.109296 LBFGSLineSearch: 3 01:45:42 804.852582 0.205239 LBFGSLineSearch: 4 01:45:43 804.852362 0.142611 LBFGSLineSearch: 5 01:45:45 804.852266 0.050244 LBFGSLineSearch: 6 01:45:47 804.852229 0.044171 LBFGSLineSearch: 7 01:45:49 804.852184 0.047317 LBFGSLineSearch: 8 01:45:50 804.852146 0.048477 LBFGSLineSearch: 9 01:45:51 804.852098 0.040654 LBFGSLineSearch: 10 01:45:52 804.852081 0.006522 LBFGSLineSearch: 11 01:45:53 804.852080 0.003999 LBFGSLineSearch: 12 01:45:54 804.852080 0.003385 LBFGSLineSearch: 13 01:45:55 804.852080 0.004142 LBFGSLineSearch: 14 01:45:56 804.852079 0.000643 LBFGSLineSearch: 15 01:45:56 804.852079 0.000222 LBFGSLineSearch: 16 01:45:57 804.852079 0.000012 LBFGSLineSearch: 17 01:45:58 804.852079 0.000000 Minimization converged after 17 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:05 887.932995 8.308092 LBFGSLineSearch: 1 01:46:06 886.797423 2.084798 LBFGSLineSearch: 2 01:46:07 886.745170 2.180618 LBFGSLineSearch: 3 01:46:09 886.732102 0.491070 LBFGSLineSearch: 4 01:46:11 886.730314 0.496886 LBFGSLineSearch: 5 01:46:13 886.728669 0.292229 LBFGSLineSearch: 6 01:46:16 886.728238 0.139443 LBFGSLineSearch: 7 01:46:17 886.728065 0.049740 LBFGSLineSearch: 8 01:46:20 886.728040 0.032727 LBFGSLineSearch: 9 01:46:21 886.728016 0.036351 LBFGSLineSearch: 10 01:46:22 886.727994 0.031446 LBFGSLineSearch: 11 01:46:22 886.727956 0.027658 LBFGSLineSearch: 12 01:46:23 886.727951 0.007216 LBFGSLineSearch: 13 01:46:24 886.727950 0.003928 LBFGSLineSearch: 14 01:46:25 886.727950 0.002079 LBFGSLineSearch: 15 01:46:25 886.727950 0.001569 LBFGSLineSearch: 16 01:46:26 886.727950 0.000645 LBFGSLineSearch: 17 01:46:27 886.727950 0.000098 LBFGSLineSearch: 18 01:46:28 886.727950 0.000020 LBFGSLineSearch: 19 01:46:29 886.727950 0.000000 Minimization converged after 19 steps. Pressure: 3250.9973544308687 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:46:39 977.334330 9.060638 LBFGSLineSearch: 1 01:46:39 976.144868 3.120664 LBFGSLineSearch: 2 01:46:40 976.023209 2.732627 LBFGSLineSearch: 3 01:46:41 976.003614 0.532074 LBFGSLineSearch: 4 01:46:41 976.001721 0.538714 LBFGSLineSearch: 5 01:46:42 975.999817 0.359386 LBFGSLineSearch: 6 01:46:44 975.999146 0.189007 LBFGSLineSearch: 7 01:46:44 975.998843 0.066173 LBFGSLineSearch: 8 01:46:45 975.998806 0.035737 LBFGSLineSearch: 9 01:46:46 975.998779 0.036937 LBFGSLineSearch: 10 01:46:46 975.998761 0.031045 LBFGSLineSearch: 11 01:46:47 975.998720 0.026696 LBFGSLineSearch: 12 01:46:49 975.998711 0.010574 LBFGSLineSearch: 13 01:46:54 975.998710 0.003369 LBFGSLineSearch: 14 01:46:58 975.998709 0.002455 LBFGSLineSearch: 15 01:46:58 975.998709 0.001546 LBFGSLineSearch: 16 01:46:58 975.998709 0.000693 LBFGSLineSearch: 17 01:46:58 975.998709 0.000106 LBFGSLineSearch: 18 01:46:58 975.998709 0.000059 LBFGSLineSearch: 19 01:46:58 975.998709 0.000002 Minimization converged after 19 steps. Pressure: 3649.1211495028265 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:08 1074.765494 9.876679 LBFGSLineSearch: 1 01:47:10 1073.558215 4.399936 LBFGSLineSearch: 2 01:47:11 1073.320164 3.319589 LBFGSLineSearch: 3 01:47:13 1073.292452 0.630439 LBFGSLineSearch: 4 01:47:15 1073.290286 0.580939 LBFGSLineSearch: 5 01:47:16 1073.288188 0.445517 LBFGSLineSearch: 6 01:47:18 1073.287233 0.253541 LBFGSLineSearch: 7 01:47:19 1073.286723 0.088501 LBFGSLineSearch: 8 01:47:20 1073.286659 0.049874 LBFGSLineSearch: 9 01:47:22 1073.286626 0.036838 LBFGSLineSearch: 10 01:47:25 1073.286608 0.033169 LBFGSLineSearch: 11 01:47:27 1073.286572 0.035183 LBFGSLineSearch: 12 01:47:29 1073.286555 0.016135 LBFGSLineSearch: 13 01:47:31 1073.286552 0.003830 LBFGSLineSearch: 14 01:47:33 1073.286551 0.002641 LBFGSLineSearch: 15 01:47:34 1073.286551 0.001359 LBFGSLineSearch: 16 01:47:36 1073.286551 0.000694 LBFGSLineSearch: 17 01:47:37 1073.286551 0.000103 LBFGSLineSearch: 18 01:47:38 1073.286551 0.000058 LBFGSLineSearch: 19 01:47:38 1073.286551 0.000006 Minimization converged after 19 steps. Pressure: 4095.9999999999973 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:47:49 1180.898788 10.761226 LBFGSLineSearch: 1 01:47:52 1179.264433 0.375075 LBFGSLineSearch: 2 01:47:55 1179.263876 0.167588 LBFGSLineSearch: 3 01:47:58 1179.263540 0.128076 LBFGSLineSearch: 4 01:48:01 1179.263429 0.127832 LBFGSLineSearch: 5 01:48:02 1179.263329 0.083983 LBFGSLineSearch: 6 01:48:03 1179.263243 0.079822 LBFGSLineSearch: 7 01:48:08 1179.263153 0.070155 LBFGSLineSearch: 8 01:48:10 1179.263114 0.064811 LBFGSLineSearch: 9 01:48:11 1179.263091 0.052136 LBFGSLineSearch: 10 01:48:11 1179.263056 0.020882 LBFGSLineSearch: 11 01:48:12 1179.263052 0.012848 LBFGSLineSearch: 12 01:48:12 1179.263050 0.004076 LBFGSLineSearch: 13 01:48:13 1179.263050 0.002720 LBFGSLineSearch: 14 01:48:13 1179.263050 0.000966 LBFGSLineSearch: 15 01:48:14 1179.263050 0.000144 LBFGSLineSearch: 16 01:48:14 1179.263050 0.000004 Minimization converged after 16 steps. Pressure: 4597.60454987519 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:22 1296.459956 11.719692 LBFGSLineSearch: 1 01:48:23 1294.653741 0.393492 LBFGSLineSearch: 2 01:48:24 1294.653142 0.195492 LBFGSLineSearch: 3 01:48:25 1294.652765 0.152067 LBFGSLineSearch: 4 01:48:26 1294.652625 0.158896 LBFGSLineSearch: 5 01:48:27 1294.652497 0.096335 LBFGSLineSearch: 6 01:48:28 1294.652398 0.086755 LBFGSLineSearch: 7 01:48:29 1294.652308 0.073781 LBFGSLineSearch: 8 01:48:30 1294.652266 0.073623 LBFGSLineSearch: 9 01:48:30 1294.652241 0.062338 LBFGSLineSearch: 10 01:48:30 1294.652194 0.029096 LBFGSLineSearch: 11 01:48:31 1294.652187 0.016682 LBFGSLineSearch: 12 01:48:32 1294.652184 0.003861 LBFGSLineSearch: 13 01:48:35 1294.652184 0.002978 LBFGSLineSearch: 14 01:48:38 1294.652184 0.000523 LBFGSLineSearch: 15 01:48:42 1294.652184 0.000114 LBFGSLineSearch: 16 01:48:47 1294.652184 0.000004 Minimization converged after 16 steps. Pressure: 5160.636620369401 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:48:55 1422.229956 12.757779 LBFGSLineSearch: 1 01:48:56 1420.235095 0.410452 LBFGSLineSearch: 2 01:48:57 1420.234463 0.232874 LBFGSLineSearch: 3 01:48:58 1420.234028 0.178813 LBFGSLineSearch: 4 01:49:02 1420.233844 0.203109 LBFGSLineSearch: 5 01:49:02 1420.233675 0.120700 LBFGSLineSearch: 6 01:49:03 1420.233556 0.097791 LBFGSLineSearch: 7 01:49:03 1420.233458 0.080976 LBFGSLineSearch: 8 01:49:03 1420.233411 0.082810 LBFGSLineSearch: 9 01:49:04 1420.233384 0.072406 LBFGSLineSearch: 10 01:49:04 1420.233323 0.038657 LBFGSLineSearch: 11 01:49:04 1420.233313 0.021190 LBFGSLineSearch: 12 01:49:05 1420.233310 0.003856 LBFGSLineSearch: 13 01:49:05 1420.233310 0.003023 LBFGSLineSearch: 14 01:49:05 1420.233309 0.001303 LBFGSLineSearch: 15 01:49:06 1420.233309 0.000105 LBFGSLineSearch: 16 01:49:06 1420.233309 0.000011 LBFGSLineSearch: 17 01:49:06 1420.233309 0.000000 Minimization converged after 17 steps. Pressure: 5792.618751480189 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:15 1559.048660 13.881535 LBFGSLineSearch: 1 01:49:17 1556.846321 0.419276 LBFGSLineSearch: 2 01:49:17 1556.845673 0.276543 LBFGSLineSearch: 3 01:49:17 1556.845167 0.216167 LBFGSLineSearch: 4 01:49:17 1556.844916 0.258079 LBFGSLineSearch: 5 01:49:19 1556.844697 0.147812 LBFGSLineSearch: 6 01:49:21 1556.844547 0.113406 LBFGSLineSearch: 7 01:49:21 1556.844439 0.090000 LBFGSLineSearch: 8 01:49:21 1556.844384 0.093195 LBFGSLineSearch: 9 01:49:22 1556.844355 0.082311 LBFGSLineSearch: 10 01:49:22 1556.844279 0.047637 LBFGSLineSearch: 11 01:49:22 1556.844265 0.026159 LBFGSLineSearch: 12 01:49:22 1556.844260 0.005197 LBFGSLineSearch: 13 01:49:22 1556.844260 0.003245 LBFGSLineSearch: 14 01:49:22 1556.844260 0.001354 LBFGSLineSearch: 15 01:49:22 1556.844260 0.000084 LBFGSLineSearch: 16 01:49:22 1556.844260 0.000012 LBFGSLineSearch: 17 01:49:23 1556.844260 0.000000 Minimization converged after 17 steps. Pressure: 6501.994708861737 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:30 1707.817130 15.097287 LBFGSLineSearch: 1 01:49:31 1705.385901 0.419278 LBFGSLineSearch: 2 01:49:31 1705.385285 0.292379 LBFGSLineSearch: 3 01:49:31 1705.384776 0.242259 LBFGSLineSearch: 4 01:49:32 1705.384469 0.289333 LBFGSLineSearch: 5 01:49:32 1705.384214 0.166402 LBFGSLineSearch: 6 01:49:32 1705.384029 0.140052 LBFGSLineSearch: 7 01:49:32 1705.383902 0.103281 LBFGSLineSearch: 8 01:49:33 1705.383835 0.106644 LBFGSLineSearch: 9 01:49:33 1705.383803 0.092961 LBFGSLineSearch: 10 01:49:33 1705.383721 0.052156 LBFGSLineSearch: 11 01:49:34 1705.383701 0.028909 LBFGSLineSearch: 12 01:49:34 1705.383697 0.006918 LBFGSLineSearch: 13 01:49:35 1705.383696 0.003573 LBFGSLineSearch: 14 01:49:35 1705.383696 0.001449 LBFGSLineSearch: 15 01:49:35 1705.383696 0.000043 LBFGSLineSearch: 16 01:49:36 1705.383696 0.000004 Minimization converged after 16 steps. Pressure: 7298.242299005653 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:49:44 1869.499947 16.411626 LBFGSLineSearch: 1 01:49:44 1866.816127 0.407287 LBFGSLineSearch: 2 01:49:46 1866.815543 0.314206 LBFGSLineSearch: 3 01:49:47 1866.815033 0.269403 LBFGSLineSearch: 4 01:49:47 1866.814635 0.285419 LBFGSLineSearch: 5 01:49:47 1866.814291 0.200050 LBFGSLineSearch: 6 01:49:48 1866.814067 0.189328 LBFGSLineSearch: 7 01:49:48 1866.813925 0.142321 LBFGSLineSearch: 8 01:49:48 1866.813859 0.121655 LBFGSLineSearch: 9 01:49:50 1866.813819 0.098869 LBFGSLineSearch: 10 01:49:53 1866.813741 0.052146 LBFGSLineSearch: 11 01:49:55 1866.813715 0.029111 LBFGSLineSearch: 12 01:49:56 1866.813709 0.004197 LBFGSLineSearch: 13 01:49:58 1866.813709 0.004038 LBFGSLineSearch: 14 01:50:01 1866.813709 0.001242 LBFGSLineSearch: 15 01:50:03 1866.813709 0.000018 LBFGSLineSearch: 16 01:50:04 1866.813709 0.000006 Minimization converged after 16 steps. Pressure: 8191.999999999995 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:10 2045.127387 17.831368 LBFGSLineSearch: 1 01:50:11 2042.163994 0.381090 LBFGSLineSearch: 2 01:50:11 2042.163424 0.338329 LBFGSLineSearch: 3 01:50:11 2042.162905 0.300411 LBFGSLineSearch: 4 01:50:11 2042.162400 0.223033 LBFGSLineSearch: 5 01:50:12 2042.162014 0.283620 LBFGSLineSearch: 6 01:50:12 2042.161668 0.193403 LBFGSLineSearch: 7 01:50:12 2042.161471 0.143857 LBFGSLineSearch: 8 01:50:12 2042.161391 0.134189 LBFGSLineSearch: 9 01:50:12 2042.161316 0.098411 LBFGSLineSearch: 10 01:50:13 2042.161269 0.065603 LBFGSLineSearch: 11 01:50:13 2042.161244 0.035455 LBFGSLineSearch: 12 01:50:14 2042.161235 0.010962 LBFGSLineSearch: 13 01:50:14 2042.161235 0.004461 LBFGSLineSearch: 14 01:50:15 2042.161234 0.001633 LBFGSLineSearch: 15 01:50:15 2042.161234 0.000091 LBFGSLineSearch: 16 01:50:16 2042.161234 0.000006 Minimization converged after 16 steps. Pressure: 9195.209099750382 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:25 2235.795732 19.363454 LBFGSLineSearch: 1 01:50:25 2232.522431 0.412231 LBFGSLineSearch: 2 01:50:25 2232.521838 0.368237 LBFGSLineSearch: 3 01:50:25 2232.521295 0.337762 LBFGSLineSearch: 4 01:50:26 2232.520664 0.294084 LBFGSLineSearch: 5 01:50:26 2232.520199 0.316725 LBFGSLineSearch: 6 01:50:26 2232.519606 0.270089 LBFGSLineSearch: 7 01:50:27 2232.519348 0.150276 LBFGSLineSearch: 8 01:50:27 2232.519264 0.139339 LBFGSLineSearch: 9 01:50:28 2232.519220 0.104540 LBFGSLineSearch: 10 01:50:28 2232.519158 0.078909 LBFGSLineSearch: 11 01:50:28 2232.519122 0.053042 LBFGSLineSearch: 12 01:50:29 2232.519109 0.018803 LBFGSLineSearch: 13 01:50:29 2232.519108 0.005089 LBFGSLineSearch: 14 01:50:30 2232.519107 0.001877 LBFGSLineSearch: 15 01:50:31 2232.519107 0.000174 LBFGSLineSearch: 16 01:50:34 2232.519107 0.000012 LBFGSLineSearch: 17 01:50:35 2232.519107 0.000000 Minimization converged after 17 steps. Pressure: 10321.273240738801 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:42 2442.667998 21.014889 LBFGSLineSearch: 1 01:50:42 2439.050553 0.489829 LBFGSLineSearch: 2 01:50:43 2439.049882 0.409130 LBFGSLineSearch: 3 01:50:43 2439.049305 0.415584 LBFGSLineSearch: 4 01:50:43 2439.048341 0.409961 LBFGSLineSearch: 5 01:50:44 2439.047620 0.397765 LBFGSLineSearch: 6 01:50:44 2439.046878 0.333790 LBFGSLineSearch: 7 01:50:45 2439.046551 0.167322 LBFGSLineSearch: 8 01:50:45 2439.046456 0.133762 LBFGSLineSearch: 9 01:50:46 2439.046419 0.106192 LBFGSLineSearch: 10 01:50:46 2439.046371 0.072610 LBFGSLineSearch: 11 01:50:47 2439.046330 0.062583 LBFGSLineSearch: 12 01:50:47 2439.046313 0.023206 LBFGSLineSearch: 13 01:50:48 2439.046311 0.006944 LBFGSLineSearch: 14 01:50:48 2439.046310 0.002454 LBFGSLineSearch: 15 01:50:49 2439.046310 0.000273 LBFGSLineSearch: 16 01:50:49 2439.046310 0.000027 LBFGSLineSearch: 17 01:50:50 2439.046310 0.000000 Minimization converged after 17 steps. Pressure: 11585.237502960379 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:50:58 2666.973017 22.792671 LBFGSLineSearch: 1 01:50:58 2662.972687 0.730429 LBFGSLineSearch: 2 01:50:59 2662.971802 0.460367 LBFGSLineSearch: 3 01:50:59 2662.971184 0.548626 LBFGSLineSearch: 4 01:50:59 2662.969574 0.496750 LBFGSLineSearch: 5 01:51:00 2662.968427 0.414015 LBFGSLineSearch: 6 01:51:00 2662.967590 0.386276 LBFGSLineSearch: 7 01:51:00 2662.967173 0.177573 LBFGSLineSearch: 8 01:51:00 2662.967078 0.124115 LBFGSLineSearch: 9 01:51:00 2662.967041 0.116442 LBFGSLineSearch: 10 01:51:00 2662.967008 0.083584 LBFGSLineSearch: 11 01:51:00 2662.966969 0.061562 LBFGSLineSearch: 12 01:51:00 2662.966948 0.024055 LBFGSLineSearch: 13 01:51:01 2662.966945 0.010396 LBFGSLineSearch: 14 01:51:01 2662.966944 0.003102 LBFGSLineSearch: 15 01:51:01 2662.966944 0.000402 LBFGSLineSearch: 16 01:51:01 2662.966944 0.000061 LBFGSLineSearch: 17 01:51:01 2662.966944 0.000001 Minimization converged after 17 steps. Pressure: 13003.989417723476 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:09 2910.002738 24.703580 LBFGSLineSearch: 1 01:51:09 2905.575369 1.053681 LBFGSLineSearch: 2 01:51:10 2905.573995 0.522136 LBFGSLineSearch: 3 01:51:11 2905.573296 0.641837 LBFGSLineSearch: 4 01:51:12 2905.570765 0.782174 LBFGSLineSearch: 5 01:51:12 2905.568852 0.470426 LBFGSLineSearch: 6 01:51:13 2905.568056 0.414421 LBFGSLineSearch: 7 01:51:13 2905.567398 0.288509 LBFGSLineSearch: 8 01:51:14 2905.567276 0.129266 LBFGSLineSearch: 9 01:51:14 2905.567247 0.124318 LBFGSLineSearch: 10 01:51:14 2905.567214 0.089316 LBFGSLineSearch: 11 01:51:14 2905.567180 0.067090 LBFGSLineSearch: 12 01:51:14 2905.567155 0.017611 LBFGSLineSearch: 13 01:51:15 2905.567153 0.015193 LBFGSLineSearch: 14 01:51:15 2905.567151 0.002727 LBFGSLineSearch: 15 01:51:16 2905.567151 0.000591 LBFGSLineSearch: 16 01:51:16 2905.567151 0.000158 LBFGSLineSearch: 17 01:51:17 2905.567151 0.000002 Minimization converged after 17 steps. Pressure: 14596.484598011308 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:26 3173.106509 26.753938 LBFGSLineSearch: 1 01:51:27 3168.201645 1.481653 LBFGSLineSearch: 2 01:51:27 3168.199308 0.596819 LBFGSLineSearch: 3 01:51:28 3168.198448 0.722380 LBFGSLineSearch: 4 01:51:28 3168.194850 1.118442 LBFGSLineSearch: 5 01:51:28 3168.191567 0.663377 LBFGSLineSearch: 6 01:51:29 3168.190561 0.352081 LBFGSLineSearch: 7 01:51:29 3168.189662 0.376534 LBFGSLineSearch: 8 01:51:29 3168.189480 0.132729 LBFGSLineSearch: 9 01:51:30 3168.189454 0.126674 LBFGSLineSearch: 10 01:51:30 3168.189419 0.101017 LBFGSLineSearch: 11 01:51:31 3168.189383 0.066594 LBFGSLineSearch: 12 01:51:31 3168.189357 0.021341 LBFGSLineSearch: 13 01:51:32 3168.189356 0.016144 LBFGSLineSearch: 14 01:51:32 3168.189353 0.002039 LBFGSLineSearch: 15 01:51:32 3168.189353 0.000806 LBFGSLineSearch: 16 01:51:32 3168.189353 0.000000 Minimization converged after 16 steps. Pressure: 16383.999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:40 3457.682264 28.949291 Failed to get energy or crystal structure at pressure 16383.999999999993 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:41 -47.533475 0.001101 LBFGSLineSearch: 1 01:51:41 -47.533475 0.000327 LBFGSLineSearch: 2 01:51:41 -47.533475 0.000085 LBFGSLineSearch: 3 01:51:42 -47.533475 0.000036 LBFGSLineSearch: 4 01:51:42 -47.533475 0.000008 Minimization converged after 4 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:51:49 -47.848312 0.031488 LBFGSLineSearch: 1 01:51:50 -47.848705 0.016641 LBFGSLineSearch: 2 01:51:52 -47.848740 0.004430 LBFGSLineSearch: 3 01:51:54 -47.848745 0.002432 LBFGSLineSearch: 4 01:51:54 -47.848746 0.003036 LBFGSLineSearch: 5 01:51:55 -47.848747 0.001562 LBFGSLineSearch: 6 01:51:55 -47.848749 0.001861 LBFGSLineSearch: 7 01:51:56 -47.848750 0.001891 LBFGSLineSearch: 8 01:51:56 -47.848751 0.002261 LBFGSLineSearch: 9 01:51:57 -47.848754 0.001711 LBFGSLineSearch: 10 01:51:57 -47.848755 0.001155 LBFGSLineSearch: 11 01:51:57 -47.848755 0.000819 LBFGSLineSearch: 12 01:51:58 -47.848755 0.000455 LBFGSLineSearch: 13 01:51:58 -47.848755 0.000453 LBFGSLineSearch: 14 01:51:59 -47.848756 0.000381 LBFGSLineSearch: 15 01:51:59 -47.848756 0.000438 LBFGSLineSearch: 16 01:52:00 -47.848756 0.000507 LBFGSLineSearch: 17 01:52:00 -47.848756 0.000497 LBFGSLineSearch: 18 01:52:00 -47.848756 0.000296 LBFGSLineSearch: 19 01:52:01 -47.848756 0.000070 LBFGSLineSearch: 20 01:52:01 -47.848756 0.000021 LBFGSLineSearch: 21 01:52:02 -47.848756 0.000019 LBFGSLineSearch: 22 01:52:02 -47.848756 0.000003 Minimization converged after 22 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:52:11 -48.164483 0.031575 LBFGSLineSearch: 1 01:52:11 -48.164882 0.016726 LBFGSLineSearch: 2 01:52:11 -48.164919 0.004433 LBFGSLineSearch: 3 01:52:11 -48.164923 0.002425 LBFGSLineSearch: 4 01:52:12 -48.164924 0.003042 LBFGSLineSearch: 5 01:52:12 -48.164926 0.001569 LBFGSLineSearch: 6 01:52:12 -48.164928 0.001860 LBFGSLineSearch: 7 01:52:12 -48.164929 0.001944 LBFGSLineSearch: 8 01:52:12 -48.164929 0.002236 LBFGSLineSearch: 9 01:52:13 -48.164932 0.001675 LBFGSLineSearch: 10 01:52:13 -48.164933 0.001170 LBFGSLineSearch: 11 01:52:13 -48.164933 0.000827 LBFGSLineSearch: 12 01:52:13 -48.164934 0.000467 LBFGSLineSearch: 13 01:52:13 -48.164934 0.000433 LBFGSLineSearch: 14 01:52:13 -48.164934 0.000359 LBFGSLineSearch: 15 01:52:13 -48.164934 0.000449 LBFGSLineSearch: 16 01:52:14 -48.164934 0.000441 LBFGSLineSearch: 17 01:52:14 -48.164934 0.000427 LBFGSLineSearch: 18 01:52:14 -48.164934 0.000237 LBFGSLineSearch: 19 01:52:14 -48.164934 0.000059 LBFGSLineSearch: 20 01:52:14 -48.164934 0.000015 LBFGSLineSearch: 21 01:52:15 -48.164934 0.000015 LBFGSLineSearch: 22 01:52:16 -48.164934 0.000000 Minimization converged after 22 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:52:24 -48.481566 0.031663 LBFGSLineSearch: 1 01:52:24 -48.481971 0.016820 LBFGSLineSearch: 2 01:52:25 -48.482009 0.004437 LBFGSLineSearch: 3 01:52:25 -48.482013 0.002418 LBFGSLineSearch: 4 01:52:26 -48.482014 0.002617 LBFGSLineSearch: 5 01:52:26 -48.482015 0.002347 LBFGSLineSearch: 6 01:52:27 -48.482016 0.001560 LBFGSLineSearch: 7 01:52:28 -48.482018 0.001797 LBFGSLineSearch: 8 01:52:29 -48.482020 0.002029 LBFGSLineSearch: 9 01:52:29 -48.482020 0.001884 LBFGSLineSearch: 10 01:52:30 -48.482023 0.001551 LBFGSLineSearch: 11 01:52:30 -48.482023 0.001458 LBFGSLineSearch: 12 01:52:31 -48.482024 0.000566 LBFGSLineSearch: 13 01:52:31 -48.482024 0.000577 LBFGSLineSearch: 14 01:52:31 -48.482024 0.000559 LBFGSLineSearch: 15 01:52:32 -48.482024 0.000417 LBFGSLineSearch: 16 01:52:33 -48.482024 0.000320 LBFGSLineSearch: 17 01:52:34 -48.482024 0.000268 LBFGSLineSearch: 18 01:52:34 -48.482024 0.000297 LBFGSLineSearch: 19 01:52:36 -48.482024 0.000224 LBFGSLineSearch: 20 01:52:37 -48.482024 0.000047 LBFGSLineSearch: 21 01:52:37 -48.482024 0.000012 LBFGSLineSearch: 22 01:52:37 -48.482024 0.000011 LBFGSLineSearch: 23 01:52:37 -48.482024 0.000000 Minimization converged after 23 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:52:44 -48.799576 0.031755 LBFGSLineSearch: 1 01:52:44 -48.799987 0.016919 LBFGSLineSearch: 2 01:52:44 -48.800026 0.004451 LBFGSLineSearch: 3 01:52:44 -48.800031 0.002412 LBFGSLineSearch: 4 01:52:44 -48.800032 0.002631 LBFGSLineSearch: 5 01:52:44 -48.800033 0.002400 LBFGSLineSearch: 6 01:52:45 -48.800034 0.001567 LBFGSLineSearch: 7 01:52:45 -48.800036 0.001798 LBFGSLineSearch: 8 01:52:46 -48.800037 0.002002 LBFGSLineSearch: 9 01:52:46 -48.800038 0.001905 LBFGSLineSearch: 10 01:52:46 -48.800040 0.001334 LBFGSLineSearch: 11 01:52:46 -48.800040 0.001971 LBFGSLineSearch: 12 01:52:46 -48.800041 0.000690 LBFGSLineSearch: 13 01:52:47 -48.800041 0.000387 LBFGSLineSearch: 14 01:52:47 -48.800041 0.000383 LBFGSLineSearch: 15 01:52:47 -48.800041 0.000490 LBFGSLineSearch: 16 01:52:47 -48.800041 0.000314 LBFGSLineSearch: 17 01:52:47 -48.800041 0.000333 LBFGSLineSearch: 18 01:52:48 -48.800042 0.000211 LBFGSLineSearch: 19 01:52:48 -48.800042 0.000079 LBFGSLineSearch: 20 01:52:48 -48.800042 0.000039 LBFGSLineSearch: 21 01:52:48 -48.800042 0.000008 Minimization converged after 21 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:52:55 -49.118527 0.031854 LBFGSLineSearch: 1 01:52:56 -49.118945 0.017025 LBFGSLineSearch: 2 01:52:57 -49.118986 0.004499 LBFGSLineSearch: 3 01:52:59 -49.118990 0.002405 LBFGSLineSearch: 4 01:52:59 -49.118991 0.002644 LBFGSLineSearch: 5 01:53:00 -49.118992 0.002445 LBFGSLineSearch: 6 01:53:01 -49.118994 0.001576 LBFGSLineSearch: 7 01:53:03 -49.118995 0.001802 LBFGSLineSearch: 8 01:53:03 -49.118997 0.001976 LBFGSLineSearch: 9 01:53:04 -49.118998 0.001918 LBFGSLineSearch: 10 01:53:05 -49.119000 0.001273 LBFGSLineSearch: 11 01:53:05 -49.119000 0.001834 LBFGSLineSearch: 12 01:53:05 -49.119001 0.000654 LBFGSLineSearch: 13 01:53:06 -49.119001 0.000581 LBFGSLineSearch: 14 01:53:06 -49.119001 0.000499 LBFGSLineSearch: 15 01:53:07 -49.119001 0.000365 LBFGSLineSearch: 16 01:53:08 -49.119001 0.000285 LBFGSLineSearch: 17 01:53:09 -49.119001 0.000310 LBFGSLineSearch: 18 01:53:09 -49.119001 0.000117 LBFGSLineSearch: 19 01:53:09 -49.119001 0.000083 LBFGSLineSearch: 20 01:53:10 -49.119001 0.000062 LBFGSLineSearch: 21 01:53:10 -49.119001 0.000027 LBFGSLineSearch: 22 01:53:11 -49.119001 0.000031 LBFGSLineSearch: 23 01:53:11 -49.119001 0.000006 Minimization converged after 23 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:53:18 -49.438437 0.031948 LBFGSLineSearch: 1 01:53:19 -49.438862 0.017131 LBFGSLineSearch: 2 01:53:19 -49.438904 0.004549 LBFGSLineSearch: 3 01:53:19 -49.438909 0.002398 LBFGSLineSearch: 4 01:53:20 -49.438910 0.002656 LBFGSLineSearch: 5 01:53:20 -49.438911 0.002482 LBFGSLineSearch: 6 01:53:20 -49.438912 0.001586 LBFGSLineSearch: 7 01:53:20 -49.438914 0.001808 LBFGSLineSearch: 8 01:53:21 -49.438915 0.001956 LBFGSLineSearch: 9 01:53:21 -49.438916 0.001918 LBFGSLineSearch: 10 01:53:21 -49.438918 0.001228 LBFGSLineSearch: 11 01:53:21 -49.438918 0.001403 LBFGSLineSearch: 12 01:53:21 -49.438918 0.001814 LBFGSLineSearch: 13 01:53:21 -49.438919 0.000590 LBFGSLineSearch: 14 01:53:22 -49.438919 0.000344 LBFGSLineSearch: 15 01:53:22 -49.438919 0.000330 LBFGSLineSearch: 16 01:53:22 -49.438919 0.000293 LBFGSLineSearch: 17 01:53:22 -49.438919 0.000264 LBFGSLineSearch: 18 01:53:22 -49.438919 0.000338 LBFGSLineSearch: 19 01:53:22 -49.438919 0.000247 LBFGSLineSearch: 20 01:53:22 -49.438919 0.000060 LBFGSLineSearch: 21 01:53:23 -49.438919 0.000028 LBFGSLineSearch: 22 01:53:23 -49.438919 0.000028 LBFGSLineSearch: 23 01:53:23 -49.438919 0.000019 LBFGSLineSearch: 24 01:53:24 -49.438919 0.000004 Minimization converged after 24 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:53:31 -49.759322 0.032044 LBFGSLineSearch: 1 01:53:31 -49.759754 0.017245 LBFGSLineSearch: 2 01:53:32 -49.759797 0.004602 LBFGSLineSearch: 3 01:53:32 -49.759802 0.002396 LBFGSLineSearch: 4 01:53:32 -49.759803 0.002669 LBFGSLineSearch: 5 01:53:32 -49.759805 0.002517 LBFGSLineSearch: 6 01:53:32 -49.759806 0.001595 LBFGSLineSearch: 7 01:53:33 -49.759808 0.001817 LBFGSLineSearch: 8 01:53:33 -49.759809 0.001933 LBFGSLineSearch: 9 01:53:33 -49.759810 0.001927 LBFGSLineSearch: 10 01:53:33 -49.759812 0.001178 LBFGSLineSearch: 11 01:53:33 -49.759812 0.001358 LBFGSLineSearch: 12 01:53:33 -49.759812 0.001782 LBFGSLineSearch: 13 01:53:34 -49.759813 0.000588 LBFGSLineSearch: 14 01:53:34 -49.759813 0.000321 LBFGSLineSearch: 15 01:53:34 -49.759813 0.000305 LBFGSLineSearch: 16 01:53:34 -49.759813 0.000269 LBFGSLineSearch: 17 01:53:34 -49.759813 0.000248 LBFGSLineSearch: 18 01:53:34 -49.759813 0.000322 LBFGSLineSearch: 19 01:53:34 -49.759813 0.000045 LBFGSLineSearch: 20 01:53:35 -49.759813 0.000015 LBFGSLineSearch: 21 01:53:35 -49.759813 0.000012 LBFGSLineSearch: 22 01:53:35 -49.759813 0.000001 Minimization converged after 22 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:53:41 -50.081200 0.032140 LBFGSLineSearch: 1 01:53:42 -50.081639 0.017361 LBFGSLineSearch: 2 01:53:42 -50.081684 0.004657 LBFGSLineSearch: 3 01:53:42 -50.081689 0.002390 LBFGSLineSearch: 4 01:53:42 -50.081690 0.002680 LBFGSLineSearch: 5 01:53:42 -50.081691 0.002543 LBFGSLineSearch: 6 01:53:42 -50.081692 0.001606 LBFGSLineSearch: 7 01:53:42 -50.081694 0.001830 LBFGSLineSearch: 8 01:53:43 -50.081696 0.001912 LBFGSLineSearch: 9 01:53:43 -50.081696 0.001933 LBFGSLineSearch: 10 01:53:43 -50.081698 0.001135 LBFGSLineSearch: 11 01:53:43 -50.081698 0.001313 LBFGSLineSearch: 12 01:53:43 -50.081699 0.001731 LBFGSLineSearch: 13 01:53:43 -50.081699 0.000586 LBFGSLineSearch: 14 01:53:44 -50.081699 0.000297 LBFGSLineSearch: 15 01:53:44 -50.081699 0.000292 LBFGSLineSearch: 16 01:53:44 -50.081699 0.000245 LBFGSLineSearch: 17 01:53:44 -50.081699 0.000233 LBFGSLineSearch: 18 01:53:44 -50.081699 0.000278 LBFGSLineSearch: 19 01:53:44 -50.081699 0.000075 LBFGSLineSearch: 20 01:53:45 -50.081699 0.000010 Minimization converged after 20 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:53:53 -50.404088 0.032242 LBFGSLineSearch: 1 01:53:54 -50.404535 0.017484 LBFGSLineSearch: 2 01:53:54 -50.404581 0.004714 LBFGSLineSearch: 3 01:53:54 -50.404586 0.002387 LBFGSLineSearch: 4 01:53:54 -50.404587 0.002693 LBFGSLineSearch: 5 01:53:55 -50.404588 0.002569 LBFGSLineSearch: 6 01:53:55 -50.404590 0.001618 LBFGSLineSearch: 7 01:53:55 -50.404592 0.001846 LBFGSLineSearch: 8 01:53:56 -50.404593 0.001895 LBFGSLineSearch: 9 01:53:56 -50.404594 0.001931 LBFGSLineSearch: 10 01:53:56 -50.404595 0.001101 LBFGSLineSearch: 11 01:53:57 -50.404596 0.001268 LBFGSLineSearch: 12 01:53:57 -50.404596 0.001675 LBFGSLineSearch: 13 01:53:57 -50.404597 0.000582 LBFGSLineSearch: 14 01:53:58 -50.404597 0.000274 LBFGSLineSearch: 15 01:53:58 -50.404597 0.000291 LBFGSLineSearch: 16 01:53:58 -50.404597 0.000223 LBFGSLineSearch: 17 01:53:58 -50.404597 0.000203 LBFGSLineSearch: 18 01:53:59 -50.404597 0.000122 LBFGSLineSearch: 19 01:53:59 -50.404597 0.000027 LBFGSLineSearch: 20 01:53:59 -50.404597 0.000008 Minimization converged after 20 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:54:07 -50.728006 0.032344 LBFGSLineSearch: 1 01:54:07 -50.728460 0.017609 LBFGSLineSearch: 2 01:54:08 -50.728508 0.004773 LBFGSLineSearch: 3 01:54:08 -50.728513 0.002382 LBFGSLineSearch: 4 01:54:08 -50.728515 0.002703 LBFGSLineSearch: 5 01:54:08 -50.728516 0.002589 LBFGSLineSearch: 6 01:54:08 -50.728517 0.001631 LBFGSLineSearch: 7 01:54:08 -50.728519 0.001865 LBFGSLineSearch: 8 01:54:09 -50.728521 0.001874 LBFGSLineSearch: 9 01:54:09 -50.728521 0.001933 LBFGSLineSearch: 10 01:54:09 -50.728523 0.001067 LBFGSLineSearch: 11 01:54:09 -50.728523 0.001224 LBFGSLineSearch: 12 01:54:10 -50.728523 0.001615 LBFGSLineSearch: 13 01:54:10 -50.728524 0.000576 LBFGSLineSearch: 14 01:54:10 -50.728524 0.000264 LBFGSLineSearch: 15 01:54:10 -50.728524 0.000284 LBFGSLineSearch: 16 01:54:10 -50.728524 0.000204 LBFGSLineSearch: 17 01:54:10 -50.728524 0.000180 LBFGSLineSearch: 18 01:54:10 -50.728524 0.000141 LBFGSLineSearch: 19 01:54:11 -50.728524 0.000074 LBFGSLineSearch: 20 01:54:11 -50.728524 0.000026 LBFGSLineSearch: 21 01:54:11 -50.728524 0.000007 Minimization converged after 21 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:54:19 -51.052973 0.032449 LBFGSLineSearch: 1 01:54:20 -51.053435 0.017740 LBFGSLineSearch: 2 01:54:20 -51.053485 0.004835 LBFGSLineSearch: 3 01:54:21 -51.053490 0.002440 LBFGSLineSearch: 4 01:54:21 -51.053491 0.002714 LBFGSLineSearch: 5 01:54:21 -51.053493 0.002608 LBFGSLineSearch: 6 01:54:22 -51.053494 0.001646 LBFGSLineSearch: 7 01:54:22 -51.053496 0.001889 LBFGSLineSearch: 8 01:54:22 -51.053498 0.001858 LBFGSLineSearch: 9 01:54:23 -51.053498 0.001929 LBFGSLineSearch: 10 01:54:23 -51.053500 0.001040 LBFGSLineSearch: 11 01:54:23 -51.053500 0.001181 LBFGSLineSearch: 12 01:54:23 -51.053500 0.001543 LBFGSLineSearch: 13 01:54:23 -51.053501 0.000570 LBFGSLineSearch: 14 01:54:23 -51.053501 0.000267 LBFGSLineSearch: 15 01:54:23 -51.053501 0.000244 LBFGSLineSearch: 16 01:54:23 -51.053501 0.000189 LBFGSLineSearch: 17 01:54:24 -51.053501 0.000213 LBFGSLineSearch: 18 01:54:24 -51.053501 0.000156 LBFGSLineSearch: 19 01:54:24 -51.053501 0.000010 LBFGSLineSearch: 20 01:54:24 -51.053501 0.000009 Minimization converged after 20 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:54:29 -51.379010 0.032556 LBFGSLineSearch: 1 01:54:29 -51.379480 0.017878 LBFGSLineSearch: 2 01:54:30 -51.379532 0.004901 LBFGSLineSearch: 3 01:54:30 -51.379537 0.002500 LBFGSLineSearch: 4 01:54:30 -51.379539 0.002726 LBFGSLineSearch: 5 01:54:30 -51.379540 0.002626 LBFGSLineSearch: 6 01:54:31 -51.379541 0.001662 LBFGSLineSearch: 7 01:54:31 -51.379543 0.001916 LBFGSLineSearch: 8 01:54:31 -51.379545 0.001838 LBFGSLineSearch: 9 01:54:31 -51.379545 0.001928 LBFGSLineSearch: 10 01:54:31 -51.379547 0.001014 LBFGSLineSearch: 11 01:54:32 -51.379547 0.001140 LBFGSLineSearch: 12 01:54:32 -51.379548 0.001441 LBFGSLineSearch: 13 01:54:32 -51.379548 0.000558 LBFGSLineSearch: 14 01:54:32 -51.379548 0.000490 LBFGSLineSearch: 15 01:54:33 -51.379548 0.000274 LBFGSLineSearch: 16 01:54:33 -51.379548 0.000217 LBFGSLineSearch: 17 01:54:33 -51.379548 0.000171 LBFGSLineSearch: 18 01:54:33 -51.379548 0.000182 LBFGSLineSearch: 19 01:54:34 -51.379548 0.000127 LBFGSLineSearch: 20 01:54:34 -51.379548 0.000130 LBFGSLineSearch: 21 01:54:34 -51.379548 0.000096 LBFGSLineSearch: 22 01:54:34 -51.379548 0.000024 LBFGSLineSearch: 23 01:54:35 -51.379548 0.000010 Minimization converged after 23 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:54:42 -51.706137 0.032665 LBFGSLineSearch: 1 01:54:43 -51.706617 0.018008 LBFGSLineSearch: 2 01:54:43 -51.706670 0.004999 LBFGSLineSearch: 3 01:54:45 -51.706676 0.002496 LBFGSLineSearch: 4 01:54:47 -51.706677 0.002754 LBFGSLineSearch: 5 01:54:50 -51.706679 0.002711 LBFGSLineSearch: 6 01:54:51 -51.706680 0.001651 LBFGSLineSearch: 7 01:54:52 -51.706682 0.001945 LBFGSLineSearch: 8 01:54:53 -51.706684 0.001784 LBFGSLineSearch: 9 01:54:53 -51.706684 0.001918 LBFGSLineSearch: 10 01:54:53 -51.706686 0.001170 LBFGSLineSearch: 11 01:54:54 -51.706686 0.000809 LBFGSLineSearch: 12 01:54:54 -51.706687 0.000859 LBFGSLineSearch: 13 01:54:54 -51.706687 0.000594 LBFGSLineSearch: 14 01:54:55 -51.706687 0.000317 LBFGSLineSearch: 15 01:54:55 -51.706687 0.000222 LBFGSLineSearch: 16 01:54:56 -51.706687 0.000155 LBFGSLineSearch: 17 01:54:56 -51.706687 0.000161 LBFGSLineSearch: 18 01:54:56 -51.706687 0.000191 LBFGSLineSearch: 19 01:54:56 -51.706687 0.000141 LBFGSLineSearch: 20 01:54:58 -51.706687 0.000026 LBFGSLineSearch: 21 01:55:00 -51.706687 0.000015 LBFGSLineSearch: 22 01:55:01 -51.706687 0.000006 Minimization converged after 22 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:08 -52.034379 0.032774 LBFGSLineSearch: 1 01:55:09 -52.034868 0.017943 LBFGSLineSearch: 2 01:55:09 -52.034922 0.005715 LBFGSLineSearch: 3 01:55:10 -52.034925 0.004601 LBFGSLineSearch: 4 01:55:10 -52.034928 0.003232 LBFGSLineSearch: 5 01:55:10 -52.034931 0.002570 LBFGSLineSearch: 6 01:55:11 -52.034933 0.001804 LBFGSLineSearch: 7 01:55:11 -52.034933 0.001665 LBFGSLineSearch: 8 01:55:11 -52.034934 0.002544 LBFGSLineSearch: 9 01:55:11 -52.034936 0.001776 LBFGSLineSearch: 10 01:55:11 -52.034937 0.001914 LBFGSLineSearch: 11 01:55:11 -52.034938 0.001706 LBFGSLineSearch: 12 01:55:11 -52.034939 0.001090 LBFGSLineSearch: 13 01:55:12 -52.034940 0.000909 LBFGSLineSearch: 14 01:55:12 -52.034940 0.000470 LBFGSLineSearch: 15 01:55:12 -52.034940 0.000413 LBFGSLineSearch: 16 01:55:13 -52.034940 0.000317 LBFGSLineSearch: 17 01:55:13 -52.034940 0.000172 LBFGSLineSearch: 18 01:55:14 -52.034940 0.000140 LBFGSLineSearch: 19 01:55:15 -52.034940 0.000250 LBFGSLineSearch: 20 01:55:15 -52.034940 0.000133 LBFGSLineSearch: 21 01:55:16 -52.034940 0.000021 LBFGSLineSearch: 22 01:55:16 -52.034940 0.000018 LBFGSLineSearch: 23 01:55:17 -52.034940 0.000006 Minimization converged after 23 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:24 -52.363758 0.032886 LBFGSLineSearch: 1 01:55:24 -52.364256 0.017878 LBFGSLineSearch: 2 01:55:24 -52.364310 0.006722 LBFGSLineSearch: 3 01:55:25 -52.364315 0.004836 LBFGSLineSearch: 4 01:55:25 -52.364318 0.003275 LBFGSLineSearch: 5 01:55:26 -52.364322 0.002630 LBFGSLineSearch: 6 01:55:27 -52.364324 0.001817 LBFGSLineSearch: 7 01:55:28 -52.364324 0.001692 LBFGSLineSearch: 8 01:55:29 -52.364325 0.002586 LBFGSLineSearch: 9 01:55:30 -52.364327 0.001822 LBFGSLineSearch: 10 01:55:31 -52.364328 0.001883 LBFGSLineSearch: 11 01:55:32 -52.364329 0.001681 LBFGSLineSearch: 12 01:55:32 -52.364331 0.001055 LBFGSLineSearch: 13 01:55:32 -52.364331 0.000869 LBFGSLineSearch: 14 01:55:34 -52.364331 0.000456 LBFGSLineSearch: 15 01:55:34 -52.364331 0.000403 LBFGSLineSearch: 16 01:55:35 -52.364331 0.000303 LBFGSLineSearch: 17 01:55:36 -52.364331 0.000166 LBFGSLineSearch: 18 01:55:36 -52.364331 0.000125 LBFGSLineSearch: 19 01:55:36 -52.364331 0.000214 LBFGSLineSearch: 20 01:55:37 -52.364331 0.000130 LBFGSLineSearch: 21 01:55:37 -52.364331 0.000024 LBFGSLineSearch: 22 01:55:37 -52.364331 0.000023 LBFGSLineSearch: 23 01:55:38 -52.364331 0.000007 Minimization converged after 23 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:45 -52.694299 0.033002 LBFGSLineSearch: 1 01:55:46 -52.694806 0.017815 LBFGSLineSearch: 2 01:55:47 -52.694859 0.007904 LBFGSLineSearch: 3 01:55:47 -52.694868 0.005265 LBFGSLineSearch: 4 01:55:47 -52.694870 0.004011 LBFGSLineSearch: 5 01:55:47 -52.694873 0.003922 LBFGSLineSearch: 6 01:55:48 -52.694876 0.002424 LBFGSLineSearch: 7 01:55:48 -52.694878 0.001841 LBFGSLineSearch: 8 01:55:48 -52.694878 0.001672 LBFGSLineSearch: 9 01:55:49 -52.694879 0.002831 LBFGSLineSearch: 10 01:55:49 -52.694881 0.001797 LBFGSLineSearch: 11 01:55:49 -52.694882 0.002073 LBFGSLineSearch: 12 01:55:50 -52.694883 0.001548 LBFGSLineSearch: 13 01:55:50 -52.694884 0.001012 LBFGSLineSearch: 14 01:55:50 -52.694885 0.000713 LBFGSLineSearch: 15 01:55:51 -52.694885 0.000376 LBFGSLineSearch: 16 01:55:51 -52.694885 0.000365 LBFGSLineSearch: 17 01:55:51 -52.694885 0.000164 LBFGSLineSearch: 18 01:55:51 -52.694885 0.000112 LBFGSLineSearch: 19 01:55:51 -52.694885 0.000163 LBFGSLineSearch: 20 01:55:52 -52.694885 0.000123 LBFGSLineSearch: 21 01:55:52 -52.694885 0.000028 LBFGSLineSearch: 22 01:55:52 -52.694885 0.000031 LBFGSLineSearch: 23 01:55:52 -52.694885 0.000015 LBFGSLineSearch: 24 01:55:53 -52.694885 0.000007 Minimization converged after 24 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:59 -53.026028 0.033119 LBFGSLineSearch: 1 01:55:59 -53.026545 0.017754 LBFGSLineSearch: 2 01:56:00 -53.026595 0.009102 LBFGSLineSearch: 3 01:56:00 -53.026609 0.005897 LBFGSLineSearch: 4 01:56:00 -53.026612 0.004142 LBFGSLineSearch: 5 01:56:00 -53.026615 0.004133 LBFGSLineSearch: 6 01:56:01 -53.026618 0.002471 LBFGSLineSearch: 7 01:56:01 -53.026620 0.001861 LBFGSLineSearch: 8 01:56:01 -53.026620 0.001701 LBFGSLineSearch: 9 01:56:01 -53.026621 0.002885 LBFGSLineSearch: 10 01:56:01 -53.026623 0.001842 LBFGSLineSearch: 11 01:56:01 -53.026624 0.002058 LBFGSLineSearch: 12 01:56:02 -53.026625 0.001535 LBFGSLineSearch: 13 01:56:02 -53.026627 0.000983 LBFGSLineSearch: 14 01:56:02 -53.026627 0.000720 LBFGSLineSearch: 15 01:56:02 -53.026627 0.000366 LBFGSLineSearch: 16 01:56:03 -53.026627 0.000330 LBFGSLineSearch: 17 01:56:03 -53.026627 0.000247 LBFGSLineSearch: 18 01:56:03 -53.026627 0.000140 LBFGSLineSearch: 19 01:56:03 -53.026627 0.000097 LBFGSLineSearch: 20 01:56:03 -53.026627 0.000146 LBFGSLineSearch: 21 01:56:03 -53.026627 0.000109 LBFGSLineSearch: 22 01:56:04 -53.026627 0.000034 LBFGSLineSearch: 23 01:56:04 -53.026627 0.000029 LBFGSLineSearch: 24 01:56:04 -53.026627 0.000007 Minimization converged after 24 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:12 -53.358973 0.033239 LBFGSLineSearch: 1 01:56:12 -53.359499 0.017680 LBFGSLineSearch: 2 01:56:12 -53.359547 0.010217 LBFGSLineSearch: 3 01:56:12 -53.359565 0.006686 LBFGSLineSearch: 4 01:56:12 -53.359570 0.004255 LBFGSLineSearch: 5 01:56:12 -53.359573 0.004326 LBFGSLineSearch: 6 01:56:12 -53.359576 0.002518 LBFGSLineSearch: 7 01:56:13 -53.359578 0.001888 LBFGSLineSearch: 8 01:56:13 -53.359578 0.001729 LBFGSLineSearch: 9 01:56:13 -53.359579 0.002948 LBFGSLineSearch: 10 01:56:13 -53.359581 0.001884 LBFGSLineSearch: 11 01:56:13 -53.359582 0.002140 LBFGSLineSearch: 12 01:56:13 -53.359583 0.001536 LBFGSLineSearch: 13 01:56:13 -53.359585 0.000957 LBFGSLineSearch: 14 01:56:13 -53.359585 0.000771 LBFGSLineSearch: 15 01:56:14 -53.359585 0.000366 LBFGSLineSearch: 16 01:56:14 -53.359585 0.000316 LBFGSLineSearch: 17 01:56:14 -53.359585 0.000249 LBFGSLineSearch: 18 01:56:14 -53.359585 0.000135 LBFGSLineSearch: 19 01:56:14 -53.359585 0.000083 LBFGSLineSearch: 20 01:56:14 -53.359585 0.000112 LBFGSLineSearch: 21 01:56:14 -53.359585 0.000095 LBFGSLineSearch: 22 01:56:14 -53.359585 0.000038 LBFGSLineSearch: 23 01:56:14 -53.359585 0.000033 LBFGSLineSearch: 24 01:56:14 -53.359585 0.000008 Minimization converged after 24 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:23 -53.693161 0.033363 LBFGSLineSearch: 1 01:56:23 -53.693698 0.017622 LBFGSLineSearch: 2 01:56:24 -53.693744 0.011187 LBFGSLineSearch: 3 01:56:24 -53.693771 0.004820 LBFGSLineSearch: 4 01:56:24 -53.693776 0.002554 LBFGSLineSearch: 5 01:56:25 -53.693778 0.002542 LBFGSLineSearch: 6 01:56:25 -53.693779 0.002302 LBFGSLineSearch: 7 01:56:25 -53.693781 0.001777 LBFGSLineSearch: 8 01:56:25 -53.693783 0.002157 LBFGSLineSearch: 9 01:56:26 -53.693785 0.001753 LBFGSLineSearch: 10 01:56:26 -53.693786 0.001672 LBFGSLineSearch: 11 01:56:26 -53.693787 0.000970 LBFGSLineSearch: 12 01:56:27 -53.693788 0.000841 LBFGSLineSearch: 13 01:56:27 -53.693788 0.000488 LBFGSLineSearch: 14 01:56:28 -53.693788 0.000327 LBFGSLineSearch: 15 01:56:28 -53.693788 0.000173 LBFGSLineSearch: 16 01:56:28 -53.693788 0.000071 LBFGSLineSearch: 17 01:56:29 -53.693788 0.000071 LBFGSLineSearch: 18 01:56:29 -53.693788 0.000065 LBFGSLineSearch: 19 01:56:29 -53.693788 0.000068 LBFGSLineSearch: 20 01:56:30 -53.693788 0.000112 LBFGSLineSearch: 21 01:56:30 -53.693788 0.000052 LBFGSLineSearch: 22 01:56:30 -53.693788 0.000033 LBFGSLineSearch: 23 01:56:30 -53.693788 0.000010 Minimization converged after 23 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:36 -54.028623 0.033489 LBFGSLineSearch: 1 01:56:37 -54.029170 0.017574 LBFGSLineSearch: 2 01:56:37 -54.029216 0.012019 LBFGSLineSearch: 3 01:56:37 -54.029248 0.004930 LBFGSLineSearch: 4 01:56:37 -54.029253 0.002657 LBFGSLineSearch: 5 01:56:37 -54.029256 0.002563 LBFGSLineSearch: 6 01:56:37 -54.029257 0.002307 LBFGSLineSearch: 7 01:56:38 -54.029258 0.001807 LBFGSLineSearch: 8 01:56:38 -54.029261 0.002208 LBFGSLineSearch: 9 01:56:39 -54.029263 0.001745 LBFGSLineSearch: 10 01:56:39 -54.029263 0.001651 LBFGSLineSearch: 11 01:56:40 -54.029265 0.000950 LBFGSLineSearch: 12 01:56:40 -54.029266 0.000887 LBFGSLineSearch: 13 01:56:40 -54.029266 0.000493 LBFGSLineSearch: 14 01:56:41 -54.029266 0.000351 LBFGSLineSearch: 15 01:56:41 -54.029266 0.000164 LBFGSLineSearch: 16 01:56:42 -54.029266 0.000058 LBFGSLineSearch: 17 01:56:42 -54.029266 0.000056 LBFGSLineSearch: 18 01:56:43 -54.029266 0.000052 LBFGSLineSearch: 19 01:56:43 -54.029266 0.000081 LBFGSLineSearch: 20 01:56:43 -54.029266 0.000045 LBFGSLineSearch: 21 01:56:44 -54.029266 0.000032 LBFGSLineSearch: 22 01:56:44 -54.029266 0.000039 LBFGSLineSearch: 23 01:56:45 -54.029266 0.000023 LBFGSLineSearch: 24 01:56:45 -54.029266 0.000011 LBFGSLineSearch: 25 01:56:45 -54.029266 0.000007 Minimization converged after 25 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:53 -54.365391 0.033617 LBFGSLineSearch: 1 01:56:53 -54.365949 0.017520 LBFGSLineSearch: 2 01:56:53 -54.365995 0.012746 LBFGSLineSearch: 3 01:56:53 -54.366032 0.005044 LBFGSLineSearch: 4 01:56:54 -54.366039 0.003083 LBFGSLineSearch: 5 01:56:54 -54.366042 0.001725 LBFGSLineSearch: 6 01:56:54 -54.366043 0.001791 LBFGSLineSearch: 7 01:56:54 -54.366043 0.002343 LBFGSLineSearch: 8 01:56:54 -54.366046 0.001854 LBFGSLineSearch: 9 01:56:54 -54.366046 0.002086 LBFGSLineSearch: 10 01:56:54 -54.366047 0.001986 LBFGSLineSearch: 11 01:56:55 -54.366048 0.001622 LBFGSLineSearch: 12 01:56:55 -54.366050 0.000922 LBFGSLineSearch: 13 01:56:55 -54.366050 0.000575 LBFGSLineSearch: 14 01:56:55 -54.366050 0.000376 LBFGSLineSearch: 15 01:56:55 -54.366050 0.000316 LBFGSLineSearch: 16 01:56:55 -54.366050 0.000190 LBFGSLineSearch: 17 01:56:55 -54.366050 0.000134 LBFGSLineSearch: 18 01:56:55 -54.366050 0.000054 LBFGSLineSearch: 19 01:56:55 -54.366050 0.000044 LBFGSLineSearch: 20 01:56:56 -54.366050 0.000038 LBFGSLineSearch: 21 01:56:56 -54.366050 0.000035 LBFGSLineSearch: 22 01:56:56 -54.366050 0.000029 LBFGSLineSearch: 23 01:56:56 -54.366050 0.000029 LBFGSLineSearch: 24 01:56:56 -54.366050 0.000008 Minimization converged after 24 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:03 -54.703500 0.033746 LBFGSLineSearch: 1 01:57:04 -54.704069 0.017436 LBFGSLineSearch: 2 01:57:05 -54.704116 0.013429 LBFGSLineSearch: 3 01:57:05 -54.704157 0.005162 LBFGSLineSearch: 4 01:57:06 -54.704165 0.003141 LBFGSLineSearch: 5 01:57:06 -54.704167 0.001860 LBFGSLineSearch: 6 01:57:06 -54.704168 0.001771 LBFGSLineSearch: 7 01:57:06 -54.704169 0.002265 LBFGSLineSearch: 8 01:57:07 -54.704171 0.001869 LBFGSLineSearch: 9 01:57:07 -54.704172 0.002148 LBFGSLineSearch: 10 01:57:07 -54.704173 0.002130 LBFGSLineSearch: 11 01:57:07 -54.704174 0.001617 LBFGSLineSearch: 12 01:57:07 -54.704176 0.000914 LBFGSLineSearch: 13 01:57:07 -54.704176 0.000783 LBFGSLineSearch: 14 01:57:07 -54.704176 0.000443 LBFGSLineSearch: 15 01:57:07 -54.704176 0.000300 LBFGSLineSearch: 16 01:57:07 -54.704176 0.000246 LBFGSLineSearch: 17 01:57:08 -54.704176 0.000129 LBFGSLineSearch: 18 01:57:08 -54.704176 0.000055 LBFGSLineSearch: 19 01:57:08 -54.704176 0.000059 LBFGSLineSearch: 20 01:57:08 -54.704176 0.000043 LBFGSLineSearch: 21 01:57:08 -54.704176 0.000037 LBFGSLineSearch: 22 01:57:09 -54.704176 0.000026 LBFGSLineSearch: 23 01:57:09 -54.704176 0.000031 LBFGSLineSearch: 24 01:57:09 -54.704176 0.000018 LBFGSLineSearch: 25 01:57:09 -54.704176 0.000005 Minimization converged after 25 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:16 -55.042984 0.033883 LBFGSLineSearch: 1 01:57:16 -55.043565 0.017412 LBFGSLineSearch: 2 01:57:17 -55.043613 0.014326 LBFGSLineSearch: 3 01:57:17 -55.043659 0.005289 LBFGSLineSearch: 4 01:57:18 -55.043667 0.003204 LBFGSLineSearch: 5 01:57:18 -55.043670 0.001996 LBFGSLineSearch: 6 01:57:19 -55.043671 0.001749 LBFGSLineSearch: 7 01:57:20 -55.043671 0.002302 LBFGSLineSearch: 8 01:57:23 -55.043674 0.002291 LBFGSLineSearch: 9 01:57:23 -55.043675 0.001898 LBFGSLineSearch: 10 01:57:24 -55.043677 0.001824 LBFGSLineSearch: 11 01:57:26 -55.043677 0.001435 LBFGSLineSearch: 12 01:57:27 -55.043678 0.000894 LBFGSLineSearch: 13 01:57:27 -55.043679 0.000380 LBFGSLineSearch: 14 01:57:27 -55.043679 0.000326 LBFGSLineSearch: 15 01:57:27 -55.043679 0.000204 LBFGSLineSearch: 16 01:57:28 -55.043679 0.000131 LBFGSLineSearch: 17 01:57:28 -55.043679 0.000060 LBFGSLineSearch: 18 01:57:28 -55.043679 0.000032 LBFGSLineSearch: 19 01:57:28 -55.043679 0.000021 LBFGSLineSearch: 20 01:57:28 -55.043679 0.000022 LBFGSLineSearch: 21 01:57:29 -55.043679 0.000014 LBFGSLineSearch: 22 01:57:30 -55.043679 0.000015 LBFGSLineSearch: 23 01:57:31 -55.043679 0.000004 Minimization converged after 23 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:39 -55.383883 0.034023 LBFGSLineSearch: 1 01:57:39 -55.384475 0.017361 LBFGSLineSearch: 2 01:57:39 -55.384525 0.015098 LBFGSLineSearch: 3 01:57:39 -55.384576 0.005423 LBFGSLineSearch: 4 01:57:39 -55.384585 0.003270 LBFGSLineSearch: 5 01:57:40 -55.384587 0.002132 LBFGSLineSearch: 6 01:57:40 -55.384588 0.001731 LBFGSLineSearch: 7 01:57:40 -55.384589 0.002325 LBFGSLineSearch: 8 01:57:40 -55.384592 0.002362 LBFGSLineSearch: 9 01:57:40 -55.384593 0.001965 LBFGSLineSearch: 10 01:57:40 -55.384595 0.001805 LBFGSLineSearch: 11 01:57:40 -55.384595 0.001437 LBFGSLineSearch: 12 01:57:40 -55.384597 0.000889 LBFGSLineSearch: 13 01:57:40 -55.384597 0.000380 LBFGSLineSearch: 14 01:57:40 -55.384597 0.000318 LBFGSLineSearch: 15 01:57:40 -55.384597 0.000194 LBFGSLineSearch: 16 01:57:40 -55.384597 0.000123 LBFGSLineSearch: 17 01:57:40 -55.384597 0.000066 LBFGSLineSearch: 18 01:57:40 -55.384597 0.000034 LBFGSLineSearch: 19 01:57:40 -55.384597 0.000023 LBFGSLineSearch: 20 01:57:40 -55.384597 0.000025 LBFGSLineSearch: 21 01:57:41 -55.384597 0.000017 LBFGSLineSearch: 22 01:57:41 -55.384597 0.000018 LBFGSLineSearch: 23 01:57:41 -55.384597 0.000003 Minimization converged after 23 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:49 -55.726237 0.034164 LBFGSLineSearch: 1 01:57:52 -55.726841 0.017313 LBFGSLineSearch: 2 01:57:52 -55.726884 0.016438 LBFGSLineSearch: 3 01:57:52 -55.726921 0.011950 LBFGSLineSearch: 4 01:57:52 -55.726946 0.007348 LBFGSLineSearch: 5 01:57:52 -55.726952 0.005023 LBFGSLineSearch: 6 01:57:53 -55.726955 0.003800 LBFGSLineSearch: 7 01:57:53 -55.726960 0.002398 LBFGSLineSearch: 8 01:57:53 -55.726962 0.002575 LBFGSLineSearch: 9 01:57:53 -55.726963 0.002041 LBFGSLineSearch: 10 01:57:54 -55.726964 0.002748 LBFGSLineSearch: 11 01:57:55 -55.726967 0.002606 LBFGSLineSearch: 12 01:57:55 -55.726968 0.002013 LBFGSLineSearch: 13 01:57:55 -55.726968 0.001978 LBFGSLineSearch: 14 01:57:55 -55.726970 0.001247 LBFGSLineSearch: 15 01:57:56 -55.726970 0.001200 LBFGSLineSearch: 16 01:57:56 -55.726971 0.001397 LBFGSLineSearch: 17 01:57:57 -55.726971 0.000846 LBFGSLineSearch: 18 01:57:57 -55.726972 0.000201 LBFGSLineSearch: 19 01:57:58 -55.726972 0.000138 LBFGSLineSearch: 20 01:57:58 -55.726972 0.000089 LBFGSLineSearch: 21 01:57:58 -55.726972 0.000055 LBFGSLineSearch: 22 01:57:59 -55.726972 0.000055 LBFGSLineSearch: 23 01:58:00 -55.726972 0.000045 LBFGSLineSearch: 24 01:58:02 -55.726972 0.000034 LBFGSLineSearch: 25 01:58:04 -55.726972 0.000030 LBFGSLineSearch: 26 01:58:06 -55.726972 0.000026 LBFGSLineSearch: 27 01:58:09 -55.726972 0.000023 LBFGSLineSearch: 28 01:58:09 -55.726972 0.000009 Minimization converged after 28 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:17 -56.070089 0.034317 LBFGSLineSearch: 1 01:58:18 -56.070706 0.017268 LBFGSLineSearch: 2 01:58:18 -56.070753 0.016748 LBFGSLineSearch: 3 01:58:19 -56.070801 0.010569 LBFGSLineSearch: 4 01:58:20 -56.070825 0.005082 LBFGSLineSearch: 5 01:58:20 -56.070834 0.003104 LBFGSLineSearch: 6 01:58:21 -56.070836 0.002170 LBFGSLineSearch: 7 01:58:21 -56.070837 0.002056 LBFGSLineSearch: 8 01:58:22 -56.070838 0.003153 LBFGSLineSearch: 9 01:58:22 -56.070842 0.002371 LBFGSLineSearch: 10 01:58:23 -56.070842 0.002325 LBFGSLineSearch: 11 01:58:23 -56.070844 0.001603 LBFGSLineSearch: 12 01:58:25 -56.070846 0.000884 LBFGSLineSearch: 13 01:58:26 -56.070846 0.000853 LBFGSLineSearch: 14 01:58:27 -56.070846 0.001131 LBFGSLineSearch: 15 01:58:28 -56.070846 0.000375 LBFGSLineSearch: 16 01:58:29 -56.070846 0.000259 LBFGSLineSearch: 17 01:58:29 -56.070847 0.000170 LBFGSLineSearch: 18 01:58:29 -56.070847 0.000099 LBFGSLineSearch: 19 01:58:30 -56.070847 0.000072 LBFGSLineSearch: 20 01:58:30 -56.070847 0.000047 LBFGSLineSearch: 21 01:58:31 -56.070847 0.000051 LBFGSLineSearch: 22 01:58:31 -56.070847 0.000039 LBFGSLineSearch: 23 01:58:31 -56.070847 0.000040 LBFGSLineSearch: 24 01:58:31 -56.070847 0.000028 LBFGSLineSearch: 25 01:58:32 -56.070847 0.000008 Minimization converged after 25 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:38 -56.415487 0.034468 LBFGSLineSearch: 1 01:58:39 -56.416117 0.017224 LBFGSLineSearch: 2 01:58:40 -56.416168 0.017074 LBFGSLineSearch: 3 01:58:40 -56.416218 0.011105 LBFGSLineSearch: 4 01:58:41 -56.416245 0.005247 LBFGSLineSearch: 5 01:58:42 -56.416255 0.003168 LBFGSLineSearch: 6 01:58:43 -56.416257 0.002202 LBFGSLineSearch: 7 01:58:44 -56.416259 0.002100 LBFGSLineSearch: 8 01:58:45 -56.416260 0.003259 LBFGSLineSearch: 9 01:58:45 -56.416263 0.002416 LBFGSLineSearch: 10 01:58:46 -56.416264 0.002499 LBFGSLineSearch: 11 01:58:46 -56.416266 0.001503 LBFGSLineSearch: 12 01:58:47 -56.416266 0.001569 LBFGSLineSearch: 13 01:58:48 -56.416268 0.000853 LBFGSLineSearch: 14 01:58:49 -56.416268 0.000856 LBFGSLineSearch: 15 01:58:49 -56.416268 0.001177 LBFGSLineSearch: 16 01:58:50 -56.416268 0.000255 LBFGSLineSearch: 17 01:58:50 -56.416268 0.000175 LBFGSLineSearch: 18 01:58:50 -56.416268 0.000123 LBFGSLineSearch: 19 01:58:51 -56.416269 0.000091 LBFGSLineSearch: 20 01:58:51 -56.416269 0.000085 LBFGSLineSearch: 21 01:58:51 -56.416269 0.000065 LBFGSLineSearch: 22 01:58:51 -56.416269 0.000080 LBFGSLineSearch: 23 01:58:51 -56.416269 0.000104 LBFGSLineSearch: 24 01:58:51 -56.416269 0.000077 LBFGSLineSearch: 25 01:58:51 -56.416269 0.000047 LBFGSLineSearch: 26 01:58:51 -56.416269 0.000007 Minimization converged after 26 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:58 -56.762481 0.034625 LBFGSLineSearch: 1 01:58:58 -56.763124 0.017188 LBFGSLineSearch: 2 01:58:58 -56.763181 0.017427 LBFGSLineSearch: 3 01:58:58 -56.763233 0.011633 LBFGSLineSearch: 4 01:58:58 -56.763264 0.005422 LBFGSLineSearch: 5 01:58:59 -56.763274 0.003237 LBFGSLineSearch: 6 01:58:59 -56.763277 0.002241 LBFGSLineSearch: 7 01:58:59 -56.763278 0.002148 LBFGSLineSearch: 8 01:59:00 -56.763279 0.003377 LBFGSLineSearch: 9 01:59:00 -56.763283 0.002453 LBFGSLineSearch: 10 01:59:00 -56.763284 0.002642 LBFGSLineSearch: 11 01:59:01 -56.763286 0.001270 LBFGSLineSearch: 12 01:59:01 -56.763286 0.001513 LBFGSLineSearch: 13 01:59:02 -56.763287 0.001749 LBFGSLineSearch: 14 01:59:02 -56.763288 0.000910 LBFGSLineSearch: 15 01:59:03 -56.763288 0.000369 LBFGSLineSearch: 16 01:59:03 -56.763288 0.000268 LBFGSLineSearch: 17 01:59:03 -56.763288 0.000243 LBFGSLineSearch: 18 01:59:03 -56.763288 0.000296 LBFGSLineSearch: 19 01:59:04 -56.763288 0.000153 LBFGSLineSearch: 20 01:59:05 -56.763288 0.000151 LBFGSLineSearch: 21 01:59:07 -56.763289 0.000208 LBFGSLineSearch: 22 01:59:09 -56.763289 0.000098 LBFGSLineSearch: 23 01:59:12 -56.763289 0.000115 LBFGSLineSearch: 24 01:59:12 -56.763289 0.000096 LBFGSLineSearch: 25 01:59:14 -56.763289 0.000116 LBFGSLineSearch: 26 01:59:15 -56.763289 0.000135 LBFGSLineSearch: 27 01:59:15 -56.763289 0.000081 LBFGSLineSearch: 28 01:59:15 -56.763289 0.000068 LBFGSLineSearch: 29 01:59:16 -56.763289 0.000007 Minimization converged after 29 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:21 -57.111126 0.034788 LBFGSLineSearch: 1 01:59:23 -57.111783 0.017152 LBFGSLineSearch: 2 01:59:23 -57.111846 0.017798 LBFGSLineSearch: 3 01:59:24 -57.111901 0.012175 LBFGSLineSearch: 4 01:59:24 -57.111935 0.005611 LBFGSLineSearch: 5 01:59:25 -57.111946 0.003308 LBFGSLineSearch: 6 01:59:25 -57.111949 0.002284 LBFGSLineSearch: 7 01:59:25 -57.111950 0.002199 LBFGSLineSearch: 8 01:59:26 -57.111951 0.003509 LBFGSLineSearch: 9 01:59:27 -57.111955 0.002477 LBFGSLineSearch: 10 01:59:28 -57.111956 0.002614 LBFGSLineSearch: 11 01:59:28 -57.111957 0.002499 LBFGSLineSearch: 12 01:59:28 -57.111959 0.001560 LBFGSLineSearch: 13 01:59:29 -57.111961 0.000744 LBFGSLineSearch: 14 01:59:29 -57.111961 0.001029 LBFGSLineSearch: 15 01:59:29 -57.111962 0.000374 LBFGSLineSearch: 16 01:59:30 -57.111962 0.000279 LBFGSLineSearch: 17 01:59:30 -57.111962 0.000230 LBFGSLineSearch: 18 01:59:32 -57.111962 0.000195 LBFGSLineSearch: 19 01:59:33 -57.111962 0.000141 LBFGSLineSearch: 20 01:59:33 -57.111962 0.000134 LBFGSLineSearch: 21 01:59:34 -57.111962 0.000134 LBFGSLineSearch: 22 01:59:35 -57.111962 0.000165 LBFGSLineSearch: 23 01:59:35 -57.111962 0.000068 LBFGSLineSearch: 24 01:59:36 -57.111962 0.000092 LBFGSLineSearch: 25 01:59:36 -57.111962 0.000106 LBFGSLineSearch: 26 01:59:37 -57.111962 0.000017 LBFGSLineSearch: 27 01:59:37 -57.111962 0.000008 Minimization converged after 27 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:43 -57.461481 0.034956 LBFGSLineSearch: 1 01:59:44 -57.462153 0.017122 LBFGSLineSearch: 2 01:59:45 -57.462223 0.018195 LBFGSLineSearch: 3 01:59:45 -57.462281 0.012736 LBFGSLineSearch: 4 01:59:46 -57.462318 0.005814 LBFGSLineSearch: 5 01:59:46 -57.462330 0.003382 LBFGSLineSearch: 6 01:59:47 -57.462333 0.002331 LBFGSLineSearch: 7 01:59:47 -57.462335 0.002251 LBFGSLineSearch: 8 01:59:48 -57.462336 0.003656 LBFGSLineSearch: 9 01:59:49 -57.462341 0.002480 LBFGSLineSearch: 10 01:59:49 -57.462342 0.002737 LBFGSLineSearch: 11 01:59:50 -57.462343 0.002607 LBFGSLineSearch: 12 01:59:52 -57.462345 0.001605 LBFGSLineSearch: 13 01:59:53 -57.462347 0.000768 LBFGSLineSearch: 14 01:59:54 -57.462347 0.000919 LBFGSLineSearch: 15 01:59:54 -57.462347 0.001067 LBFGSLineSearch: 16 01:59:55 -57.462348 0.000301 LBFGSLineSearch: 17 01:59:55 -57.462348 0.000288 LBFGSLineSearch: 18 01:59:55 -57.462348 0.000257 LBFGSLineSearch: 19 01:59:55 -57.462348 0.000234 LBFGSLineSearch: 20 01:59:56 -57.462348 0.000167 LBFGSLineSearch: 21 01:59:57 -57.462348 0.000162 LBFGSLineSearch: 22 01:59:58 -57.462348 0.000180 LBFGSLineSearch: 23 01:59:59 -57.462348 0.000223 LBFGSLineSearch: 24 02:00:01 -57.462348 0.000118 LBFGSLineSearch: 25 02:00:01 -57.462348 0.000103 LBFGSLineSearch: 26 02:00:01 -57.462348 0.000091 LBFGSLineSearch: 27 02:00:01 -57.462348 0.000009 Minimization converged after 27 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:06 -57.813613 0.035130 LBFGSLineSearch: 1 02:00:07 -57.814299 0.017094 LBFGSLineSearch: 2 02:00:08 -57.814378 0.018620 LBFGSLineSearch: 3 02:00:11 -57.814439 0.013320 LBFGSLineSearch: 4 02:00:13 -57.814481 0.006035 LBFGSLineSearch: 5 02:00:15 -57.814494 0.003455 LBFGSLineSearch: 6 02:00:16 -57.814497 0.002384 LBFGSLineSearch: 7 02:00:17 -57.814499 0.002306 LBFGSLineSearch: 8 02:00:18 -57.814500 0.003834 LBFGSLineSearch: 9 02:00:18 -57.814505 0.002475 LBFGSLineSearch: 10 02:00:20 -57.814506 0.002884 LBFGSLineSearch: 11 02:00:21 -57.814508 0.002729 LBFGSLineSearch: 12 02:00:21 -57.814510 0.001668 LBFGSLineSearch: 13 02:00:22 -57.814512 0.001055 LBFGSLineSearch: 14 02:00:23 -57.814513 0.000937 LBFGSLineSearch: 15 02:00:25 -57.814513 0.000969 LBFGSLineSearch: 16 02:00:27 -57.814513 0.000361 LBFGSLineSearch: 17 02:00:29 -57.814513 0.000329 LBFGSLineSearch: 18 02:00:29 -57.814514 0.000290 LBFGSLineSearch: 19 02:00:30 -57.814514 0.000319 LBFGSLineSearch: 20 02:00:30 -57.814514 0.000433 LBFGSLineSearch: 21 02:00:31 -57.814514 0.000195 LBFGSLineSearch: 22 02:00:32 -57.814514 0.000248 LBFGSLineSearch: 23 02:00:34 -57.814514 0.000259 LBFGSLineSearch: 24 02:00:35 -57.814514 0.000312 LBFGSLineSearch: 25 02:00:36 -57.814514 0.000133 LBFGSLineSearch: 26 02:00:37 -57.814514 0.000107 LBFGSLineSearch: 27 02:00:37 -57.814514 0.000076 LBFGSLineSearch: 28 02:00:37 -57.814514 0.000017 LBFGSLineSearch: 29 02:00:38 -57.814514 0.000007 Minimization converged after 29 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:46 -58.167593 0.035312 LBFGSLineSearch: 1 02:00:47 -58.168295 0.017076 LBFGSLineSearch: 2 02:00:47 -58.168383 0.019082 LBFGSLineSearch: 3 02:00:47 -58.168449 0.013954 LBFGSLineSearch: 4 02:00:48 -58.168495 0.006274 LBFGSLineSearch: 5 02:00:49 -58.168509 0.003526 LBFGSLineSearch: 6 02:00:50 -58.168512 0.002443 LBFGSLineSearch: 7 02:00:51 -58.168515 0.002417 LBFGSLineSearch: 8 02:00:53 -58.168516 0.004048 LBFGSLineSearch: 9 02:00:53 -58.168523 0.003162 LBFGSLineSearch: 10 02:00:53 -58.168524 0.002978 LBFGSLineSearch: 11 02:00:53 -58.168528 0.001671 LBFGSLineSearch: 12 02:00:53 -58.168528 0.001916 LBFGSLineSearch: 13 02:00:54 -58.168530 0.001130 LBFGSLineSearch: 14 02:00:54 -58.168531 0.001022 LBFGSLineSearch: 15 02:00:54 -58.168531 0.001282 LBFGSLineSearch: 16 02:00:54 -58.168532 0.000444 LBFGSLineSearch: 17 02:00:54 -58.168532 0.000441 LBFGSLineSearch: 18 02:00:54 -58.168532 0.000306 LBFGSLineSearch: 19 02:00:54 -58.168532 0.000271 LBFGSLineSearch: 20 02:00:54 -58.168532 0.000281 LBFGSLineSearch: 21 02:00:54 -58.168532 0.000277 LBFGSLineSearch: 22 02:00:54 -58.168532 0.000353 LBFGSLineSearch: 23 02:00:55 -58.168532 0.000141 LBFGSLineSearch: 24 02:00:55 -58.168532 0.000128 LBFGSLineSearch: 25 02:00:55 -58.168532 0.000103 LBFGSLineSearch: 26 02:00:55 -58.168532 0.000050 LBFGSLineSearch: 27 02:00:55 -58.168532 0.000012 LBFGSLineSearch: 28 02:00:55 -58.168532 0.000007 Minimization converged after 28 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:01 -58.523504 0.035501 LBFGSLineSearch: 1 02:01:02 -58.524222 0.017064 LBFGSLineSearch: 2 02:01:03 -58.524320 0.019579 LBFGSLineSearch: 3 02:01:04 -58.524391 0.014637 LBFGSLineSearch: 4 02:01:05 -58.524442 0.006535 LBFGSLineSearch: 5 02:01:06 -58.524458 0.003585 LBFGSLineSearch: 6 02:01:06 -58.524462 0.002651 LBFGSLineSearch: 7 02:01:07 -58.524464 0.002537 LBFGSLineSearch: 8 02:01:07 -58.524466 0.004314 LBFGSLineSearch: 9 02:01:08 -58.524474 0.003328 LBFGSLineSearch: 10 02:01:08 -58.524476 0.003352 LBFGSLineSearch: 11 02:01:08 -58.524480 0.001545 LBFGSLineSearch: 12 02:01:08 -58.524481 0.001829 LBFGSLineSearch: 13 02:01:08 -58.524481 0.002193 LBFGSLineSearch: 14 02:01:08 -58.524484 0.001299 LBFGSLineSearch: 15 02:01:08 -58.524484 0.001032 LBFGSLineSearch: 16 02:01:08 -58.524484 0.001168 LBFGSLineSearch: 17 02:01:08 -58.524485 0.000540 LBFGSLineSearch: 18 02:01:09 -58.524486 0.000688 LBFGSLineSearch: 19 02:01:09 -58.524486 0.000588 LBFGSLineSearch: 20 02:01:09 -58.524486 0.000322 LBFGSLineSearch: 21 02:01:09 -58.524486 0.000322 LBFGSLineSearch: 22 02:01:09 -58.524486 0.000424 LBFGSLineSearch: 23 02:01:09 -58.524486 0.000424 LBFGSLineSearch: 24 02:01:10 -58.524486 0.000141 LBFGSLineSearch: 25 02:01:10 -58.524486 0.000129 LBFGSLineSearch: 26 02:01:10 -58.524486 0.000054 LBFGSLineSearch: 27 02:01:10 -58.524486 0.000018 LBFGSLineSearch: 28 02:01:10 -58.524486 0.000006 Minimization converged after 28 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:17 -58.881438 0.035699 LBFGSLineSearch: 1 02:01:18 -58.882174 0.017068 LBFGSLineSearch: 2 02:01:18 -58.882283 0.020136 LBFGSLineSearch: 3 02:01:18 -58.882361 0.015384 LBFGSLineSearch: 4 02:01:18 -58.882418 0.006820 LBFGSLineSearch: 5 02:01:19 -58.882436 0.003654 LBFGSLineSearch: 6 02:01:19 -58.882440 0.002912 LBFGSLineSearch: 7 02:01:20 -58.882443 0.002662 LBFGSLineSearch: 8 02:01:20 -58.882444 0.003763 LBFGSLineSearch: 9 02:01:21 -58.882447 0.004856 LBFGSLineSearch: 10 02:01:22 -58.882456 0.003536 LBFGSLineSearch: 11 02:01:22 -58.882457 0.003423 LBFGSLineSearch: 12 02:01:22 -58.882462 0.001761 LBFGSLineSearch: 13 02:01:23 -58.882463 0.001964 LBFGSLineSearch: 14 02:01:23 -58.882464 0.002386 LBFGSLineSearch: 15 02:01:24 -58.882467 0.001474 LBFGSLineSearch: 16 02:01:24 -58.882468 0.001130 LBFGSLineSearch: 17 02:01:25 -58.882468 0.001318 LBFGSLineSearch: 18 02:01:25 -58.882469 0.000662 LBFGSLineSearch: 19 02:01:26 -58.882470 0.000899 LBFGSLineSearch: 20 02:01:26 -58.882470 0.000702 LBFGSLineSearch: 21 02:01:26 -58.882470 0.000714 LBFGSLineSearch: 22 02:01:27 -58.882470 0.000716 LBFGSLineSearch: 23 02:01:28 -58.882471 0.000434 LBFGSLineSearch: 24 02:01:29 -58.882471 0.000427 LBFGSLineSearch: 25 02:01:30 -58.882471 0.000439 LBFGSLineSearch: 26 02:01:34 -58.882471 0.000390 LBFGSLineSearch: 27 02:01:38 -58.882471 0.000124 LBFGSLineSearch: 28 02:01:40 -58.882471 0.000138 LBFGSLineSearch: 29 02:01:44 -58.882471 0.000092 LBFGSLineSearch: 30 02:01:45 -58.882471 0.000026 LBFGSLineSearch: 31 02:01:46 -58.882471 0.000004 Minimization converged after 31 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:51 -59.241507 0.035906 LBFGSLineSearch: 1 02:01:52 -59.242260 0.017190 LBFGSLineSearch: 2 02:01:53 -59.242382 0.020866 LBFGSLineSearch: 3 02:01:53 -59.242467 0.016195 LBFGSLineSearch: 4 02:01:53 -59.242531 0.007129 LBFGSLineSearch: 5 02:01:54 -59.242551 0.003904 LBFGSLineSearch: 6 02:01:55 -59.242556 0.003216 LBFGSLineSearch: 7 02:01:55 -59.242560 0.002793 LBFGSLineSearch: 8 02:01:56 -59.242561 0.004170 LBFGSLineSearch: 9 02:01:56 -59.242565 0.005413 LBFGSLineSearch: 10 02:01:57 -59.242575 0.003880 LBFGSLineSearch: 11 02:01:57 -59.242577 0.003794 LBFGSLineSearch: 12 02:01:58 -59.242580 0.004517 LBFGSLineSearch: 13 02:01:59 -59.242585 0.002220 LBFGSLineSearch: 14 02:02:00 -59.242590 0.001543 LBFGSLineSearch: 15 02:02:01 -59.242592 0.001421 LBFGSLineSearch: 16 02:02:01 -59.242592 0.001588 LBFGSLineSearch: 17 02:02:02 -59.242594 0.000901 LBFGSLineSearch: 18 02:02:03 -59.242594 0.000927 LBFGSLineSearch: 19 02:02:03 -59.242594 0.001094 LBFGSLineSearch: 20 02:02:08 -59.242595 0.000991 LBFGSLineSearch: 21 02:02:12 -59.242595 0.000793 LBFGSLineSearch: 22 02:02:15 -59.242596 0.000514 LBFGSLineSearch: 23 02:02:15 -59.242596 0.000479 LBFGSLineSearch: 24 02:02:18 -59.242596 0.000488 LBFGSLineSearch: 25 02:02:24 -59.242596 0.000318 LBFGSLineSearch: 26 02:02:29 -59.242596 0.000178 LBFGSLineSearch: 27 02:02:33 -59.242596 0.000144 LBFGSLineSearch: 28 02:02:38 -59.242596 0.000140 LBFGSLineSearch: 29 02:02:44 -59.242596 0.000075 LBFGSLineSearch: 30 02:02:48 -59.242596 0.000014 LBFGSLineSearch: 31 02:02:51 -59.242596 0.000001 Minimization converged after 31 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:01 -59.603833 0.036124 LBFGSLineSearch: 1 02:03:01 -59.604605 0.017434 LBFGSLineSearch: 2 02:03:02 -59.604742 0.021741 LBFGSLineSearch: 3 02:03:02 -59.604835 0.017108 LBFGSLineSearch: 4 02:03:03 -59.604907 0.007453 LBFGSLineSearch: 5 02:03:04 -59.604930 0.004223 LBFGSLineSearch: 6 02:03:05 -59.604935 0.003635 LBFGSLineSearch: 7 02:03:06 -59.604940 0.003011 LBFGSLineSearch: 8 02:03:06 -59.604942 0.004626 LBFGSLineSearch: 9 02:03:07 -59.604946 0.006031 LBFGSLineSearch: 10 02:03:07 -59.604959 0.004271 LBFGSLineSearch: 11 02:03:07 -59.604962 0.004240 LBFGSLineSearch: 12 02:03:08 -59.604965 0.005138 LBFGSLineSearch: 13 02:03:08 -59.604973 0.002513 LBFGSLineSearch: 14 02:03:09 -59.604980 0.001942 LBFGSLineSearch: 15 02:03:10 -59.604982 0.001727 LBFGSLineSearch: 16 02:03:11 -59.604983 0.001880 LBFGSLineSearch: 17 02:03:12 -59.604985 0.001093 LBFGSLineSearch: 18 02:03:13 -59.604985 0.001361 LBFGSLineSearch: 19 02:03:13 -59.604986 0.001576 LBFGSLineSearch: 20 02:03:14 -59.604988 0.001059 LBFGSLineSearch: 21 02:03:14 -59.604988 0.001492 LBFGSLineSearch: 22 02:03:15 -59.604988 0.001388 LBFGSLineSearch: 23 02:03:15 -59.604989 0.000754 LBFGSLineSearch: 24 02:03:16 -59.604990 0.000709 LBFGSLineSearch: 25 02:03:16 -59.604990 0.000706 LBFGSLineSearch: 26 02:03:17 -59.604990 0.000631 LBFGSLineSearch: 27 02:03:18 -59.604990 0.000312 LBFGSLineSearch: 28 02:03:19 -59.604990 0.000213 LBFGSLineSearch: 29 02:03:20 -59.604990 0.000100 LBFGSLineSearch: 30 02:03:20 -59.604990 0.000031 LBFGSLineSearch: 31 02:03:21 -59.604990 0.000008 Minimization converged after 31 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:29 -59.968566 0.036365 LBFGSLineSearch: 1 02:03:31 -59.969358 0.017707 LBFGSLineSearch: 2 02:03:34 -59.969511 0.022722 LBFGSLineSearch: 3 02:03:39 -59.969614 0.018139 LBFGSLineSearch: 4 02:03:44 -59.969696 0.007790 LBFGSLineSearch: 5 02:03:50 -59.969723 0.004619 LBFGSLineSearch: 6 02:03:54 -59.969730 0.004168 LBFGSLineSearch: 7 02:03:58 -59.969737 0.005828 LBFGSLineSearch: 8 02:04:02 -59.969741 0.004589 LBFGSLineSearch: 9 02:04:07 -59.969756 0.003671 LBFGSLineSearch: 10 02:04:10 -59.969762 0.004979 LBFGSLineSearch: 11 02:04:12 -59.969767 0.005274 LBFGSLineSearch: 12 02:04:14 -59.969778 0.002924 LBFGSLineSearch: 13 02:04:18 -59.969791 0.002209 LBFGSLineSearch: 14 02:04:20 -59.969792 0.002122 LBFGSLineSearch: 15 02:04:22 -59.969793 0.002341 LBFGSLineSearch: 16 02:04:23 -59.969797 0.001534 LBFGSLineSearch: 17 02:04:23 -59.969797 0.001947 LBFGSLineSearch: 18 02:04:24 -59.969798 0.002449 LBFGSLineSearch: 19 02:04:24 -59.969801 0.002011 LBFGSLineSearch: 20 02:04:25 -59.969803 0.002014 LBFGSLineSearch: 21 02:04:26 -59.969804 0.000944 LBFGSLineSearch: 22 02:04:28 -59.969805 0.000822 LBFGSLineSearch: 23 02:04:30 -59.969805 0.000838 LBFGSLineSearch: 24 02:04:31 -59.969805 0.000547 LBFGSLineSearch: 25 02:04:32 -59.969805 0.000254 LBFGSLineSearch: 26 02:04:33 -59.969805 0.000300 LBFGSLineSearch: 27 02:04:34 -59.969805 0.000255 LBFGSLineSearch: 28 02:04:36 -59.969805 0.000034 LBFGSLineSearch: 29 02:04:38 -59.969805 0.000022 LBFGSLineSearch: 30 02:04:38 -59.969805 0.000018 LBFGSLineSearch: 31 02:04:39 -59.969805 0.000004 Minimization converged after 31 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:45 -60.335890 0.036613 LBFGSLineSearch: 1 02:04:45 -60.336703 0.018017 LBFGSLineSearch: 2 02:04:46 -60.336875 0.023821 LBFGSLineSearch: 3 02:04:47 -60.336991 0.019320 LBFGSLineSearch: 4 02:04:47 -60.337085 0.008127 LBFGSLineSearch: 5 02:04:48 -60.337118 0.005110 LBFGSLineSearch: 6 02:04:49 -60.337124 0.004859 LBFGSLineSearch: 7 02:04:49 -60.337135 0.006600 LBFGSLineSearch: 8 02:04:49 -60.337140 0.004908 LBFGSLineSearch: 9 02:04:50 -60.337161 0.004575 LBFGSLineSearch: 10 02:04:50 -60.337166 0.005532 LBFGSLineSearch: 11 02:04:51 -60.337173 0.006097 LBFGSLineSearch: 12 02:04:51 -60.337189 0.003313 LBFGSLineSearch: 13 02:04:52 -60.337206 0.002709 LBFGSLineSearch: 14 02:04:52 -60.337208 0.002551 LBFGSLineSearch: 15 02:04:53 -60.337209 0.002644 LBFGSLineSearch: 16 02:04:53 -60.337214 0.001840 LBFGSLineSearch: 17 02:04:54 -60.337216 0.002313 LBFGSLineSearch: 18 02:04:54 -60.337217 0.003164 LBFGSLineSearch: 19 02:04:54 -60.337221 0.002191 LBFGSLineSearch: 20 02:04:54 -60.337225 0.000822 LBFGSLineSearch: 21 02:04:54 -60.337226 0.000826 LBFGSLineSearch: 22 02:04:55 -60.337226 0.000760 LBFGSLineSearch: 23 02:04:55 -60.337227 0.000772 LBFGSLineSearch: 24 02:04:56 -60.337227 0.000837 LBFGSLineSearch: 25 02:04:56 -60.337227 0.000843 LBFGSLineSearch: 26 02:04:57 -60.337227 0.000330 LBFGSLineSearch: 27 02:04:57 -60.337227 0.000096 LBFGSLineSearch: 28 02:04:57 -60.337227 0.000042 LBFGSLineSearch: 29 02:04:57 -60.337227 0.000034 LBFGSLineSearch: 30 02:04:58 -60.337227 0.000022 LBFGSLineSearch: 31 02:04:58 -60.337227 0.000000 Minimization converged after 31 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:02 -60.706022 0.036879 LBFGSLineSearch: 1 02:05:02 -60.706856 0.018383 LBFGSLineSearch: 2 02:05:02 -60.707051 0.025072 LBFGSLineSearch: 3 02:05:03 -60.707182 0.020681 LBFGSLineSearch: 4 02:05:04 -60.707292 0.008450 LBFGSLineSearch: 5 02:05:07 -60.707330 0.005712 LBFGSLineSearch: 6 02:05:07 -60.707337 0.005665 LBFGSLineSearch: 7 02:05:08 -60.707353 0.006899 LBFGSLineSearch: 8 02:05:09 -60.707383 0.005341 LBFGSLineSearch: 9 02:05:10 -60.707389 0.007148 LBFGSLineSearch: 10 02:05:10 -60.707413 0.003744 LBFGSLineSearch: 11 02:05:10 -60.707420 0.003655 LBFGSLineSearch: 12 02:05:10 -60.707426 0.004234 LBFGSLineSearch: 13 02:05:11 -60.707441 0.002843 LBFGSLineSearch: 14 02:05:11 -60.707448 0.002182 LBFGSLineSearch: 15 02:05:11 -60.707449 0.002393 LBFGSLineSearch: 16 02:05:11 -60.707451 0.003197 LBFGSLineSearch: 17 02:05:12 -60.707457 0.001651 LBFGSLineSearch: 18 02:05:12 -60.707458 0.001956 LBFGSLineSearch: 19 02:05:12 -60.707459 0.002406 LBFGSLineSearch: 20 02:05:13 -60.707463 0.001067 LBFGSLineSearch: 21 02:05:13 -60.707464 0.000794 LBFGSLineSearch: 22 02:05:13 -60.707465 0.000586 LBFGSLineSearch: 23 02:05:14 -60.707465 0.000685 LBFGSLineSearch: 24 02:05:14 -60.707465 0.000257 LBFGSLineSearch: 25 02:05:15 -60.707465 0.000263 LBFGSLineSearch: 26 02:05:15 -60.707465 0.000124 LBFGSLineSearch: 27 02:05:15 -60.707465 0.000051 LBFGSLineSearch: 28 02:05:16 -60.707465 0.000059 LBFGSLineSearch: 29 02:05:16 -60.707465 0.000061 LBFGSLineSearch: 30 02:05:16 -60.707465 0.000051 LBFGSLineSearch: 31 02:05:16 -60.707465 0.000023 LBFGSLineSearch: 32 02:05:16 -60.707465 0.000000 Minimization converged after 32 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:23 -61.079182 0.037172 LBFGSLineSearch: 1 02:05:23 -61.080041 0.018770 LBFGSLineSearch: 2 02:05:23 -61.080262 0.026452 LBFGSLineSearch: 3 02:05:23 -61.080410 0.022261 LBFGSLineSearch: 4 02:05:24 -61.080540 0.008768 LBFGSLineSearch: 5 02:05:24 -61.080587 0.006443 LBFGSLineSearch: 6 02:05:24 -61.080594 0.006135 LBFGSLineSearch: 7 02:05:24 -61.080615 0.007113 LBFGSLineSearch: 8 02:05:24 -61.080639 0.007951 LBFGSLineSearch: 9 02:05:24 -61.080651 0.006603 LBFGSLineSearch: 10 02:05:24 -61.080658 0.005479 LBFGSLineSearch: 11 02:05:24 -61.080669 0.010035 LBFGSLineSearch: 12 02:05:24 -61.080692 0.003652 LBFGSLineSearch: 13 02:05:25 -61.080711 0.002710 LBFGSLineSearch: 14 02:05:25 -61.080712 0.002858 LBFGSLineSearch: 15 02:05:25 -61.080718 0.002333 LBFGSLineSearch: 16 02:05:25 -61.080719 0.002667 LBFGSLineSearch: 17 02:05:25 -61.080721 0.003042 LBFGSLineSearch: 18 02:05:25 -61.080728 0.001856 LBFGSLineSearch: 19 02:05:25 -61.080729 0.001698 LBFGSLineSearch: 20 02:05:26 -61.080732 0.001332 LBFGSLineSearch: 21 02:05:26 -61.080733 0.000626 LBFGSLineSearch: 22 02:05:26 -61.080733 0.000738 LBFGSLineSearch: 23 02:05:26 -61.080733 0.000532 LBFGSLineSearch: 24 02:05:26 -61.080734 0.000323 LBFGSLineSearch: 25 02:05:26 -61.080734 0.000198 LBFGSLineSearch: 26 02:05:27 -61.080734 0.000257 LBFGSLineSearch: 27 02:05:27 -61.080734 0.000201 LBFGSLineSearch: 28 02:05:27 -61.080734 0.000063 LBFGSLineSearch: 29 02:05:27 -61.080734 0.000074 LBFGSLineSearch: 30 02:05:27 -61.080734 0.000047 LBFGSLineSearch: 31 02:05:27 -61.080734 0.000026 LBFGSLineSearch: 32 02:05:27 -61.080734 0.000000 Minimization converged after 32 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:35 -61.455591 0.037486 LBFGSLineSearch: 1 02:05:35 -61.456476 0.019168 LBFGSLineSearch: 2 02:05:36 -61.456727 0.027966 LBFGSLineSearch: 3 02:05:36 -61.456897 0.024126 LBFGSLineSearch: 4 02:05:36 -61.457053 0.009125 LBFGSLineSearch: 5 02:05:36 -61.457109 0.007341 LBFGSLineSearch: 6 02:05:36 -61.457116 0.006461 LBFGSLineSearch: 7 02:05:37 -61.457141 0.004900 LBFGSLineSearch: 8 02:05:37 -61.457147 0.007136 LBFGSLineSearch: 9 02:05:37 -61.457157 0.008871 LBFGSLineSearch: 10 02:05:37 -61.457189 0.005685 LBFGSLineSearch: 11 02:05:37 -61.457196 0.008649 LBFGSLineSearch: 12 02:05:37 -61.457221 0.003414 LBFGSLineSearch: 13 02:05:37 -61.457227 0.003338 LBFGSLineSearch: 14 02:05:38 -61.457231 0.003746 LBFGSLineSearch: 15 02:05:38 -61.457242 0.002472 LBFGSLineSearch: 16 02:05:38 -61.457247 0.002383 LBFGSLineSearch: 17 02:05:38 -61.457248 0.002705 LBFGSLineSearch: 18 02:05:38 -61.457255 0.001830 LBFGSLineSearch: 19 02:05:38 -61.457256 0.001706 LBFGSLineSearch: 20 02:05:38 -61.457259 0.000642 LBFGSLineSearch: 21 02:05:38 -61.457259 0.000643 LBFGSLineSearch: 22 02:05:38 -61.457259 0.000293 LBFGSLineSearch: 23 02:05:38 -61.457259 0.000271 LBFGSLineSearch: 24 02:05:38 -61.457259 0.000135 LBFGSLineSearch: 25 02:05:38 -61.457259 0.000112 LBFGSLineSearch: 26 02:05:39 -61.457259 0.000121 LBFGSLineSearch: 27 02:05:39 -61.457259 0.000128 LBFGSLineSearch: 28 02:05:39 -61.457259 0.000064 LBFGSLineSearch: 29 02:05:39 -61.457259 0.000054 LBFGSLineSearch: 30 02:05:39 -61.457259 0.000041 LBFGSLineSearch: 31 02:05:39 -61.457260 0.000000 Minimization converged after 31 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:45 -61.835498 0.037824 LBFGSLineSearch: 1 02:05:46 -61.836410 0.019571 LBFGSLineSearch: 2 02:05:46 -61.836698 0.029641 LBFGSLineSearch: 3 02:05:47 -61.836895 0.026391 LBFGSLineSearch: 4 02:05:47 -61.837087 0.009574 LBFGSLineSearch: 5 02:05:47 -61.837156 0.008531 LBFGSLineSearch: 6 02:05:47 -61.837163 0.006725 LBFGSLineSearch: 7 02:05:47 -61.837197 0.007688 LBFGSLineSearch: 8 02:05:47 -61.837226 0.006061 LBFGSLineSearch: 9 02:05:48 -61.837239 0.005937 LBFGSLineSearch: 10 02:05:48 -61.837247 0.005530 LBFGSLineSearch: 11 02:05:48 -61.837259 0.007263 LBFGSLineSearch: 12 02:05:48 -61.837283 0.003189 LBFGSLineSearch: 13 02:05:48 -61.837293 0.002293 LBFGSLineSearch: 14 02:05:48 -61.837295 0.002264 LBFGSLineSearch: 15 02:05:49 -61.837296 0.002550 LBFGSLineSearch: 16 02:05:49 -61.837300 0.002191 LBFGSLineSearch: 17 02:05:49 -61.837304 0.001754 LBFGSLineSearch: 18 02:05:50 -61.837307 0.001420 LBFGSLineSearch: 19 02:05:50 -61.837307 0.001384 LBFGSLineSearch: 20 02:05:50 -61.837307 0.001218 LBFGSLineSearch: 21 02:05:50 -61.837309 0.000702 LBFGSLineSearch: 22 02:05:50 -61.837309 0.000823 LBFGSLineSearch: 23 02:05:50 -61.837309 0.000596 LBFGSLineSearch: 24 02:05:50 -61.837310 0.000303 LBFGSLineSearch: 25 02:05:50 -61.837310 0.000223 LBFGSLineSearch: 26 02:05:50 -61.837310 0.000166 LBFGSLineSearch: 27 02:05:51 -61.837310 0.000086 LBFGSLineSearch: 28 02:05:51 -61.837310 0.000086 LBFGSLineSearch: 29 02:05:51 -61.837310 0.000090 LBFGSLineSearch: 30 02:05:51 -61.837310 0.000031 LBFGSLineSearch: 31 02:05:51 -61.837310 0.000032 LBFGSLineSearch: 32 02:05:51 -61.837310 0.000002 Minimization converged after 32 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:57 -62.219229 0.038192 LBFGSLineSearch: 1 02:05:58 -62.220173 0.019987 LBFGSLineSearch: 2 02:05:58 -62.220505 0.031534 LBFGSLineSearch: 3 02:05:58 -62.220737 0.029232 LBFGSLineSearch: 4 02:05:58 -62.220979 0.010181 LBFGSLineSearch: 5 02:05:58 -62.221067 0.010219 LBFGSLineSearch: 6 02:05:59 -62.221075 0.008130 LBFGSLineSearch: 7 02:05:59 -62.221088 0.006968 LBFGSLineSearch: 8 02:05:59 -62.221123 0.006941 LBFGSLineSearch: 9 02:05:59 -62.221136 0.007453 LBFGSLineSearch: 10 02:05:59 -62.221166 0.008188 LBFGSLineSearch: 11 02:05:59 -62.221178 0.007345 LBFGSLineSearch: 12 02:05:59 -62.221212 0.003035 LBFGSLineSearch: 13 02:06:00 -62.221215 0.002708 LBFGSLineSearch: 14 02:06:00 -62.221220 0.002685 LBFGSLineSearch: 15 02:06:00 -62.221222 0.002142 LBFGSLineSearch: 16 02:06:00 -62.221223 0.002117 LBFGSLineSearch: 17 02:06:00 -62.221226 0.001523 LBFGSLineSearch: 18 02:06:00 -62.221226 0.001842 LBFGSLineSearch: 19 02:06:00 -62.221227 0.002377 LBFGSLineSearch: 20 02:06:00 -62.221231 0.002228 LBFGSLineSearch: 21 02:06:01 -62.221232 0.001199 LBFGSLineSearch: 22 02:06:01 -62.221233 0.001148 LBFGSLineSearch: 23 02:06:01 -62.221233 0.001198 LBFGSLineSearch: 24 02:06:01 -62.221234 0.000750 LBFGSLineSearch: 25 02:06:01 -62.221234 0.000786 LBFGSLineSearch: 26 02:06:01 -62.221234 0.000715 LBFGSLineSearch: 27 02:06:01 -62.221234 0.000228 LBFGSLineSearch: 28 02:06:01 -62.221234 0.000166 LBFGSLineSearch: 29 02:06:02 -62.221234 0.000124 LBFGSLineSearch: 30 02:06:02 -62.221234 0.000072 LBFGSLineSearch: 31 02:06:02 -62.221234 0.000019 LBFGSLineSearch: 32 02:06:02 -62.221234 0.000013 LBFGSLineSearch: 33 02:06:02 -62.221234 0.000009 Minimization converged after 33 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:07 -62.607244 0.038605 LBFGSLineSearch: 1 02:06:07 -62.608491 0.038036 LBFGSLineSearch: 2 02:06:07 -62.609180 0.012454 LBFGSLineSearch: 3 02:06:07 -62.609263 0.017519 LBFGSLineSearch: 4 02:06:08 -62.609327 0.009373 LBFGSLineSearch: 5 02:06:08 -62.609382 0.007692 LBFGSLineSearch: 6 02:06:08 -62.609392 0.007422 LBFGSLineSearch: 7 02:06:08 -62.609402 0.008811 LBFGSLineSearch: 8 02:06:08 -62.609437 0.005013 LBFGSLineSearch: 9 02:06:09 -62.609449 0.006133 LBFGSLineSearch: 10 02:06:09 -62.609462 0.010293 LBFGSLineSearch: 11 02:06:09 -62.609496 0.002791 LBFGSLineSearch: 12 02:06:09 -62.609500 0.001678 LBFGSLineSearch: 13 02:06:10 -62.609502 0.001537 LBFGSLineSearch: 14 02:06:10 -62.609502 0.001514 LBFGSLineSearch: 15 02:06:10 -62.609504 0.001126 LBFGSLineSearch: 16 02:06:10 -62.609505 0.000992 LBFGSLineSearch: 17 02:06:10 -62.609505 0.001355 LBFGSLineSearch: 18 02:06:10 -62.609507 0.000881 LBFGSLineSearch: 19 02:06:10 -62.609507 0.001076 LBFGSLineSearch: 20 02:06:10 -62.609507 0.000406 LBFGSLineSearch: 21 02:06:10 -62.609507 0.000376 LBFGSLineSearch: 22 02:06:10 -62.609507 0.000134 LBFGSLineSearch: 23 02:06:11 -62.609507 0.000094 LBFGSLineSearch: 24 02:06:11 -62.609507 0.000032 LBFGSLineSearch: 25 02:06:11 -62.609507 0.000031 LBFGSLineSearch: 26 02:06:11 -62.609507 0.000018 LBFGSLineSearch: 27 02:06:11 -62.609507 0.000015 LBFGSLineSearch: 28 02:06:11 -62.609507 0.000004 Minimization converged after 28 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:15 -63.000144 0.039068 LBFGSLineSearch: 1 02:06:15 -63.001482 0.040694 LBFGSLineSearch: 2 02:06:16 -63.002350 0.014141 LBFGSLineSearch: 3 02:06:16 -63.002462 0.020896 LBFGSLineSearch: 4 02:06:17 -63.002566 0.011581 LBFGSLineSearch: 5 02:06:17 -63.002647 0.008149 LBFGSLineSearch: 6 02:06:17 -63.002664 0.007952 LBFGSLineSearch: 7 02:06:17 -63.002675 0.009814 LBFGSLineSearch: 8 02:06:17 -63.002715 0.006073 LBFGSLineSearch: 9 02:06:17 -63.002728 0.006251 LBFGSLineSearch: 10 02:06:17 -63.002742 0.007994 LBFGSLineSearch: 11 02:06:17 -63.002785 0.003334 LBFGSLineSearch: 12 02:06:17 -63.002787 0.002606 LBFGSLineSearch: 13 02:06:17 -63.002789 0.002476 LBFGSLineSearch: 14 02:06:18 -63.002793 0.001737 LBFGSLineSearch: 15 02:06:18 -63.002796 0.000920 LBFGSLineSearch: 16 02:06:18 -63.002796 0.000633 LBFGSLineSearch: 17 02:06:18 -63.002796 0.000762 LBFGSLineSearch: 18 02:06:18 -63.002796 0.000438 LBFGSLineSearch: 19 02:06:18 -63.002797 0.000529 LBFGSLineSearch: 20 02:06:18 -63.002797 0.000202 LBFGSLineSearch: 21 02:06:19 -63.002797 0.000198 LBFGSLineSearch: 22 02:06:19 -63.002797 0.000242 LBFGSLineSearch: 23 02:06:19 -63.002797 0.000109 LBFGSLineSearch: 24 02:06:19 -63.002797 0.000106 LBFGSLineSearch: 25 02:06:19 -63.002797 0.000126 LBFGSLineSearch: 26 02:06:19 -63.002797 0.000026 LBFGSLineSearch: 27 02:06:19 -63.002797 0.000013 LBFGSLineSearch: 28 02:06:19 -63.002797 0.000003 Minimization converged after 28 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:24 -63.398952 0.039618 LBFGSLineSearch: 1 02:06:24 -63.400406 0.044332 LBFGSLineSearch: 2 02:06:25 -63.401577 0.020535 LBFGSLineSearch: 3 02:06:25 -63.401773 0.027382 LBFGSLineSearch: 4 02:06:25 -63.401992 0.022795 LBFGSLineSearch: 5 02:06:25 -63.402194 0.014808 LBFGSLineSearch: 6 02:06:25 -63.402256 0.011780 LBFGSLineSearch: 7 02:06:25 -63.402278 0.011443 LBFGSLineSearch: 8 02:06:26 -63.402313 0.015559 LBFGSLineSearch: 9 02:06:26 -63.402401 0.008339 LBFGSLineSearch: 10 02:06:26 -63.402427 0.008848 LBFGSLineSearch: 11 02:06:26 -63.402489 0.007385 LBFGSLineSearch: 12 02:06:26 -63.402526 0.004795 LBFGSLineSearch: 13 02:06:26 -63.402544 0.003481 LBFGSLineSearch: 14 02:06:26 -63.402546 0.003186 LBFGSLineSearch: 15 02:06:27 -63.402548 0.003923 LBFGSLineSearch: 16 02:06:27 -63.402556 0.001583 LBFGSLineSearch: 17 02:06:27 -63.402557 0.001139 LBFGSLineSearch: 18 02:06:27 -63.402557 0.000681 LBFGSLineSearch: 19 02:06:27 -63.402558 0.000401 LBFGSLineSearch: 20 02:06:27 -63.402558 0.000479 LBFGSLineSearch: 21 02:06:27 -63.402558 0.000657 LBFGSLineSearch: 22 02:06:27 -63.402558 0.000245 LBFGSLineSearch: 23 02:06:27 -63.402558 0.000224 LBFGSLineSearch: 24 02:06:27 -63.402558 0.000234 LBFGSLineSearch: 25 02:06:27 -63.402558 0.000141 LBFGSLineSearch: 26 02:06:27 -63.402558 0.000123 LBFGSLineSearch: 27 02:06:27 -63.402558 0.000151 LBFGSLineSearch: 28 02:06:27 -63.402558 0.000046 LBFGSLineSearch: 29 02:06:27 -63.402558 0.000052 LBFGSLineSearch: 30 02:06:27 -63.402558 0.000013 LBFGSLineSearch: 31 02:06:27 -63.402558 0.000017 LBFGSLineSearch: 32 02:06:27 -63.402558 0.000001 Minimization converged after 32 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:32 -63.806658 0.040411 LBFGSLineSearch: 1 02:06:33 -63.808290 0.051152 LBFGSLineSearch: 2 02:06:34 -63.810234 0.039922 LBFGSLineSearch: 3 02:06:34 -63.810682 0.035631 LBFGSLineSearch: 4 02:06:35 -63.811726 0.078853 LBFGSLineSearch: 5 02:06:35 -63.812712 0.083147 LBFGSLineSearch: 6 02:06:37 -66.402396 2.398929 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 6 steps. Final forces: [[ 7.92464065e-01 2.45129784e-18 1.18879906e-01] [-7.92464065e-01 -2.45129784e-18 -1.18879906e-01] [ 1.25084294e-01 -6.67199154e-18 -3.70369130e-01] [-1.25084294e-01 6.67199154e-18 3.70369130e-01] [-9.90093253e-01 -1.07545032e-17 -5.72554091e-01] [ 9.90093253e-01 1.07545032e-17 5.72554091e-01] [-4.58678102e-01 -2.09578494e-19 -2.14685590e-03] [ 4.58678102e-01 2.09578494e-19 2.14685590e-03] [-9.90228658e-02 8.01793522e-18 4.44031908e-01] [ 9.90228658e-02 -8.01793522e-18 -4.44031908e-01]] Final stress: [ 1.85468177e-02 1.07295661e-01 6.47646730e-02 -8.63252923e-23 6.32659325e-03 -1.47804745e-21] Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:41 -66.985993 2.457279 LBFGSLineSearch: 1 02:06:42 -69.009048 2.031712 LBFGSLineSearch: 2 02:06:44 -73.094634 6.892358 Failed to get energy or crystal structure at pressure -24.0 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')