Model name? Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 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": "A3B7_hP20_186_c_b2c" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 6.619192586497668, "source-unit": "angstrom", "si-unit": "m", "si-value": 6.619192586497669e-10 }, "parameter-names": { "source-value": [ "c/a", "z1", "x2", "z2", "x3", "z3", "x4", "z4" ] }, "parameter-values": { "source-value": [ 0.6721514242704097, 0.4061117430145451, 0.19108917500993772, 0.19006061093832605, 0.8772227886227038, 0.08443204294465634, 0.541809968173648, 0.4050451752540438 ] }, "library-prototype-label": { "source-value": "A7B3_hP20_186_b2c_c-001" }, "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_301947847048_000" ] ] }, "coordinates-file": { "source-value": "instance-1.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-1.poscar" }, "meta": { "uuid": "TE_468360230576_003-and-SM_473463498269_000-1753137233-tr", "path": "tr/TE_468360230576_003-and-SM_473463498269_000-1753137233-tr", "type": "tr", "_id": "TE_468360230576_003-and-SM_473463498269_000-1753137233-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "short-id": "TE_468360230576_003", "kimid-prefix": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe", "kimid-typecode": "te", "kimid-number": "468360230576", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe", "type": "te", "kimnum": "468360230576", "version": 3, "shortcode": "TE_468360230576", "kimcode": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "path": "te/EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "approved": true, "_id": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_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 A3B7_hP20_186_c_b2c 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 A3B7_hP20_186_c_b2c 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): 7.381, c/a: 0.60928059, z1: 0.88950387, x2: 0.18622834, z2: 0.68382584, x3: 0.54203935, z3: 0.8963373, x4: 0.12643743, z4: 0.10491075, obtained from OpenKIM Reference Data item RD_301947847048_000", "disclaimer": "Computer generated", "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "kim-api-version": "2.3", "publication-year": "2025", "executables": [ "runner" ], "domain": "openkim.org", "matching-models": [ "standard-models" ], "created_on": "2025-07-21 22:27:27.908516" }, "subject": { "extended-id": "Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000", "short-id": "SM_473463498269_000", "kimid-prefix": "Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC", "kimid-typecode": "sm", "kimid-number": "473463498269", "kimid-version": "000", "kimid-version-as-integer": 0, "name": "Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC", "type": "sm", "kimnum": "473463498269", "version": 0, "shortcode": "SM_473463498269", "kimcode": "Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000", "path": "sm/Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000", "approved": true, "_id": "Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000", "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": "Stainless steels found in real-world applications usually have some C content in the base Fe-Cr alloy, resulting in hard and dislocation-pinning carbides - Fe3C (cementite) and Cr23C6 - being present in the finished steel product. The higher complexity of the steel microstructure has implications, for example, for the elastic properties and the evolution of defects such as Frenkel pairs and dislocations. This makes it necessary to re-evaluate the effects of basic radiation phenomena and not simply to rely on results obtained from purely metallic Fe-Cr alloys. In this report, an analytical interatomic potential parameterization in the Abell-Brenner-Tersoff form for the entire Fe-Cr-C system is presented to enable such calculations. The potential reproduces, for example, the lattice parameter(s), formation energies and elastic properties of the principal Fe and Cr carbides (Fe3C, Fe5C2, Fe7C3, Cr3C2, Cr7C3, Cr23C6), the Fe-Cr mixing energy curve, formation energies of simple C point defects in Fe and Cr, and the martensite lattice anisotropy, with fair to excellent agreement with empirical results. Tests of the predictive power of the potential show, for example, that Fe-Cr nanowires and bulk samples become elastically stiffer with increasing Cr and C concentrations. High-concentration nanowires also fracture at shorter relative elongations than wires made of pure Fe. Also, tests with Fe3C inclusions show that these act as obstacles for edge dislocations moving through otherwise pure Fe.\n\nNotes: The Tersoff/ZBL file was contributed by Astrid Gubbels-Elzas and Peter Klaver (Delft University of Technology, Netherlands) and posted with their approval and that of Krister Henriksson (Univ. of Helsinki, Finland) on 9 Jul. 2014. Note that this file only represents the Fe-C subset of interatomic potentials developed and used in this reference.", "developer": [ "b6aa1174-4fc6-4df1-a2a7-d31035850975", "07775f84-5469-46f6-b0d6-812b5e417048", "798d5a6b-87b3-4436-96c3-2623f37201a5" ], "doi": "10.25950/ebe5cf99", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "run-compatibility": "portable-models", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [ { "author": "Henriksson, K O E and Bj\u00f6rkas, C and Nordlund, K", "doi": "10.1088/0953-8984/25/44/445401", "journal": "Journal of Physics: Condensed Matter", "number": "44", "pages": "445401", "recordkey": "SM_473463498269_000a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Atomistic simulations of stainless steels: a\u00a0many-body potential for the {Fe}\u2013{Cr}\u2013{C} system", "volume": "25", "year": "2013" } ], "species": [ "Fe", "C" ], "title": "LAMMPS Tersoff-ZBL potential for Fe-C developed by Henriksson, Bj\u00f6rkas and Nordlund (2013) v000", "created_on": "2023-11-29 17:18:10.223669" }, "test": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "simulator-model": "Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000", "domain": "openkim.org", "test-result-id": "TE_468360230576_003-and-SM_473463498269_000-1753137233-tr", "created_on": "2025-07-21 23:13:22.800201", "dependencies": [] }, "created_on": "2025-07-21 23:13:22.800201", "inserted_on": "2025-07-21 23:18:09.866755", "latest": true } ] Performing energy scan... Pressure: 0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:50:16 -100.704574 0.026342 LBFGSLineSearch: 1 23:50:17 -100.704990 0.009144 LBFGSLineSearch: 2 23:50:17 -100.705048 0.007567 LBFGSLineSearch: 3 23:50:18 -100.705055 0.002269 LBFGSLineSearch: 4 23:50:18 -100.705057 0.002070 LBFGSLineSearch: 5 23:50:20 -100.705058 0.001401 LBFGSLineSearch: 6 23:50:20 -100.705058 0.001349 LBFGSLineSearch: 7 23:50:21 -100.705058 0.001114 LBFGSLineSearch: 8 23:50:23 -100.705058 0.000802 LBFGSLineSearch: 9 23:50:23 -100.705059 0.000667 LBFGSLineSearch: 10 23:50:24 -100.705059 0.000490 LBFGSLineSearch: 11 23:50:25 -100.705059 0.000572 LBFGSLineSearch: 12 23:50:26 -100.705059 0.000049 LBFGSLineSearch: 13 23:50:27 -100.705059 0.000007 Minimization converged after 13 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:50:35 -100.640661 0.003224 LBFGSLineSearch: 1 23:50:35 -100.640667 0.001113 LBFGSLineSearch: 2 23:50:36 -100.640668 0.000941 LBFGSLineSearch: 3 23:50:36 -100.640668 0.000270 LBFGSLineSearch: 4 23:50:37 -100.640668 0.000252 LBFGSLineSearch: 5 23:50:37 -100.640668 0.000172 LBFGSLineSearch: 6 23:50:38 -100.640668 0.000156 LBFGSLineSearch: 7 23:50:38 -100.640668 0.000130 LBFGSLineSearch: 8 23:50:39 -100.640668 0.000086 LBFGSLineSearch: 9 23:50:39 -100.640668 0.000083 LBFGSLineSearch: 10 23:50:40 -100.640668 0.000086 LBFGSLineSearch: 11 23:50:41 -100.640668 0.000050 LBFGSLineSearch: 12 23:50:43 -100.640668 0.000012 LBFGSLineSearch: 13 23:50:43 -100.640668 0.000000 Minimization converged after 13 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:50:52 -100.568399 0.003613 LBFGSLineSearch: 1 23:50:53 -100.568407 0.001245 LBFGSLineSearch: 2 23:50:53 -100.568408 0.001032 LBFGSLineSearch: 3 23:50:54 -100.568408 0.000306 LBFGSLineSearch: 4 23:50:54 -100.568408 0.000282 LBFGSLineSearch: 5 23:50:55 -100.568408 0.000191 LBFGSLineSearch: 6 23:50:56 -100.568408 0.000179 LBFGSLineSearch: 7 23:50:56 -100.568408 0.000143 LBFGSLineSearch: 8 23:50:56 -100.568408 0.000103 LBFGSLineSearch: 9 23:50:57 -100.568408 0.000130 LBFGSLineSearch: 10 23:50:57 -100.568408 0.000073 LBFGSLineSearch: 11 23:50:58 -100.568408 0.000099 LBFGSLineSearch: 12 23:50:59 -100.568408 0.000050 LBFGSLineSearch: 13 23:51:00 -100.568408 0.000004 Minimization converged after 13 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:51:14 -100.487310 0.004055 LBFGSLineSearch: 1 23:51:15 -100.487320 0.001395 LBFGSLineSearch: 2 23:51:16 -100.487321 0.001157 LBFGSLineSearch: 3 23:51:17 -100.487322 0.000342 LBFGSLineSearch: 4 23:51:17 -100.487322 0.000315 LBFGSLineSearch: 5 23:51:17 -100.487322 0.000214 LBFGSLineSearch: 6 23:51:18 -100.487322 0.000202 LBFGSLineSearch: 7 23:51:19 -100.487322 0.000138 LBFGSLineSearch: 8 23:51:20 -100.487322 0.000152 LBFGSLineSearch: 9 23:51:21 -100.487322 0.000119 LBFGSLineSearch: 10 23:51:22 -100.487322 0.000111 LBFGSLineSearch: 11 23:51:22 -100.487322 0.000077 LBFGSLineSearch: 12 23:51:23 -100.487322 0.000059 LBFGSLineSearch: 13 23:51:24 -100.487322 0.000008 Minimization converged after 13 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:51:40 -100.396318 0.004550 LBFGSLineSearch: 1 23:51:40 -100.396330 0.001563 LBFGSLineSearch: 2 23:51:41 -100.396332 0.001290 LBFGSLineSearch: 3 23:51:42 -100.396332 0.000383 LBFGSLineSearch: 4 23:51:43 -100.396332 0.000351 LBFGSLineSearch: 5 23:51:43 -100.396332 0.000239 LBFGSLineSearch: 6 23:51:44 -100.396332 0.000227 LBFGSLineSearch: 7 23:51:45 -100.396332 0.000159 LBFGSLineSearch: 8 23:51:46 -100.396332 0.000179 LBFGSLineSearch: 9 23:51:47 -100.396332 0.000120 LBFGSLineSearch: 10 23:51:48 -100.396332 0.000109 LBFGSLineSearch: 11 23:51:48 -100.396332 0.000082 LBFGSLineSearch: 12 23:51:49 -100.396332 0.000021 LBFGSLineSearch: 13 23:51:49 -100.396332 0.000013 LBFGSLineSearch: 14 23:51:50 -100.396332 0.000001 Minimization converged after 14 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:52:07 -100.294216 0.005106 LBFGSLineSearch: 1 23:52:08 -100.294231 0.001748 LBFGSLineSearch: 2 23:52:08 -100.294233 0.001453 LBFGSLineSearch: 3 23:52:09 -100.294234 0.000432 LBFGSLineSearch: 4 23:52:09 -100.294234 0.000397 LBFGSLineSearch: 5 23:52:10 -100.294234 0.000268 LBFGSLineSearch: 6 23:52:10 -100.294234 0.000257 LBFGSLineSearch: 7 23:52:11 -100.294234 0.000186 LBFGSLineSearch: 8 23:52:11 -100.294234 0.000141 LBFGSLineSearch: 9 23:52:12 -100.294234 0.000140 LBFGSLineSearch: 10 23:52:13 -100.294234 0.000086 LBFGSLineSearch: 11 23:52:13 -100.294234 0.000131 LBFGSLineSearch: 12 23:52:14 -100.294234 0.000069 LBFGSLineSearch: 13 23:52:14 -100.294234 0.000017 LBFGSLineSearch: 14 23:52:15 -100.294234 0.000004 Minimization converged after 14 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:52:35 -100.179653 0.005729 LBFGSLineSearch: 1 23:52:36 -100.179672 0.001957 LBFGSLineSearch: 2 23:52:37 -100.179675 0.001627 LBFGSLineSearch: 3 23:52:37 -100.179675 0.000483 LBFGSLineSearch: 4 23:52:38 -100.179675 0.000443 LBFGSLineSearch: 5 23:52:39 -100.179675 0.000301 LBFGSLineSearch: 6 23:52:40 -100.179675 0.000289 LBFGSLineSearch: 7 23:52:41 -100.179675 0.000219 LBFGSLineSearch: 8 23:52:42 -100.179675 0.000157 LBFGSLineSearch: 9 23:52:44 -100.179675 0.000157 LBFGSLineSearch: 10 23:52:46 -100.179675 0.000105 LBFGSLineSearch: 11 23:52:47 -100.179675 0.000122 LBFGSLineSearch: 12 23:52:48 -100.179675 0.000130 LBFGSLineSearch: 13 23:52:48 -100.179675 0.000049 LBFGSLineSearch: 14 23:52:49 -100.179675 0.000010 LBFGSLineSearch: 15 23:52:50 -100.179675 0.000005 Minimization converged after 15 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:53:07 -100.051113 0.006429 LBFGSLineSearch: 1 23:53:09 -100.051138 0.002189 LBFGSLineSearch: 2 23:53:10 -100.051141 0.001821 LBFGSLineSearch: 3 23:53:12 -100.051142 0.000542 LBFGSLineSearch: 4 23:53:14 -100.051142 0.000497 LBFGSLineSearch: 5 23:53:16 -100.051142 0.000337 LBFGSLineSearch: 6 23:53:17 -100.051142 0.000324 LBFGSLineSearch: 7 23:53:17 -100.051142 0.000256 LBFGSLineSearch: 8 23:53:18 -100.051142 0.000184 LBFGSLineSearch: 9 23:53:19 -100.051142 0.000180 LBFGSLineSearch: 10 23:53:20 -100.051142 0.000127 LBFGSLineSearch: 11 23:53:21 -100.051142 0.000120 LBFGSLineSearch: 12 23:53:22 -100.051142 0.000098 LBFGSLineSearch: 13 23:53:23 -100.051142 0.000032 LBFGSLineSearch: 14 23:53:23 -100.051142 0.000009 Minimization converged after 14 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:53:40 -99.906900 0.007212 LBFGSLineSearch: 1 23:53:41 -99.906931 0.002448 LBFGSLineSearch: 2 23:53:42 -99.906935 0.002035 LBFGSLineSearch: 3 23:53:42 -99.906936 0.000603 LBFGSLineSearch: 4 23:53:43 -99.906936 0.000554 LBFGSLineSearch: 5 23:53:43 -99.906936 0.000377 LBFGSLineSearch: 6 23:53:43 -99.906936 0.000365 LBFGSLineSearch: 7 23:53:43 -99.906936 0.000299 LBFGSLineSearch: 8 23:53:44 -99.906936 0.000227 LBFGSLineSearch: 9 23:53:45 -99.906936 0.000225 LBFGSLineSearch: 10 23:53:47 -99.906936 0.000141 LBFGSLineSearch: 11 23:53:48 -99.906936 0.000134 LBFGSLineSearch: 12 23:53:48 -99.906936 0.000122 LBFGSLineSearch: 13 23:53:49 -99.906936 0.000060 LBFGSLineSearch: 14 23:53:49 -99.906936 0.000017 LBFGSLineSearch: 15 23:53:50 -99.906936 0.000008 Minimization converged after 15 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:54:08 -99.745111 0.008092 LBFGSLineSearch: 1 23:54:09 -99.745150 0.002738 LBFGSLineSearch: 2 23:54:11 -99.745155 0.002255 LBFGSLineSearch: 3 23:54:12 -99.745155 0.000685 LBFGSLineSearch: 4 23:54:13 -99.745156 0.000623 LBFGSLineSearch: 5 23:54:14 -99.745156 0.000422 LBFGSLineSearch: 6 23:54:14 -99.745156 0.000407 LBFGSLineSearch: 7 23:54:15 -99.745156 0.000336 LBFGSLineSearch: 8 23:54:15 -99.745156 0.000264 LBFGSLineSearch: 9 23:54:16 -99.745156 0.000258 LBFGSLineSearch: 10 23:54:16 -99.745156 0.000150 LBFGSLineSearch: 11 23:54:17 -99.745156 0.000152 LBFGSLineSearch: 12 23:54:17 -99.745156 0.000140 LBFGSLineSearch: 13 23:54:18 -99.745156 0.000103 LBFGSLineSearch: 14 23:54:23 -99.745156 0.000098 LBFGSLineSearch: 15 23:54:26 -99.745156 0.000098 LBFGSLineSearch: 16 23:54:31 -99.745156 0.000098 LBFGSLineSearch: 17 23:54:32 -99.745156 0.000098 LBFGSLineSearch: 18 23:54:32 -99.745156 0.000098 LBFGSLineSearch: 19 23:54:36 -99.745156 0.000098 LBFGSLineSearch: 20 23:54:42 -99.745156 0.000098 LBFGSLineSearch: 21 23:54:43 -99.745156 0.000098 LBFGSLineSearch: 22 23:54:44 -99.745156 0.000098 LBFGSLineSearch: 23 23:54:45 -99.745156 0.000098 LBFGSLineSearch: 24 23:54:46 -99.745156 0.000098 LBFGSLineSearch: 25 23:54:47 -99.745156 0.000098 LBFGSLineSearch: 26 23:54:48 -99.745156 0.000098 LBFGSLineSearch: 27 23:54:49 -99.745156 0.000098 LBFGSLineSearch: 28 23:54:50 -99.745156 0.000098 LBFGSLineSearch: 29 23:54:53 -99.745156 0.000098 LBFGSLineSearch: 30 23:54:58 -99.745156 0.000098 LBFGSLineSearch: 31 23:55:02 -99.745156 0.000098 LBFGSLineSearch: 32 23:55:08 -99.745156 0.000098 LBFGSLineSearch: 33 23:55:13 -99.745156 0.000098 LBFGSLineSearch: 34 23:55:16 -99.745156 0.000098 LBFGSLineSearch: 35 23:55:20 -99.745156 0.000098 LBFGSLineSearch: 36 23:55:23 -99.745156 0.000098 LBFGSLineSearch: 37 23:55:24 -99.745156 0.000098 LBFGSLineSearch: 38 23:55:26 -99.745156 0.000098 LBFGSLineSearch: 39 23:55:29 -99.745156 0.000098 LBFGSLineSearch: 40 23:55:33 -99.745156 0.000098 LBFGSLineSearch: 41 23:55:37 -99.745156 0.000098 LBFGSLineSearch: 42 23:55:39 -99.745156 0.000098 LBFGSLineSearch: 43 23:55:42 -99.745156 0.000098 LBFGSLineSearch: 44 23:55:44 -99.745156 0.000098 LBFGSLineSearch: 45 23:55:45 -99.745156 0.000098 LBFGSLineSearch: 46 23:55:47 -99.745156 0.000098 LBFGSLineSearch: 47 23:55:48 -99.745156 0.000098 LBFGSLineSearch: 48 23:55:50 -99.745156 0.000098 LBFGSLineSearch: 49 23:55:52 -99.745156 0.000098 LBFGSLineSearch: 50 23:55:55 -99.745156 0.000098 LBFGSLineSearch: 51 23:55:55 -99.745156 0.000098 LBFGSLineSearch: 52 23:55:56 -99.745156 0.000098 LBFGSLineSearch: 53 23:55:56 -99.745156 0.000098 LBFGSLineSearch: 54 23:55:56 -99.745156 0.000098 LBFGSLineSearch: 55 23:55:57 -99.745156 0.000098 LBFGSLineSearch: 56 23:55:57 -99.745156 0.000098 LBFGSLineSearch: 57 23:55:59 -99.745156 0.000098 LBFGSLineSearch: 58 23:56:00 -99.745156 0.000098 LBFGSLineSearch: 59 23:56:01 -99.745156 0.000098 LBFGSLineSearch: 60 23:56:01 -99.745156 0.000098 LBFGSLineSearch: 61 23:56:03 -99.745156 0.000098 LBFGSLineSearch: 62 23:56:07 -99.745156 0.000098 LBFGSLineSearch: 63 23:56:11 -99.745156 0.000098 LBFGSLineSearch: 64 23:56:13 -99.745156 0.000098 LBFGSLineSearch: 65 23:56:14 -99.745156 0.000098 LBFGSLineSearch: 66 23:56:18 -99.745156 0.000098 LBFGSLineSearch: 67 23:56:20 -99.745156 0.000098 LBFGSLineSearch: 68 23:56:23 -99.745156 0.000098 LBFGSLineSearch: 69 23:56:24 -99.745156 0.000098 LBFGSLineSearch: 70 23:56:26 -99.745156 0.000098 LBFGSLineSearch: 71 23:56:29 -99.745156 0.000098 LBFGSLineSearch: 72 23:56:31 -99.745156 0.000098 LBFGSLineSearch: 73 23:56:34 -99.745156 0.000098 LBFGSLineSearch: 74 23:56:36 -99.745156 0.000098 LBFGSLineSearch: 75 23:56:39 -99.745156 0.000098 LBFGSLineSearch: 76 23:56:40 -99.745156 0.000098 LBFGSLineSearch: 77 23:56:42 -99.745156 0.000098 LBFGSLineSearch: 78 23:56:45 -99.745156 0.000098 LBFGSLineSearch: 79 23:56:49 -99.745156 0.000098 LBFGSLineSearch: 80 23:56:50 -99.745156 0.000098 LBFGSLineSearch: 81 23:56:54 -99.745156 0.000098 LBFGSLineSearch: 82 23:56:58 -99.745156 0.000098 LBFGSLineSearch: 83 23:57:00 -99.745156 0.000098 LBFGSLineSearch: 84 23:57:04 -99.745156 0.000098 LBFGSLineSearch: 85 23:57:07 -99.745156 0.000098 LBFGSLineSearch: 86 23:57:09 -99.745156 0.000098 LBFGSLineSearch: 87 23:57:11 -99.745156 0.000098 LBFGSLineSearch: 88 23:57:14 -99.745156 0.000098 LBFGSLineSearch: 89 23:57:16 -99.745156 0.000098 LBFGSLineSearch: 90 23:57:20 -99.745156 0.000098 LBFGSLineSearch: 91 23:57:23 -99.745156 0.000098 LBFGSLineSearch: 92 23:57:25 -99.745156 0.000098 LBFGSLineSearch: 93 23:57:25 -99.745156 0.000098 LBFGSLineSearch: 94 23:57:26 -99.745156 0.000098 LBFGSLineSearch: 95 23:57:26 -99.745156 0.000098 LBFGSLineSearch: 96 23:57:27 -99.745156 0.000098 LBFGSLineSearch: 97 23:57:27 -99.745156 0.000098 LBFGSLineSearch: 98 23:57:27 -99.745156 0.000098 LBFGSLineSearch: 99 23:57:27 -99.745156 0.000098 LBFGSLineSearch: 100 23:57:28 -99.745156 0.000098 LBFGSLineSearch: 101 23:57:28 -99.745156 0.000098 LBFGSLineSearch: 102 23:57:28 -99.745156 0.000098 LBFGSLineSearch: 103 23:57:28 -99.745156 0.000098 LBFGSLineSearch: 104 23:57:29 -99.745156 0.000098 LBFGSLineSearch: 105 23:57:31 -99.745156 0.000098 LBFGSLineSearch: 106 23:57:35 -99.745156 0.000098 LBFGSLineSearch: 107 23:57:39 -99.745156 0.000098 LBFGSLineSearch: 108 23:57:44 -99.745156 0.000098 LBFGSLineSearch: 109 23:57:50 -99.745156 0.000098 LBFGSLineSearch: 110 23:57:54 -99.745156 0.000098 LBFGSLineSearch: 111 23:57:58 -99.745156 0.000098 LBFGSLineSearch: 112 23:58:00 -99.745156 0.000098 LBFGSLineSearch: 113 23:58:03 -99.745156 0.000098 LBFGSLineSearch: 114 23:58:07 -99.745156 0.000098 LBFGSLineSearch: 115 23:58:12 -99.745156 0.000098 LBFGSLineSearch: 116 23:58:17 -99.745156 0.000098 LBFGSLineSearch: 117 23:58:23 -99.745156 0.000098 LBFGSLineSearch: 118 23:58:33 -99.745156 0.000098 LBFGSLineSearch: 119 23:58:41 -99.745156 0.000097 LBFGSLineSearch: 120 23:58:46 -99.745156 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0.000097 LBFGSLineSearch: 141 00:00:11 -99.745156 0.000097 LBFGSLineSearch: 142 00:00:13 -99.745156 0.000097 LBFGSLineSearch: 143 00:00:17 -99.745156 0.000097 LBFGSLineSearch: 144 00:00:19 -99.745156 0.000097 LBFGSLineSearch: 145 00:00:22 -99.745156 0.000097 LBFGSLineSearch: 146 00:00:25 -99.745156 0.000097 LBFGSLineSearch: 147 00:00:30 -99.745156 0.000097 LBFGSLineSearch: 148 00:00:34 -99.745156 0.000097 LBFGSLineSearch: 149 00:00:38 -99.745156 0.000097 LBFGSLineSearch: 150 00:00:40 -99.745156 0.000097 LBFGSLineSearch: 151 00:00:43 -99.745156 0.000097 LBFGSLineSearch: 152 00:00:44 -99.745156 0.000097 LBFGSLineSearch: 153 00:00:45 -99.745156 0.000097 LBFGSLineSearch: 154 00:00:46 -99.745156 0.000097 LBFGSLineSearch: 155 00:00:50 -99.745156 0.000097 LBFGSLineSearch: 156 00:00:54 -99.745156 0.000097 LBFGSLineSearch: 157 00:00:57 -99.745156 0.000097 LBFGSLineSearch: 158 00:01:00 -99.745156 0.000097 LBFGSLineSearch: 159 00:01:02 -99.745156 0.000097 LBFGSLineSearch: 160 00:01:06 -99.745156 0.000097 LBFGSLineSearch: 161 00:01:09 -99.745156 0.000097 LBFGSLineSearch: 162 00:01:10 -99.745156 0.000097 LBFGSLineSearch: 163 00:01:14 -99.745156 0.000097 LBFGSLineSearch: 164 00:01:15 -99.745156 0.000097 LBFGSLineSearch: 165 00:01:24 -99.745156 0.000097 LBFGSLineSearch: 166 00:01:27 -99.745156 0.000097 LBFGSLineSearch: 167 00:01:30 -99.745156 0.000097 LBFGSLineSearch: 168 00:01:32 -99.745156 0.000097 LBFGSLineSearch: 169 00:01:36 -99.745156 0.000097 LBFGSLineSearch: 170 00:01:38 -99.745156 0.000097 LBFGSLineSearch: 171 00:01:39 -99.745156 0.000097 LBFGSLineSearch: 172 00:01:41 -99.745156 0.000097 LBFGSLineSearch: 173 00:01:47 -99.745156 0.000097 LBFGSLineSearch: 174 00:01:50 -99.745156 0.000097 LBFGSLineSearch: 175 00:01:53 -99.745156 0.000097 LBFGSLineSearch: 176 00:01:56 -99.745156 0.000097 LBFGSLineSearch: 177 00:02:00 -99.745156 0.000097 LBFGSLineSearch: 178 00:02:08 -99.745156 0.000097 LBFGSLineSearch: 179 00:02:12 -99.745156 0.000097 LBFGSLineSearch: 180 00:02:14 -99.745156 0.000097 LBFGSLineSearch: 181 00:02:15 -99.745156 0.000097 LBFGSLineSearch: 182 00:02:18 -99.745156 0.000097 LBFGSLineSearch: 183 00:02:19 -99.745156 0.000097 LBFGSLineSearch: 184 00:02:20 -99.745156 0.000097 LBFGSLineSearch: 185 00:02:21 -99.745156 0.000097 LBFGSLineSearch: 186 00:02:22 -99.745156 0.000097 LBFGSLineSearch: 187 00:02:23 -99.745156 0.000097 LBFGSLineSearch: 188 00:02:24 -99.745156 0.000097 LBFGSLineSearch: 189 00:02:25 -99.745156 0.000097 LBFGSLineSearch: 190 00:02:27 -99.745156 0.000097 LBFGSLineSearch: 191 00:02:30 -99.745156 0.000097 LBFGSLineSearch: 192 00:02:31 -99.745156 0.000097 LBFGSLineSearch: 193 00:02:33 -99.745156 0.000097 LBFGSLineSearch: 194 00:02:34 -99.745156 0.000097 LBFGSLineSearch: 195 00:02:36 -99.745156 0.000097 LBFGSLineSearch: 196 00:02:38 -99.745156 0.000097 LBFGSLineSearch: 197 00:02:40 -99.745156 0.000097 LBFGSLineSearch: 198 00:02:41 -99.745156 0.000097 LBFGSLineSearch: 199 00:02:42 -99.745156 0.000097 LBFGSLineSearch: 200 00:02:43 -99.745156 0.000097 Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 4.25495216e-22 -1.08182370e-05 -4.16357041e-05] [ 9.36886808e-06 5.40911851e-06 -4.16357041e-05] [-9.36886808e-06 5.40911851e-06 -4.16357041e-05] [-1.97874233e-24 1.08182370e-05 -4.16357041e-05] [-9.36886808e-06 -5.40911851e-06 -4.16357041e-05] [ 9.36886808e-06 -5.40911851e-06 -4.16357041e-05] [-4.18883819e-46 -9.94697673e-27 -9.75194724e-05] [-4.18883819e-46 -9.94697673e-27 -9.75194724e-05] [-1.26258860e-21 -5.37899221e-05 6.17688845e-05] [ 4.65834390e-05 2.68949610e-05 6.17688845e-05] [-4.65834390e-05 2.68949610e-05 6.17688845e-05] [-2.12554319e-21 5.37899221e-05 6.17688845e-05] [-4.65834390e-05 -2.68949610e-05 6.17688845e-05] [ 4.65834390e-05 -2.68949610e-05 6.17688845e-05] [-1.42520252e-21 -2.84314808e-05 1.23733104e-05] [ 2.46223847e-05 1.42157404e-05 1.23733104e-05] [-2.46223847e-05 1.42157404e-05 1.23733104e-05] [ 2.58024315e-23 2.84314808e-05 1.23733104e-05] [-2.46223847e-05 -1.42157404e-05 1.23733104e-05] [ 2.46223847e-05 -1.42157404e-05 1.23733104e-05]] Final stress: [-8.82715636e-03 -8.82715636e-03 -8.82761158e-03 6.29336858e-25 1.53577877e-41 5.07774474e-19] Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:03:01 -99.563614 0.009074 LBFGSLineSearch: 1 00:03:02 -99.563659 0.003180 LBFGSLineSearch: 2 00:03:03 -99.563663 0.003308 LBFGSLineSearch: 3 00:03:03 -99.563665 0.002810 LBFGSLineSearch: 4 00:03:03 -99.563665 0.001766 LBFGSLineSearch: 5 00:03:04 -99.563666 0.000980 LBFGSLineSearch: 6 00:03:04 -99.563666 0.000778 LBFGSLineSearch: 7 00:03:05 -99.563666 0.000773 LBFGSLineSearch: 8 00:03:06 -99.563666 0.000814 LBFGSLineSearch: 9 00:03:09 -99.563666 0.000837 LBFGSLineSearch: 10 00:03:11 -99.563666 0.000683 LBFGSLineSearch: 11 00:03:11 -99.563666 0.000233 LBFGSLineSearch: 12 00:03:12 -99.563666 0.000138 LBFGSLineSearch: 13 00:03:13 -99.563666 0.000078 LBFGSLineSearch: 14 00:03:14 -99.563666 0.000021 LBFGSLineSearch: 15 00:03:14 -99.563666 0.000012 LBFGSLineSearch: 16 00:03:15 -99.563666 0.000001 Minimization converged after 16 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:03:31 -99.360011 0.010183 LBFGSLineSearch: 1 00:03:32 -99.360067 0.003051 LBFGSLineSearch: 2 00:03:32 -99.360073 0.003301 LBFGSLineSearch: 3 00:03:33 -99.360074 0.002879 LBFGSLineSearch: 4 00:03:34 -99.360075 0.001780 LBFGSLineSearch: 5 00:03:34 -99.360076 0.001090 LBFGSLineSearch: 6 00:03:35 -99.360076 0.000861 LBFGSLineSearch: 7 00:03:35 -99.360076 0.000856 LBFGSLineSearch: 8 00:03:35 -99.360076 0.000905 LBFGSLineSearch: 9 00:03:36 -99.360076 0.000934 LBFGSLineSearch: 10 00:03:37 -99.360076 0.000727 LBFGSLineSearch: 11 00:03:38 -99.360076 0.000480 LBFGSLineSearch: 12 00:03:38 -99.360077 0.000157 LBFGSLineSearch: 13 00:03:40 -99.360077 0.000107 LBFGSLineSearch: 14 00:03:40 -99.360077 0.000052 LBFGSLineSearch: 15 00:03:41 -99.360077 0.000028 LBFGSLineSearch: 16 00:03:42 -99.360077 0.000002 Minimization converged after 16 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:04:03 -99.131628 0.011423 LBFGSLineSearch: 1 00:04:03 -99.131700 0.003412 LBFGSLineSearch: 2 00:04:04 -99.131707 0.003687 LBFGSLineSearch: 3 00:04:04 -99.131708 0.003216 LBFGSLineSearch: 4 00:04:04 -99.131710 0.001993 LBFGSLineSearch: 5 00:04:05 -99.131710 0.001220 LBFGSLineSearch: 6 00:04:05 -99.131710 0.000965 LBFGSLineSearch: 7 00:04:05 -99.131710 0.000960 LBFGSLineSearch: 8 00:04:05 -99.131710 0.001014 LBFGSLineSearch: 9 00:04:06 -99.131711 0.001047 LBFGSLineSearch: 10 00:04:06 -99.131711 0.000746 LBFGSLineSearch: 11 00:04:06 -99.131711 0.000758 LBFGSLineSearch: 12 00:04:06 -99.131711 0.000313 LBFGSLineSearch: 13 00:04:07 -99.131711 0.000109 LBFGSLineSearch: 14 00:04:07 -99.131711 0.000051 LBFGSLineSearch: 15 00:04:07 -99.131711 0.000029 LBFGSLineSearch: 16 00:04:07 -99.131711 0.000008 Minimization converged after 16 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:04:19 -98.875473 0.012813 LBFGSLineSearch: 1 00:04:19 -98.875562 0.003788 LBFGSLineSearch: 2 00:04:20 -98.875571 0.004172 LBFGSLineSearch: 3 00:04:20 -98.875573 0.003619 LBFGSLineSearch: 4 00:04:21 -98.875574 0.002216 LBFGSLineSearch: 5 00:04:22 -98.875575 0.001367 LBFGSLineSearch: 6 00:04:23 -98.875575 0.001083 LBFGSLineSearch: 7 00:04:24 -98.875575 0.001076 LBFGSLineSearch: 8 00:04:25 -98.875575 0.001136 LBFGSLineSearch: 9 00:04:25 -98.875576 0.001171 LBFGSLineSearch: 10 00:04:26 -98.875576 0.000833 LBFGSLineSearch: 11 00:04:27 -98.875576 0.000852 LBFGSLineSearch: 12 00:04:28 -98.875576 0.000358 LBFGSLineSearch: 13 00:04:28 -98.875576 0.000123 LBFGSLineSearch: 14 00:04:28 -98.875576 0.000134 LBFGSLineSearch: 15 00:04:29 -98.875576 0.000034 LBFGSLineSearch: 16 00:04:31 -98.875576 0.000019 LBFGSLineSearch: 17 00:04:36 -98.875576 0.000002 Minimization converged after 17 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:04:49 -98.588191 0.014370 LBFGSLineSearch: 1 00:04:50 -98.588304 0.004285 LBFGSLineSearch: 2 00:04:51 -98.588314 0.004629 LBFGSLineSearch: 3 00:04:52 -98.588317 0.004025 LBFGSLineSearch: 4 00:04:52 -98.588319 0.002489 LBFGSLineSearch: 5 00:04:54 -98.588319 0.001530 LBFGSLineSearch: 6 00:04:57 -98.588320 0.001213 LBFGSLineSearch: 7 00:04:59 -98.588320 0.001205 LBFGSLineSearch: 8 00:04:59 -98.588320 0.001273 LBFGSLineSearch: 9 00:05:01 -98.588320 0.001313 LBFGSLineSearch: 10 00:05:02 -98.588321 0.000932 LBFGSLineSearch: 11 00:05:04 -98.588321 0.000954 LBFGSLineSearch: 12 00:05:05 -98.588321 0.000402 LBFGSLineSearch: 13 00:05:06 -98.588321 0.000139 LBFGSLineSearch: 14 00:05:07 -98.588321 0.000141 LBFGSLineSearch: 15 00:05:08 -98.588321 0.000042 LBFGSLineSearch: 16 00:05:09 -98.588321 0.000019 LBFGSLineSearch: 17 00:05:12 -98.588321 0.000002 Minimization converged after 17 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:05:30 -98.266034 0.016115 LBFGSLineSearch: 1 00:05:30 -98.266175 0.004808 LBFGSLineSearch: 2 00:05:30 -98.266188 0.005178 LBFGSLineSearch: 3 00:05:30 -98.266192 0.004495 LBFGSLineSearch: 4 00:05:30 -98.266194 0.002781 LBFGSLineSearch: 5 00:05:31 -98.266195 0.001712 LBFGSLineSearch: 6 00:05:31 -98.266195 0.001359 LBFGSLineSearch: 7 00:05:31 -98.266195 0.001351 LBFGSLineSearch: 8 00:05:31 -98.266196 0.001426 LBFGSLineSearch: 9 00:05:31 -98.266196 0.001469 LBFGSLineSearch: 10 00:05:31 -98.266196 0.001041 LBFGSLineSearch: 11 00:05:32 -98.266197 0.001069 LBFGSLineSearch: 12 00:05:32 -98.266197 0.000454 LBFGSLineSearch: 13 00:05:32 -98.266197 0.000155 LBFGSLineSearch: 14 00:05:32 -98.266197 0.000149 LBFGSLineSearch: 15 00:05:33 -98.266197 0.000050 LBFGSLineSearch: 16 00:05:33 -98.266197 0.000014 LBFGSLineSearch: 17 00:05:34 -98.266197 0.000003 Minimization converged after 17 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:05:50 -97.904808 0.018070 LBFGSLineSearch: 1 00:05:53 -97.904985 0.005397 LBFGSLineSearch: 2 00:05:58 -97.905001 0.005787 LBFGSLineSearch: 3 00:06:00 -97.905005 0.005017 LBFGSLineSearch: 4 00:06:02 -97.905008 0.003106 LBFGSLineSearch: 5 00:06:05 -97.905009 0.001915 LBFGSLineSearch: 6 00:06:06 -97.905010 0.001523 LBFGSLineSearch: 7 00:06:09 -97.905010 0.001513 LBFGSLineSearch: 8 00:06:12 -97.905010 0.001596 LBFGSLineSearch: 9 00:06:15 -97.905010 0.001644 LBFGSLineSearch: 10 00:06:19 -97.905011 0.001162 LBFGSLineSearch: 11 00:06:23 -97.905012 0.001196 LBFGSLineSearch: 12 00:06:26 -97.905012 0.000513 LBFGSLineSearch: 13 00:06:28 -97.905012 0.000174 LBFGSLineSearch: 14 00:06:30 -97.905012 0.000158 LBFGSLineSearch: 15 00:06:30 -97.905012 0.000057 LBFGSLineSearch: 16 00:06:31 -97.905012 0.000015 LBFGSLineSearch: 17 00:06:33 -97.905012 0.000002 Minimization converged after 17 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:06:48 -97.499824 0.020259 LBFGSLineSearch: 1 00:06:50 -97.500046 0.006060 LBFGSLineSearch: 2 00:06:51 -97.500066 0.006462 LBFGSLineSearch: 3 00:06:51 -97.500071 0.005591 LBFGSLineSearch: 4 00:06:53 -97.500075 0.003463 LBFGSLineSearch: 5 00:06:55 -97.500076 0.002141 LBFGSLineSearch: 6 00:06:57 -97.500077 0.001706 LBFGSLineSearch: 7 00:06:59 -97.500077 0.001694 LBFGSLineSearch: 8 00:07:01 -97.500077 0.001787 LBFGSLineSearch: 9 00:07:03 -97.500078 0.001839 LBFGSLineSearch: 10 00:07:07 -97.500079 0.001297 LBFGSLineSearch: 11 00:07:10 -97.500079 0.001336 LBFGSLineSearch: 12 00:07:12 -97.500080 0.000579 LBFGSLineSearch: 13 00:07:14 -97.500080 0.000195 LBFGSLineSearch: 14 00:07:15 -97.500080 0.000169 LBFGSLineSearch: 15 00:07:18 -97.500080 0.000065 LBFGSLineSearch: 16 00:07:19 -97.500080 0.000017 LBFGSLineSearch: 17 00:07:21 -97.500080 0.000003 Minimization converged after 17 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:07:35 -97.045845 0.022712 LBFGSLineSearch: 1 00:07:41 -97.046123 0.006782 LBFGSLineSearch: 2 00:07:44 -97.046147 0.007230 LBFGSLineSearch: 3 00:07:46 -97.046154 0.006238 LBFGSLineSearch: 4 00:07:48 -97.046158 0.003857 LBFGSLineSearch: 5 00:07:49 -97.046160 0.002393 LBFGSLineSearch: 6 00:07:50 -97.046161 0.001910 LBFGSLineSearch: 7 00:07:51 -97.046161 0.001897 LBFGSLineSearch: 8 00:07:52 -97.046162 0.002000 LBFGSLineSearch: 9 00:07:54 -97.046162 0.002055 LBFGSLineSearch: 10 00:07:56 -97.046163 0.001445 LBFGSLineSearch: 11 00:07:59 -97.046164 0.001491 LBFGSLineSearch: 12 00:08:02 -97.046164 0.000654 LBFGSLineSearch: 13 00:08:05 -97.046165 0.000218 LBFGSLineSearch: 14 00:08:07 -97.046165 0.000181 LBFGSLineSearch: 15 00:08:11 -97.046165 0.000075 LBFGSLineSearch: 16 00:08:15 -97.046165 0.000024 LBFGSLineSearch: 17 00:08:18 -97.046165 0.000004 Minimization converged after 17 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:08:37 -96.537020 0.025458 LBFGSLineSearch: 1 00:08:40 -96.537369 0.007605 LBFGSLineSearch: 2 00:08:42 -96.537398 0.008074 LBFGSLineSearch: 3 00:08:44 -96.537406 0.006947 LBFGSLineSearch: 4 00:08:47 -96.537411 0.004296 LBFGSLineSearch: 5 00:08:48 -96.537413 0.002672 LBFGSLineSearch: 6 00:08:48 -96.537415 0.002138 LBFGSLineSearch: 7 00:08:48 -96.537415 0.002124 LBFGSLineSearch: 8 00:08:49 -96.537416 0.002237 LBFGSLineSearch: 9 00:08:49 -96.537416 0.002297 LBFGSLineSearch: 10 00:08:49 -96.537417 0.001609 LBFGSLineSearch: 11 00:08:50 -96.537419 0.001660 LBFGSLineSearch: 12 00:08:50 -96.537419 0.000737 LBFGSLineSearch: 13 00:08:50 -96.537419 0.000244 LBFGSLineSearch: 14 00:08:50 -96.537419 0.000196 LBFGSLineSearch: 15 00:08:51 -96.537419 0.000100 LBFGSLineSearch: 16 00:08:51 -96.537419 0.000039 LBFGSLineSearch: 17 00:08:51 -96.537419 0.000005 Minimization converged after 17 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:09:08 -95.966819 0.028533 LBFGSLineSearch: 1 00:09:10 -95.967255 0.008587 LBFGSLineSearch: 2 00:09:11 -95.967291 0.009000 LBFGSLineSearch: 3 00:09:14 -95.967302 0.007729 LBFGSLineSearch: 4 00:09:18 -95.967307 0.004799 LBFGSLineSearch: 5 00:09:20 -95.967310 0.002980 LBFGSLineSearch: 6 00:09:22 -95.967312 0.002393 LBFGSLineSearch: 7 00:09:23 -95.967313 0.002378 LBFGSLineSearch: 8 00:09:23 -95.967313 0.002503 LBFGSLineSearch: 9 00:09:25 -95.967314 0.002566 LBFGSLineSearch: 10 00:09:26 -95.967315 0.001792 LBFGSLineSearch: 11 00:09:27 -95.967317 0.001846 LBFGSLineSearch: 12 00:09:28 -95.967317 0.000829 LBFGSLineSearch: 13 00:09:29 -95.967317 0.000272 LBFGSLineSearch: 14 00:09:30 -95.967317 0.000212 LBFGSLineSearch: 15 00:09:32 -95.967317 0.000101 LBFGSLineSearch: 16 00:09:34 -95.967317 0.000035 LBFGSLineSearch: 17 00:09:37 -95.967317 0.000005 Minimization converged after 17 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:09:51 -95.327958 0.031970 LBFGSLineSearch: 1 00:09:52 -95.328503 0.009613 LBFGSLineSearch: 2 00:09:52 -95.328547 0.010038 LBFGSLineSearch: 3 00:09:55 -95.328560 0.008586 LBFGSLineSearch: 4 00:09:56 -95.328567 0.005326 LBFGSLineSearch: 5 00:09:59 -95.328570 0.003322 LBFGSLineSearch: 6 00:10:02 -95.328572 0.002677 LBFGSLineSearch: 7 00:10:03 -95.328573 0.002661 LBFGSLineSearch: 8 00:10:05 -95.328574 0.002798 LBFGSLineSearch: 9 00:10:08 -95.328575 0.002863 LBFGSLineSearch: 10 00:10:11 -95.328577 0.001991 LBFGSLineSearch: 11 00:10:12 -95.328579 0.002041 LBFGSLineSearch: 12 00:10:13 -95.328579 0.000930 LBFGSLineSearch: 13 00:10:15 -95.328579 0.000304 LBFGSLineSearch: 14 00:10:19 -95.328579 0.000232 LBFGSLineSearch: 15 00:10:21 -95.328579 0.000098 LBFGSLineSearch: 16 00:10:26 -95.328579 0.000045 LBFGSLineSearch: 17 00:10:28 -95.328579 0.000006 Minimization converged after 17 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:10:47 -94.612315 0.035816 LBFGSLineSearch: 1 00:10:50 -94.612997 0.010738 LBFGSLineSearch: 2 00:10:54 -94.613049 0.011195 LBFGSLineSearch: 3 00:10:55 -94.613066 0.009533 LBFGSLineSearch: 4 00:10:56 -94.613074 0.005910 LBFGSLineSearch: 5 00:10:56 -94.613078 0.003701 LBFGSLineSearch: 6 00:10:57 -94.613081 0.002994 LBFGSLineSearch: 7 00:10:57 -94.613082 0.002976 LBFGSLineSearch: 8 00:10:58 -94.613083 0.003126 LBFGSLineSearch: 9 00:11:01 -94.613084 0.003193 LBFGSLineSearch: 10 00:11:06 -94.613087 0.002210 LBFGSLineSearch: 11 00:11:12 -94.613089 0.002250 LBFGSLineSearch: 12 00:11:17 -94.613090 0.001042 LBFGSLineSearch: 13 00:11:19 -94.613090 0.000338 LBFGSLineSearch: 14 00:11:21 -94.613090 0.000300 LBFGSLineSearch: 15 00:11:23 -94.613090 0.000118 LBFGSLineSearch: 16 00:11:27 -94.613090 0.000048 LBFGSLineSearch: 17 00:11:30 -94.613090 0.000004 Minimization converged after 17 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:11:43 -93.810846 0.040114 LBFGSLineSearch: 1 00:11:44 -93.811696 0.012026 LBFGSLineSearch: 2 00:11:45 -93.811759 0.012458 LBFGSLineSearch: 3 00:11:46 -93.811780 0.010554 LBFGSLineSearch: 4 00:11:48 -93.811790 0.006541 LBFGSLineSearch: 5 00:11:50 -93.811795 0.004116 LBFGSLineSearch: 6 00:11:51 -93.811798 0.003347 LBFGSLineSearch: 7 00:11:53 -93.811800 0.003328 LBFGSLineSearch: 8 00:11:56 -93.811801 0.003491 LBFGSLineSearch: 9 00:11:59 -93.811802 0.003556 LBFGSLineSearch: 10 00:12:00 -93.811805 0.002449 LBFGSLineSearch: 11 00:12:00 -93.811808 0.002464 LBFGSLineSearch: 12 00:12:01 -93.811809 0.001160 LBFGSLineSearch: 13 00:12:01 -93.811809 0.000377 LBFGSLineSearch: 14 00:12:02 -93.811809 0.000334 LBFGSLineSearch: 15 00:12:03 -93.811809 0.000120 LBFGSLineSearch: 16 00:12:04 -93.811809 0.000044 LBFGSLineSearch: 17 00:12:06 -93.811809 0.000004 Minimization converged after 17 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:12:19 -92.913478 0.044918 LBFGSLineSearch: 1 00:12:20 -92.914538 0.013479 LBFGSLineSearch: 2 00:12:21 -92.914614 0.013855 LBFGSLineSearch: 3 00:12:24 -92.914640 0.011668 LBFGSLineSearch: 4 00:12:27 -92.914652 0.007238 LBFGSLineSearch: 5 00:12:30 -92.914658 0.004571 LBFGSLineSearch: 6 00:12:32 -92.914662 0.003740 LBFGSLineSearch: 7 00:12:34 -92.914664 0.003722 LBFGSLineSearch: 8 00:12:36 -92.914665 0.003899 LBFGSLineSearch: 9 00:12:37 -92.914667 0.003957 LBFGSLineSearch: 10 00:12:41 -92.914671 0.002711 LBFGSLineSearch: 11 00:12:44 -92.914674 0.002682 LBFGSLineSearch: 12 00:12:45 -92.914675 0.001285 LBFGSLineSearch: 13 00:12:45 -92.914675 0.000419 LBFGSLineSearch: 14 00:12:46 -92.914675 0.000370 LBFGSLineSearch: 15 00:12:46 -92.914675 0.000124 LBFGSLineSearch: 16 00:12:48 -92.914675 0.000027 LBFGSLineSearch: 17 00:12:49 -92.914675 0.000004 Minimization converged after 17 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:13:36 -91.909014 0.050284 LBFGSLineSearch: 1 00:13:37 -91.910333 0.015101 LBFGSLineSearch: 2 00:13:37 -91.910423 0.015386 LBFGSLineSearch: 3 00:13:37 -91.910455 0.012865 LBFGSLineSearch: 4 00:13:38 -91.910470 0.007989 LBFGSLineSearch: 5 00:13:38 -91.910477 0.005067 LBFGSLineSearch: 6 00:13:38 -91.910482 0.004177 LBFGSLineSearch: 7 00:13:39 -91.910484 0.004162 LBFGSLineSearch: 8 00:13:39 -91.910486 0.004352 LBFGSLineSearch: 9 00:13:40 -91.910488 0.004397 LBFGSLineSearch: 10 00:13:40 -91.910493 0.002995 LBFGSLineSearch: 11 00:13:41 -91.910497 0.002922 LBFGSLineSearch: 12 00:13:42 -91.910498 0.001413 LBFGSLineSearch: 13 00:13:43 -91.910499 0.000464 LBFGSLineSearch: 14 00:13:44 -91.910499 0.000409 LBFGSLineSearch: 15 00:13:47 -91.910499 0.000129 LBFGSLineSearch: 16 00:13:51 -91.910499 0.000027 LBFGSLineSearch: 17 00:13:58 -91.910499 0.000005 Minimization converged after 17 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:14:15 -90.785006 0.056275 LBFGSLineSearch: 1 00:14:16 -90.786646 0.016891 LBFGSLineSearch: 2 00:14:16 -90.786752 0.017109 LBFGSLineSearch: 3 00:14:17 -90.786792 0.014166 LBFGSLineSearch: 4 00:14:17 -90.786809 0.008786 LBFGSLineSearch: 5 00:14:18 -90.786819 0.005605 LBFGSLineSearch: 6 00:14:18 -90.786824 0.004663 LBFGSLineSearch: 7 00:14:18 -90.786827 0.004654 LBFGSLineSearch: 8 00:14:18 -90.786829 0.004855 LBFGSLineSearch: 9 00:14:19 -90.786832 0.004876 LBFGSLineSearch: 10 00:14:19 -90.786838 0.003299 LBFGSLineSearch: 11 00:14:20 -90.786843 0.003174 LBFGSLineSearch: 12 00:14:20 -90.786845 0.001541 LBFGSLineSearch: 13 00:14:21 -90.786845 0.000513 LBFGSLineSearch: 14 00:14:21 -90.786845 0.000451 LBFGSLineSearch: 15 00:14:21 -90.786845 0.000136 LBFGSLineSearch: 16 00:14:22 -90.786845 0.000050 LBFGSLineSearch: 17 00:14:22 -90.786845 0.000005 Minimization converged after 17 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:14:37 -89.527639 0.062962 LBFGSLineSearch: 1 00:14:38 -89.529674 0.018933 LBFGSLineSearch: 2 00:14:38 -89.529799 0.018971 LBFGSLineSearch: 3 00:14:39 -89.529849 0.015534 LBFGSLineSearch: 4 00:14:42 -89.529869 0.009646 LBFGSLineSearch: 5 00:14:43 -89.529880 0.006182 LBFGSLineSearch: 6 00:14:44 -89.529887 0.005204 LBFGSLineSearch: 7 00:14:45 -89.529891 0.005206 LBFGSLineSearch: 8 00:14:46 -89.529893 0.005417 LBFGSLineSearch: 9 00:14:48 -89.529896 0.005395 LBFGSLineSearch: 10 00:14:50 -89.529905 0.003625 LBFGSLineSearch: 11 00:14:52 -89.529910 0.003415 LBFGSLineSearch: 12 00:14:52 -89.529912 0.001659 LBFGSLineSearch: 13 00:14:53 -89.529913 0.000566 LBFGSLineSearch: 14 00:14:54 -89.529913 0.000498 LBFGSLineSearch: 15 00:14:54 -89.529913 0.000145 LBFGSLineSearch: 16 00:14:54 -89.529913 0.000061 LBFGSLineSearch: 17 00:14:55 -89.529913 0.000005 Minimization converged after 17 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:15:10 -88.121589 0.070418 LBFGSLineSearch: 1 00:15:11 -88.124111 0.021210 LBFGSLineSearch: 2 00:15:12 -88.124257 0.021010 LBFGSLineSearch: 3 00:15:13 -88.124319 0.016963 LBFGSLineSearch: 4 00:15:14 -88.124342 0.010546 LBFGSLineSearch: 5 00:15:14 -88.124356 0.006796 LBFGSLineSearch: 6 00:15:14 -88.124364 0.005808 LBFGSLineSearch: 7 00:15:14 -88.124368 0.005828 LBFGSLineSearch: 8 00:15:14 -88.124371 0.006041 LBFGSLineSearch: 9 00:15:15 -88.124375 0.005947 LBFGSLineSearch: 10 00:15:16 -88.124386 0.003967 LBFGSLineSearch: 11 00:15:18 -88.124393 0.003626 LBFGSLineSearch: 12 00:15:20 -88.124395 0.001757 LBFGSLineSearch: 13 00:15:22 -88.124395 0.000621 LBFGSLineSearch: 14 00:15:25 -88.124395 0.000548 LBFGSLineSearch: 15 00:15:27 -88.124395 0.000181 LBFGSLineSearch: 16 00:15:30 -88.124395 0.000070 LBFGSLineSearch: 17 00:15:31 -88.124395 0.000005 Minimization converged after 17 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:15:48 -86.549882 0.078727 LBFGSLineSearch: 1 00:15:50 -86.553002 0.023748 LBFGSLineSearch: 2 00:15:51 -86.553170 0.023238 LBFGSLineSearch: 3 00:15:51 -86.553247 0.018426 LBFGSLineSearch: 4 00:15:51 -86.553273 0.011471 LBFGSLineSearch: 5 00:15:52 -86.553291 0.007446 LBFGSLineSearch: 6 00:15:52 -86.553300 0.006486 LBFGSLineSearch: 7 00:15:52 -86.553306 0.006532 LBFGSLineSearch: 8 00:15:54 -86.553310 0.006910 LBFGSLineSearch: 9 00:15:55 -86.553319 0.005497 LBFGSLineSearch: 10 00:15:56 -86.553333 0.005743 LBFGSLineSearch: 11 00:15:57 -86.553337 0.002361 LBFGSLineSearch: 12 00:15:58 -86.553338 0.000854 LBFGSLineSearch: 13 00:16:00 -86.553339 0.000768 LBFGSLineSearch: 14 00:16:01 -86.553339 0.000303 LBFGSLineSearch: 15 00:16:02 -86.553339 0.000079 LBFGSLineSearch: 16 00:16:03 -86.553339 0.000017 LBFGSLineSearch: 17 00:16:03 -86.553339 0.000003 Minimization converged after 17 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:16:22 -84.793736 0.087980 LBFGSLineSearch: 1 00:16:23 -84.797586 0.026578 LBFGSLineSearch: 2 00:16:23 -84.797780 0.025653 LBFGSLineSearch: 3 00:16:23 -84.797875 0.019874 LBFGSLineSearch: 4 00:16:24 -84.797904 0.012394 LBFGSLineSearch: 5 00:16:24 -84.797926 0.008132 LBFGSLineSearch: 6 00:16:24 -84.797937 0.007256 LBFGSLineSearch: 7 00:16:25 -84.797943 0.007333 LBFGSLineSearch: 8 00:16:25 -84.797949 0.007653 LBFGSLineSearch: 9 00:16:25 -84.797960 0.005862 LBFGSLineSearch: 10 00:16:26 -84.797976 0.006242 LBFGSLineSearch: 11 00:16:27 -84.797982 0.002683 LBFGSLineSearch: 12 00:16:27 -84.797983 0.000943 LBFGSLineSearch: 13 00:16:29 -84.797983 0.000837 LBFGSLineSearch: 14 00:16:29 -84.797983 0.000357 LBFGSLineSearch: 15 00:16:29 -84.797983 0.000162 LBFGSLineSearch: 16 00:16:30 -84.797983 0.000040 LBFGSLineSearch: 17 00:16:30 -84.797983 0.000004 Minimization converged after 17 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:16:43 -82.832390 0.098280 LBFGSLineSearch: 1 00:16:45 -82.837131 0.029708 LBFGSLineSearch: 2 00:16:46 -82.837352 0.028308 LBFGSLineSearch: 3 00:16:48 -82.837471 0.021259 LBFGSLineSearch: 4 00:16:49 -82.837513 0.011197 LBFGSLineSearch: 5 00:16:50 -82.837541 0.008331 LBFGSLineSearch: 6 00:16:50 -82.837552 0.010065 LBFGSLineSearch: 7 00:16:51 -82.837561 0.005541 LBFGSLineSearch: 8 00:16:51 -82.837589 0.003158 LBFGSLineSearch: 9 00:16:52 -82.837596 0.002227 LBFGSLineSearch: 10 00:16:52 -82.837598 0.000973 LBFGSLineSearch: 11 00:16:52 -82.837598 0.000824 LBFGSLineSearch: 12 00:16:53 -82.837598 0.000033 LBFGSLineSearch: 13 00:16:54 -82.837598 0.000001 Minimization converged after 13 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:17:09 -80.642930 0.109734 LBFGSLineSearch: 1 00:17:12 -80.648753 0.033200 LBFGSLineSearch: 2 00:17:13 -80.649080 0.031235 LBFGSLineSearch: 3 00:17:14 -80.649173 0.014281 LBFGSLineSearch: 4 00:17:14 -80.649223 0.011170 LBFGSLineSearch: 5 00:17:15 -80.649242 0.009657 LBFGSLineSearch: 6 00:17:16 -80.649276 0.007736 LBFGSLineSearch: 7 00:17:17 -80.649295 0.004675 LBFGSLineSearch: 8 00:17:17 -80.649299 0.002066 LBFGSLineSearch: 9 00:17:18 -80.649299 0.001312 LBFGSLineSearch: 10 00:17:19 -80.649300 0.000880 LBFGSLineSearch: 11 00:17:19 -80.649300 0.000380 LBFGSLineSearch: 12 00:17:19 -80.649300 0.000030 LBFGSLineSearch: 13 00:17:19 -80.649300 0.000001 Minimization converged after 13 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:17:33 -78.200095 0.122460 LBFGSLineSearch: 1 00:17:36 -78.207227 0.037066 LBFGSLineSearch: 2 00:17:37 -78.207618 0.033502 LBFGSLineSearch: 3 00:17:38 -78.207717 0.013903 LBFGSLineSearch: 4 00:17:39 -78.207774 0.012558 LBFGSLineSearch: 5 00:17:41 -78.207796 0.010683 LBFGSLineSearch: 6 00:17:43 -78.207838 0.008502 LBFGSLineSearch: 7 00:17:45 -78.207861 0.004685 LBFGSLineSearch: 8 00:17:48 -78.207865 0.002064 LBFGSLineSearch: 9 00:17:50 -78.207866 0.001467 LBFGSLineSearch: 10 00:17:51 -78.207866 0.001174 LBFGSLineSearch: 11 00:17:51 -78.207867 0.000389 LBFGSLineSearch: 12 00:17:52 -78.207867 0.000100 LBFGSLineSearch: 13 00:17:53 -78.207867 0.000016 LBFGSLineSearch: 14 00:17:53 -78.207867 0.000005 Minimization converged after 14 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:18:08 -75.476075 0.136590 LBFGSLineSearch: 1 00:18:09 -75.484783 0.041302 LBFGSLineSearch: 2 00:18:10 -75.485254 0.035428 LBFGSLineSearch: 3 00:18:11 -75.485359 0.012478 LBFGSLineSearch: 4 00:18:11 -75.485418 0.014344 LBFGSLineSearch: 5 00:18:12 -75.485444 0.011745 LBFGSLineSearch: 6 00:18:13 -75.485496 0.009161 LBFGSLineSearch: 7 00:18:14 -75.485525 0.004205 LBFGSLineSearch: 8 00:18:14 -75.485528 0.001971 LBFGSLineSearch: 9 00:18:15 -75.485529 0.001922 LBFGSLineSearch: 10 00:18:16 -75.485530 0.000050 LBFGSLineSearch: 11 00:18:16 -75.485530 0.000002 Minimization converged after 11 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:18:31 -72.440294 0.152263 LBFGSLineSearch: 1 00:18:31 -72.450891 0.045989 LBFGSLineSearch: 2 00:18:32 -72.451456 0.036898 LBFGSLineSearch: 3 00:18:32 -72.451587 0.012295 LBFGSLineSearch: 4 00:18:33 -72.451634 0.017473 LBFGSLineSearch: 5 00:18:33 -72.451661 0.012622 LBFGSLineSearch: 6 00:18:35 -72.451724 0.009698 LBFGSLineSearch: 7 00:18:40 -72.451761 0.003365 LBFGSLineSearch: 8 00:18:42 -72.451763 0.003009 LBFGSLineSearch: 9 00:18:45 -72.451765 0.000052 LBFGSLineSearch: 10 00:18:48 -72.451765 0.000021 LBFGSLineSearch: 11 00:18:52 -72.451765 0.000000 Minimization converged after 11 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:19:06 -69.059185 0.169629 LBFGSLineSearch: 1 00:19:07 -69.072031 0.050847 LBFGSLineSearch: 2 00:19:08 -69.072698 0.038569 LBFGSLineSearch: 3 00:19:09 -69.072863 0.019316 LBFGSLineSearch: 4 00:19:10 -69.072917 0.011047 LBFGSLineSearch: 5 00:19:10 -69.072935 0.016177 LBFGSLineSearch: 6 00:19:11 -69.073011 0.011018 LBFGSLineSearch: 7 00:19:11 -69.073056 0.002871 LBFGSLineSearch: 8 00:19:12 -69.073059 0.001659 LBFGSLineSearch: 9 00:19:16 -69.073060 0.000215 LBFGSLineSearch: 10 00:19:17 -69.073060 0.000002 Minimization converged after 10 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:19:35 -65.295945 0.188856 LBFGSLineSearch: 1 00:19:36 -65.311470 0.055027 LBFGSLineSearch: 2 00:19:36 -65.312249 0.041585 LBFGSLineSearch: 3 00:19:37 -65.312440 0.021326 LBFGSLineSearch: 4 00:19:37 -65.312505 0.012350 LBFGSLineSearch: 5 00:19:38 -65.312526 0.017921 LBFGSLineSearch: 6 00:19:38 -65.312619 0.012327 LBFGSLineSearch: 7 00:19:39 -65.312671 0.003202 LBFGSLineSearch: 8 00:19:39 -65.312675 0.001824 LBFGSLineSearch: 9 00:19:40 -65.312676 0.000244 LBFGSLineSearch: 10 00:19:41 -65.312676 0.000094 LBFGSLineSearch: 11 00:19:41 -65.312676 0.000020 LBFGSLineSearch: 12 00:19:42 -65.312676 0.000000 Minimization converged after 12 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:19:57 -61.110282 0.210120 LBFGSLineSearch: 1 00:19:58 -61.128989 0.059410 LBFGSLineSearch: 2 00:19:59 -61.129893 0.044615 LBFGSLineSearch: 3 00:19:59 -61.130114 0.023486 LBFGSLineSearch: 4 00:20:00 -61.130189 0.013811 LBFGSLineSearch: 5 00:20:01 -61.130215 0.019832 LBFGSLineSearch: 6 00:20:02 -61.130327 0.013771 LBFGSLineSearch: 7 00:20:02 -61.130387 0.003558 LBFGSLineSearch: 8 00:20:03 -61.130393 0.001963 LBFGSLineSearch: 9 00:20:05 -61.130393 0.000271 LBFGSLineSearch: 10 00:20:09 -61.130394 0.000078 LBFGSLineSearch: 11 00:20:10 -61.130394 0.000032 LBFGSLineSearch: 12 00:20:12 -61.130394 0.000000 Minimization converged after 12 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:20:25 -56.458148 0.233612 LBFGSLineSearch: 1 00:20:26 -56.480618 0.064991 LBFGSLineSearch: 2 00:20:27 -56.481660 0.047585 LBFGSLineSearch: 3 00:20:28 -56.481914 0.025801 LBFGSLineSearch: 4 00:20:28 -56.482002 0.015443 LBFGSLineSearch: 5 00:20:29 -56.482031 0.021916 LBFGSLineSearch: 6 00:20:29 -56.482167 0.015344 LBFGSLineSearch: 7 00:20:30 -56.482236 0.003937 LBFGSLineSearch: 8 00:20:31 -56.482243 0.002062 LBFGSLineSearch: 9 00:20:31 -56.482243 0.000292 LBFGSLineSearch: 10 00:20:32 -56.482244 0.000086 LBFGSLineSearch: 11 00:20:33 -56.482244 0.000022 LBFGSLineSearch: 12 00:20:34 -56.482244 0.000000 Minimization converged after 12 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:20:47 -51.291450 0.259540 LBFGSLineSearch: 1 00:20:49 -51.318357 0.071001 LBFGSLineSearch: 2 00:20:50 -51.319549 0.050392 LBFGSLineSearch: 3 00:20:51 -51.319839 0.028276 LBFGSLineSearch: 4 00:20:52 -51.319940 0.017253 LBFGSLineSearch: 5 00:20:53 -51.319974 0.024173 LBFGSLineSearch: 6 00:20:56 -51.320140 0.016995 LBFGSLineSearch: 7 00:20:56 -51.320215 0.004332 LBFGSLineSearch: 8 00:20:57 -51.320223 0.002111 LBFGSLineSearch: 9 00:20:57 -51.320224 0.000331 LBFGSLineSearch: 10 00:20:58 -51.320224 0.000105 LBFGSLineSearch: 11 00:20:58 -51.320224 0.000007 Minimization converged after 11 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:21:10 -45.557757 0.288123 LBFGSLineSearch: 1 00:21:12 -45.587718 0.077475 LBFGSLineSearch: 2 00:21:13 -45.588961 0.050444 LBFGSLineSearch: 3 00:21:14 -45.589251 0.027549 LBFGSLineSearch: 4 00:21:14 -45.589322 0.019174 LBFGSLineSearch: 5 00:21:14 -45.589357 0.017163 LBFGSLineSearch: 6 00:21:16 -45.589374 0.016791 LBFGSLineSearch: 7 00:21:16 -45.589405 0.015272 LBFGSLineSearch: 8 00:21:17 -45.589499 0.006754 LBFGSLineSearch: 9 00:21:18 -45.589511 0.005079 LBFGSLineSearch: 10 00:21:19 -45.589516 0.003548 LBFGSLineSearch: 11 00:21:19 -45.589519 0.002185 LBFGSLineSearch: 12 00:21:20 -45.589519 0.000662 LBFGSLineSearch: 13 00:21:20 -45.589519 0.000191 LBFGSLineSearch: 14 00:21:21 -45.589519 0.000025 LBFGSLineSearch: 15 00:21:21 -45.589519 0.000005 Minimization converged after 15 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:21:38 -39.193931 0.319782 LBFGSLineSearch: 1 00:21:39 -39.224115 0.085900 LBFGSLineSearch: 2 00:21:40 -39.225362 0.039957 LBFGSLineSearch: 3 00:21:41 -39.225762 0.014092 LBFGSLineSearch: 4 00:21:41 -39.225800 0.016344 LBFGSLineSearch: 5 00:21:42 -39.225820 0.010200 LBFGSLineSearch: 6 00:21:42 -39.225851 0.011844 LBFGSLineSearch: 7 00:21:43 -39.225896 0.006928 LBFGSLineSearch: 8 00:21:45 -39.225906 0.001157 LBFGSLineSearch: 9 00:21:46 -39.225906 0.000389 LBFGSLineSearch: 10 00:21:46 -39.225906 0.000163 LBFGSLineSearch: 11 00:21:47 -39.225906 0.000004 Minimization converged after 11 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:22:01 -32.118324 0.355379 LBFGSLineSearch: 1 00:22:02 -32.154699 0.092564 LBFGSLineSearch: 2 00:22:02 -32.156128 0.043505 LBFGSLineSearch: 3 00:22:02 -32.156565 0.016508 LBFGSLineSearch: 4 00:22:02 -32.156610 0.017985 LBFGSLineSearch: 5 00:22:03 -32.156640 0.012145 LBFGSLineSearch: 6 00:22:03 -32.156677 0.013975 LBFGSLineSearch: 7 00:22:03 -32.156723 0.006899 LBFGSLineSearch: 8 00:22:04 -32.156742 0.004492 LBFGSLineSearch: 9 00:22:04 -32.156746 0.001928 LBFGSLineSearch: 10 00:22:05 -32.156747 0.000417 LBFGSLineSearch: 11 00:22:05 -32.156747 0.000095 LBFGSLineSearch: 12 00:22:06 -32.156747 0.000024 LBFGSLineSearch: 13 00:22:07 -32.156747 0.000001 Minimization converged after 13 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:22:22 -24.264327 0.394621 LBFGSLineSearch: 1 00:22:22 -24.308122 0.099045 LBFGSLineSearch: 2 00:22:23 -24.309751 0.046806 LBFGSLineSearch: 3 00:22:24 -24.310219 0.019578 LBFGSLineSearch: 4 00:22:25 -24.310271 0.020120 LBFGSLineSearch: 5 00:22:25 -24.310322 0.013367 LBFGSLineSearch: 6 00:22:25 -24.310364 0.018338 LBFGSLineSearch: 7 00:22:25 -24.310426 0.009042 LBFGSLineSearch: 8 00:22:26 -24.310447 0.006207 LBFGSLineSearch: 9 00:22:26 -24.310455 0.001853 LBFGSLineSearch: 10 00:22:26 -24.310456 0.000552 LBFGSLineSearch: 11 00:22:26 -24.310456 0.000131 LBFGSLineSearch: 12 00:22:26 -24.310456 0.000019 LBFGSLineSearch: 13 00:22:26 -24.310456 0.000001 Minimization converged after 13 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:22:39 -15.554239 0.437811 LBFGSLineSearch: 1 00:22:39 -15.605855 0.105199 LBFGSLineSearch: 2 00:22:40 -15.608722 0.055438 LBFGSLineSearch: 3 00:22:48 -15.608958 0.039920 LBFGSLineSearch: 4 00:22:55 -15.608958 0.039920 LBFGSLineSearch: 5 00:22:58 -15.608958 0.039920 LBFGSLineSearch: 6 00:23:00 -15.608958 0.039920 LBFGSLineSearch: 7 00:23:00 -15.608958 0.039919 LBFGSLineSearch: 8 00:23:01 -15.608958 0.039919 LBFGSLineSearch: 9 00:23:05 -15.608958 0.039919 LBFGSLineSearch: 10 00:23:08 -15.608958 0.039919 LBFGSLineSearch: 11 00:23:11 -15.608958 0.039919 LBFGSLineSearch: 12 00:23:13 -15.608958 0.039919 LBFGSLineSearch: 13 00:23:14 -15.607891 0.038651 LBFGSLineSearch: 14 00:23:15 -15.609250 0.036507 LBFGSLineSearch: 15 00:23:16 -15.609265 0.039470 LBFGSLineSearch: 16 00:23:17 -15.609280 0.044408 LBFGSLineSearch: 17 00:23:18 -15.609348 0.048314 LBFGSLineSearch: 18 00:23:18 -15.609365 0.051575 LBFGSLineSearch: 19 00:23:19 -15.609370 0.051325 LBFGSLineSearch: 20 00:23:19 -15.609370 0.051356 LBFGSLineSearch: 21 00:23:20 -15.609370 0.051345 LBFGSLineSearch: 22 00:23:21 -15.609370 0.051322 LBFGSLineSearch: 23 00:23:27 -15.609370 0.051301 LBFGSLineSearch: 24 00:23:32 -15.609370 0.051301 LBFGSLineSearch: 25 00:23:35 -15.609370 0.051301 LBFGSLineSearch: 26 00:23:36 -15.609370 0.051301 LBFGSLineSearch: 27 00:23:40 -15.609370 0.051301 LBFGSLineSearch: 28 00:23:47 -15.609370 0.051301 LBFGSLineSearch: 29 00:23:49 -15.609370 0.051301 LBFGSLineSearch: 30 00:23:52 -15.609370 0.051301 LBFGSLineSearch: 31 00:23:55 -15.609370 0.051301 LBFGSLineSearch: 32 00:23:59 -15.609370 0.051301 LBFGSLineSearch: 33 00:24:00 -15.608303 0.049910 LBFGSLineSearch: 34 00:24:01 -15.608303 0.049954 LBFGSLineSearch: 35 00:24:02 -15.608303 0.049962 LBFGSLineSearch: 36 00:24:02 -15.608303 0.049738 LBFGSLineSearch: 37 00:24:04 -15.608410 0.022509 LBFGSLineSearch: 38 00:24:05 -15.608438 0.000014 LBFGSLineSearch: 39 00:24:06 -15.608438 0.000000 Minimization converged after 39 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:24:20 -5.901796 0.485332 LBFGSLineSearch: 1 00:24:20 -5.959707 0.211512 LBFGSLineSearch: 2 00:24:20 -5.962555 0.050411 LBFGSLineSearch: 3 00:24:20 -5.963277 0.050916 LBFGSLineSearch: 4 00:24:21 -5.963425 0.014024 LBFGSLineSearch: 5 00:24:21 -5.963451 0.013699 LBFGSLineSearch: 6 00:24:22 -5.963464 0.012136 LBFGSLineSearch: 7 00:24:23 -5.963497 0.010679 LBFGSLineSearch: 8 00:24:23 -5.963524 0.014193 LBFGSLineSearch: 9 00:24:24 -5.963546 0.005329 LBFGSLineSearch: 10 00:24:25 -5.963551 0.000789 LBFGSLineSearch: 11 00:24:25 -5.963551 0.000231 LBFGSLineSearch: 12 00:24:26 -5.963551 0.000001 Minimization converged after 12 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:24:39 4.794115 0.537883 LBFGSLineSearch: 1 00:24:39 4.724216 0.227689 LBFGSLineSearch: 2 00:24:40 4.720895 0.057331 LBFGSLineSearch: 3 00:24:41 4.719916 0.058976 LBFGSLineSearch: 4 00:24:41 4.719712 0.027833 LBFGSLineSearch: 5 00:24:42 4.719660 0.027033 LBFGSLineSearch: 6 00:24:42 4.719609 0.023079 LBFGSLineSearch: 7 00:24:42 4.719401 0.018283 LBFGSLineSearch: 8 00:24:44 4.719288 0.015638 LBFGSLineSearch: 9 00:24:46 4.719232 0.008396 LBFGSLineSearch: 10 00:24:47 4.719219 0.005918 LBFGSLineSearch: 11 00:24:47 4.719217 0.003020 LBFGSLineSearch: 12 00:24:47 4.719217 0.001259 LBFGSLineSearch: 13 00:24:49 4.719216 0.000942 LBFGSLineSearch: 14 00:24:50 4.719216 0.000406 LBFGSLineSearch: 15 00:24:50 4.719216 0.000128 LBFGSLineSearch: 16 00:24:51 4.719216 0.000011 LBFGSLineSearch: 17 00:24:52 4.719216 0.000001 Minimization converged after 17 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:25:09 16.626835 0.595381 LBFGSLineSearch: 1 00:25:10 16.542378 0.247907 LBFGSLineSearch: 2 00:25:10 16.538221 0.085491 LBFGSLineSearch: 3 00:25:10 16.536426 0.086305 LBFGSLineSearch: 4 00:25:11 16.535948 0.060792 LBFGSLineSearch: 5 00:25:11 16.535693 0.061814 LBFGSLineSearch: 6 00:25:12 16.535328 0.069428 LBFGSLineSearch: 7 00:25:12 16.533131 0.067480 LBFGSLineSearch: 8 00:25:13 16.179077 1.138867 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 8 steps. Final forces: [[ 5.05336840e-19 1.01745075e-01 -3.57533882e-01] [-8.81138199e-02 -5.08725377e-02 -3.57533882e-01] [ 8.81138199e-02 -5.08725377e-02 -3.57533882e-01] [-5.05336840e-19 -1.01745075e-01 -3.57533882e-01] [ 8.81138199e-02 5.08725377e-02 -3.57533882e-01] [-8.81138199e-02 5.08725377e-02 -3.57533882e-01] [-7.13499386e-41 4.25095759e-23 -1.72671930e-01] [-7.13499386e-41 4.25095759e-23 -1.72671930e-01] [ 2.83314849e-18 9.72622934e-01 6.05964114e-01] [-8.42316169e-01 -4.86311467e-01 6.05964114e-01] [ 8.42316169e-01 -4.86311467e-01 6.05964114e-01] [-5.83442997e-17 -9.72622934e-01 6.05964114e-01] [ 8.42316169e-01 4.86311467e-01 6.05964114e-01] [-8.42316169e-01 4.86311467e-01 6.05964114e-01] [ 5.03171122e-18 -1.12010366e-01 -1.90872922e-01] [ 9.70038222e-02 5.60051829e-02 -1.90872922e-01] [-9.70038222e-02 5.60051829e-02 -1.90872922e-01] [ 3.33590466e-19 1.12010366e-01 -1.90872922e-01] [-9.70038222e-02 -5.60051829e-02 -1.90872922e-01] [ 9.70038222e-02 -5.60051829e-02 -1.90872922e-01]] Final stress: [-7.96881938e-01 -7.96881938e-01 -7.13169075e-01 -1.46954040e-22 -3.64802791e-38 -3.41170467e-17] Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:25:27 29.184842 1.220202 LBFGSLineSearch: 1 00:25:27 29.002066 1.412135 LBFGSLineSearch: 2 00:25:28 28.798629 1.107226 LBFGSLineSearch: 3 00:25:29 28.739134 1.070803 LBFGSLineSearch: 4 00:25:33 28.668016 0.741878 LBFGSLineSearch: 5 00:25:35 28.585812 0.657474 LBFGSLineSearch: 6 00:25:36 28.547268 0.481640 LBFGSLineSearch: 7 00:25:37 28.467757 0.392631 LBFGSLineSearch: 8 00:25:39 28.421223 0.390208 LBFGSLineSearch: 9 00:25:41 28.390290 0.075891 LBFGSLineSearch: 10 00:25:42 28.389452 0.040170 LBFGSLineSearch: 11 00:25:44 28.389216 0.022107 LBFGSLineSearch: 12 00:25:45 28.389145 0.014792 LBFGSLineSearch: 13 00:25:46 28.389136 0.003804 LBFGSLineSearch: 14 00:25:46 28.389135 0.000309 LBFGSLineSearch: 15 00:25:48 28.389135 0.000015 LBFGSLineSearch: 16 00:25:49 28.389135 0.000001 Minimization converged after 16 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:26:05 42.532974 0.707192 LBFGSLineSearch: 1 00:26:05 42.458237 0.383622 LBFGSLineSearch: 2 00:26:06 42.437967 0.151491 LBFGSLineSearch: 3 00:26:06 42.435699 0.107276 LBFGSLineSearch: 4 00:26:07 42.434386 0.129612 LBFGSLineSearch: 5 00:26:08 42.429269 0.153226 LBFGSLineSearch: 6 00:26:09 42.425745 0.043623 LBFGSLineSearch: 7 00:26:09 42.425334 0.007108 LBFGSLineSearch: 8 00:26:09 42.425329 0.003654 LBFGSLineSearch: 9 00:26:10 42.425327 0.001515 LBFGSLineSearch: 10 00:26:10 42.425327 0.000655 LBFGSLineSearch: 11 00:26:10 42.425327 0.000131 LBFGSLineSearch: 12 00:26:11 42.425327 0.000012 LBFGSLineSearch: 13 00:26:12 42.425327 0.000001 Minimization converged after 13 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:26:31 58.062414 0.781854 LBFGSLineSearch: 1 00:26:32 57.972220 0.409487 LBFGSLineSearch: 2 00:26:32 57.950289 0.160827 LBFGSLineSearch: 3 00:26:33 57.947778 0.111693 LBFGSLineSearch: 4 00:26:34 57.946359 0.138987 LBFGSLineSearch: 5 00:26:34 57.939631 0.136924 LBFGSLineSearch: 6 00:26:37 57.936701 0.046876 LBFGSLineSearch: 7 00:26:42 57.936159 0.006028 LBFGSLineSearch: 8 00:26:46 57.936154 0.003034 LBFGSLineSearch: 9 00:26:47 57.936153 0.001045 LBFGSLineSearch: 10 00:26:49 57.936153 0.000006 Minimization converged after 10 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:27:03 75.208132 0.863599 LBFGSLineSearch: 1 00:27:05 75.099421 0.435642 LBFGSLineSearch: 2 00:27:08 75.075825 0.169192 LBFGSLineSearch: 3 00:27:13 75.073076 0.115093 LBFGSLineSearch: 4 00:27:16 75.071549 0.149637 LBFGSLineSearch: 5 00:27:17 75.067874 0.140632 LBFGSLineSearch: 6 00:27:17 75.065117 0.070902 LBFGSLineSearch: 7 00:27:18 75.064175 0.032851 LBFGSLineSearch: 8 00:27:18 75.063961 0.015238 LBFGSLineSearch: 9 00:27:20 75.063930 0.003394 LBFGSLineSearch: 10 00:27:21 75.063929 0.001071 LBFGSLineSearch: 11 00:27:21 75.063929 0.000289 LBFGSLineSearch: 12 00:27:22 75.063929 0.000022 LBFGSLineSearch: 13 00:27:25 75.063929 0.000000 Minimization converged after 13 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:27:39 94.133162 0.953462 LBFGSLineSearch: 1 00:27:42 94.011725 0.351009 LBFGSLineSearch: 2 00:27:42 93.984456 0.115374 LBFGSLineSearch: 3 00:27:43 93.982275 0.115275 LBFGSLineSearch: 4 00:27:44 93.981298 0.116560 LBFGSLineSearch: 5 00:27:44 93.980416 0.101519 LBFGSLineSearch: 6 00:27:46 93.978225 0.092900 LBFGSLineSearch: 7 00:27:50 93.975687 0.098050 LBFGSLineSearch: 8 00:27:51 93.974813 0.038812 LBFGSLineSearch: 9 00:27:52 93.974653 0.003923 LBFGSLineSearch: 10 00:27:53 93.974651 0.000901 LBFGSLineSearch: 11 00:27:55 93.974651 0.000051 LBFGSLineSearch: 12 00:27:56 93.974651 0.000005 Minimization converged after 12 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:28:09 115.026493 1.052593 LBFGSLineSearch: 1 00:28:10 114.879553 0.383506 LBFGSLineSearch: 2 00:28:10 114.847907 0.118075 LBFGSLineSearch: 3 00:28:11 114.845458 0.118700 LBFGSLineSearch: 4 00:28:11 114.844505 0.121709 LBFGSLineSearch: 5 00:28:11 114.843518 0.107856 LBFGSLineSearch: 6 00:28:12 114.840998 0.110943 LBFGSLineSearch: 7 00:28:13 114.838243 0.108093 LBFGSLineSearch: 8 00:28:13 114.837304 0.038994 LBFGSLineSearch: 9 00:28:13 114.837146 0.002303 LBFGSLineSearch: 10 00:28:14 114.837146 0.000448 LBFGSLineSearch: 11 00:28:17 114.837146 0.000025 LBFGSLineSearch: 12 00:28:18 114.837146 0.000001 Minimization converged after 12 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:28:29 138.045543 1.160420 LBFGSLineSearch: 1 00:28:30 137.867697 0.415199 LBFGSLineSearch: 2 00:28:31 137.830177 0.128037 LBFGSLineSearch: 3 00:28:32 137.827271 0.118198 LBFGSLineSearch: 4 00:28:33 137.826415 0.124665 LBFGSLineSearch: 5 00:28:34 137.825346 0.116152 LBFGSLineSearch: 6 00:28:34 137.822423 0.113596 LBFGSLineSearch: 7 00:28:35 137.819800 0.129694 LBFGSLineSearch: 8 00:28:36 137.818766 0.056653 LBFGSLineSearch: 9 00:28:36 137.818514 0.000345 LBFGSLineSearch: 10 00:28:37 137.818514 0.000056 LBFGSLineSearch: 11 00:28:37 137.818514 0.000012 LBFGSLineSearch: 12 00:28:38 137.818514 0.000000 Minimization converged after 12 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:28:51 163.363344 1.277241 LBFGSLineSearch: 1 00:28:53 163.148131 0.445212 LBFGSLineSearch: 2 00:28:54 163.102502 0.137544 LBFGSLineSearch: 3 00:28:54 163.098767 0.110827 LBFGSLineSearch: 4 00:28:55 163.098057 0.122900 LBFGSLineSearch: 5 00:28:56 163.096975 0.127093 LBFGSLineSearch: 6 00:28:56 163.093484 0.087032 LBFGSLineSearch: 7 00:28:58 163.091757 0.109041 LBFGSLineSearch: 8 00:29:00 163.090476 0.073263 LBFGSLineSearch: 9 00:29:02 163.090094 0.022259 LBFGSLineSearch: 10 00:29:03 163.090054 0.002368 LBFGSLineSearch: 11 00:29:03 163.090052 0.000690 LBFGSLineSearch: 12 00:29:04 163.090052 0.000267 LBFGSLineSearch: 13 00:29:05 163.090052 0.000025 LBFGSLineSearch: 14 00:29:06 163.090052 0.000001 Minimization converged after 14 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:29:16 191.154041 1.403200 LBFGSLineSearch: 1 00:29:17 190.893952 0.473774 LBFGSLineSearch: 2 00:29:17 190.837294 0.193006 LBFGSLineSearch: 3 00:29:18 190.832124 0.092551 LBFGSLineSearch: 4 00:29:19 190.831537 0.113098 LBFGSLineSearch: 5 00:29:19 190.830599 0.138150 LBFGSLineSearch: 6 00:29:20 190.825029 0.079357 LBFGSLineSearch: 7 00:29:21 190.824314 0.027744 LBFGSLineSearch: 8 00:29:22 190.824227 0.008453 LBFGSLineSearch: 9 00:29:23 190.824212 0.003421 LBFGSLineSearch: 10 00:29:24 190.824211 0.001345 LBFGSLineSearch: 11 00:29:25 190.824210 0.000141 LBFGSLineSearch: 12 00:29:25 190.824210 0.000005 Minimization converged after 12 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:29:41 221.589808 1.538280 LBFGSLineSearch: 1 00:29:42 221.276466 0.549414 LBFGSLineSearch: 2 00:29:42 221.208180 0.278142 LBFGSLineSearch: 3 00:29:43 221.204226 0.086207 LBFGSLineSearch: 4 00:29:43 221.203294 0.057205 LBFGSLineSearch: 5 00:29:44 221.203153 0.050237 LBFGSLineSearch: 6 00:29:44 221.202993 0.032491 LBFGSLineSearch: 7 00:29:45 221.202520 0.026382 LBFGSLineSearch: 8 00:29:45 221.202311 0.016757 LBFGSLineSearch: 9 00:29:46 221.202299 0.003627 LBFGSLineSearch: 10 00:29:46 221.202298 0.001281 LBFGSLineSearch: 11 00:29:46 221.202297 0.000677 LBFGSLineSearch: 12 00:29:46 221.202297 0.000133 LBFGSLineSearch: 13 00:29:46 221.202297 0.000006 Minimization converged after 13 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:30:00 254.904272 1.685100 LBFGSLineSearch: 1 00:30:00 254.562227 0.576741 LBFGSLineSearch: 2 00:30:01 254.535289 0.302908 LBFGSLineSearch: 3 00:30:02 254.532366 0.192633 LBFGSLineSearch: 4 00:30:06 254.526447 0.263327 LBFGSLineSearch: 5 00:30:07 254.513746 0.190698 LBFGSLineSearch: 6 00:30:08 254.511059 0.127691 LBFGSLineSearch: 7 00:30:09 254.509407 0.076702 LBFGSLineSearch: 8 00:30:10 254.509206 0.018512 LBFGSLineSearch: 9 00:30:11 254.509197 0.001038 LBFGSLineSearch: 10 00:30:11 254.509196 0.000040 LBFGSLineSearch: 11 00:30:12 254.509196 0.000004 Minimization converged after 11 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:30:25 291.451327 1.847107 LBFGSLineSearch: 1 00:30:26 291.077084 0.711553 LBFGSLineSearch: 2 00:30:27 291.033629 0.402589 LBFGSLineSearch: 3 00:30:27 291.025987 0.428997 LBFGSLineSearch: 4 00:30:27 291.007951 0.499341 LBFGSLineSearch: 5 00:30:27 290.960365 0.336992 LBFGSLineSearch: 6 00:30:27 290.956092 0.052267 LBFGSLineSearch: 7 00:30:28 290.955779 0.025634 LBFGSLineSearch: 8 00:30:28 290.955661 0.017006 LBFGSLineSearch: 9 00:30:28 290.955648 0.004239 LBFGSLineSearch: 10 00:30:29 290.955647 0.000240 LBFGSLineSearch: 11 00:30:30 290.955647 0.000014 LBFGSLineSearch: 12 00:30:30 290.955647 0.000000 Minimization converged after 12 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:30:41 331.302223 2.017329 LBFGSLineSearch: 1 00:30:41 330.847177 0.834762 LBFGSLineSearch: 2 00:30:42 330.791508 0.501479 LBFGSLineSearch: 3 00:30:42 330.782171 0.554470 LBFGSLineSearch: 4 00:30:43 330.752174 0.733325 LBFGSLineSearch: 5 00:30:43 330.672759 0.476221 LBFGSLineSearch: 6 00:30:43 330.653242 0.231965 LBFGSLineSearch: 7 00:30:43 330.651057 0.090152 LBFGSLineSearch: 8 00:30:43 330.650747 0.026787 LBFGSLineSearch: 9 00:30:43 330.650646 0.009859 LBFGSLineSearch: 10 00:30:44 330.650635 0.002036 LBFGSLineSearch: 11 00:30:44 330.650635 0.000237 LBFGSLineSearch: 12 00:30:44 330.650635 0.000010 Minimization converged after 12 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:30:52 374.465386 2.190739 LBFGSLineSearch: 1 00:30:53 373.939297 1.120326 LBFGSLineSearch: 2 00:30:53 373.882414 0.592789 LBFGSLineSearch: 3 00:30:54 373.866227 0.524368 LBFGSLineSearch: 4 00:30:54 373.820169 0.451500 LBFGSLineSearch: 5 00:30:55 373.789326 0.511005 LBFGSLineSearch: 6 00:30:55 373.778527 0.159896 LBFGSLineSearch: 7 00:30:56 373.774966 0.059160 LBFGSLineSearch: 8 00:30:57 373.774496 0.017948 LBFGSLineSearch: 9 00:30:57 373.774484 0.003125 LBFGSLineSearch: 10 00:30:58 373.774483 0.000263 LBFGSLineSearch: 11 00:30:59 373.774483 0.000021 LBFGSLineSearch: 12 00:30:59 373.774483 0.000001 Minimization converged after 12 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:09 421.537467 2.388149 LBFGSLineSearch: 1 00:31:09 421.097079 0.986525 LBFGSLineSearch: 2 00:31:09 421.054883 0.412672 LBFGSLineSearch: 3 00:31:10 421.045489 0.240232 LBFGSLineSearch: 4 00:31:10 421.042376 0.223169 LBFGSLineSearch: 5 00:31:10 421.039929 0.187666 LBFGSLineSearch: 6 00:31:11 421.037050 0.145947 LBFGSLineSearch: 7 00:31:11 421.032877 0.197929 LBFGSLineSearch: 8 00:31:12 421.029710 0.082953 LBFGSLineSearch: 9 00:31:12 421.029510 0.035969 LBFGSLineSearch: 10 00:31:13 421.029463 0.000084 LBFGSLineSearch: 11 00:31:14 421.029463 0.000001 Minimization converged after 11 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:24 473.508745 2.623965 LBFGSLineSearch: 1 00:31:24 472.970272 1.155715 LBFGSLineSearch: 2 00:31:24 472.907752 0.503152 LBFGSLineSearch: 3 00:31:24 472.891996 0.223524 LBFGSLineSearch: 4 00:31:24 472.888780 0.216396 LBFGSLineSearch: 5 00:31:25 472.887390 0.207522 LBFGSLineSearch: 6 00:31:25 472.883628 0.168335 LBFGSLineSearch: 7 00:31:25 472.876788 0.239352 LBFGSLineSearch: 8 00:31:25 472.874613 0.048235 LBFGSLineSearch: 9 00:31:26 472.874218 0.046054 LBFGSLineSearch: 10 00:31:26 472.874094 0.012303 LBFGSLineSearch: 11 00:31:26 472.874086 0.000410 LBFGSLineSearch: 12 00:31:26 472.874086 0.000013 LBFGSLineSearch: 13 00:31:28 472.874086 0.000000 Minimization converged after 13 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:39 530.350641 2.873828 LBFGSLineSearch: 1 00:31:40 529.720343 1.765257 LBFGSLineSearch: 2 00:31:41 529.600525 0.727513 LBFGSLineSearch: 3 00:31:42 529.565089 0.304553 LBFGSLineSearch: 4 00:31:42 529.558098 0.168750 LBFGSLineSearch: 5 00:31:43 529.556919 0.082367 LBFGSLineSearch: 6 00:31:43 529.556617 0.083654 LBFGSLineSearch: 7 00:31:43 529.556389 0.069326 LBFGSLineSearch: 8 00:31:43 529.556155 0.051520 LBFGSLineSearch: 9 00:31:44 529.555676 0.064484 LBFGSLineSearch: 10 00:31:44 529.554884 0.074332 LBFGSLineSearch: 11 00:31:44 529.554739 0.002051 LBFGSLineSearch: 12 00:31:44 529.554739 0.000264 LBFGSLineSearch: 13 00:31:44 529.554739 0.000002 Minimization converged after 13 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:53 592.264959 3.135511 LBFGSLineSearch: 1 00:31:53 591.506367 1.686475 LBFGSLineSearch: 2 00:31:54 591.373553 1.033588 LBFGSLineSearch: 3 00:31:54 591.304239 0.463441 LBFGSLineSearch: 4 00:31:54 591.290270 0.431298 LBFGSLineSearch: 5 00:31:55 591.285078 0.341067 LBFGSLineSearch: 6 00:31:55 591.279358 0.299040 LBFGSLineSearch: 7 00:31:56 591.255696 0.592795 LBFGSLineSearch: 8 00:31:56 591.214273 0.855386 LBFGSLineSearch: 9 00:31:57 591.201087 0.175302 LBFGSLineSearch: 10 00:31:57 591.199678 0.018088 LBFGSLineSearch: 11 00:31:58 591.199632 0.010634 LBFGSLineSearch: 12 00:31:58 591.199627 0.001844 LBFGSLineSearch: 13 00:31:59 591.199626 0.000347 LBFGSLineSearch: 14 00:31:59 591.199626 0.000034 LBFGSLineSearch: 15 00:32:00 591.199626 0.000001 Minimization converged after 15 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:10 659.043683 3.392203 LBFGSLineSearch: 1 00:32:11 658.179674 1.871270 LBFGSLineSearch: 2 00:32:11 658.005829 0.873616 LBFGSLineSearch: 3 00:32:11 657.970804 0.208980 LBFGSLineSearch: 4 00:32:12 657.967672 0.228475 LBFGSLineSearch: 5 00:32:12 657.966558 0.094759 LBFGSLineSearch: 6 00:32:12 657.966306 0.051931 LBFGSLineSearch: 7 00:32:13 657.966152 0.049732 LBFGSLineSearch: 8 00:32:13 657.965969 0.040836 LBFGSLineSearch: 9 00:32:14 657.965785 0.033232 LBFGSLineSearch: 10 00:32:14 657.965722 0.014488 LBFGSLineSearch: 11 00:32:14 657.965714 0.002212 LBFGSLineSearch: 12 00:32:14 657.965714 0.000230 LBFGSLineSearch: 13 00:32:15 657.965714 0.000023 LBFGSLineSearch: 14 00:32:15 657.965714 0.000005 Minimization converged after 14 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:24 731.918802 3.697654 LBFGSLineSearch: 1 00:32:24 731.046511 1.295253 LBFGSLineSearch: 2 00:32:24 730.981548 0.810556 LBFGSLineSearch: 3 00:32:24 730.962392 0.487597 LBFGSLineSearch: 4 00:32:24 730.957569 0.379329 LBFGSLineSearch: 5 00:32:24 730.937305 0.220195 LBFGSLineSearch: 6 00:32:25 730.933969 0.218982 LBFGSLineSearch: 7 00:32:25 730.932363 0.101386 LBFGSLineSearch: 8 00:32:25 730.932221 0.023630 LBFGSLineSearch: 9 00:32:25 730.932206 0.010188 LBFGSLineSearch: 10 00:32:25 730.932202 0.000453 LBFGSLineSearch: 11 00:32:26 730.932202 0.000028 LBFGSLineSearch: 12 00:32:26 730.932202 0.000001 Minimization converged after 12 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:34 811.830115 4.044896 LBFGSLineSearch: 1 00:32:35 810.888115 1.857576 LBFGSLineSearch: 2 00:32:37 810.830149 0.727961 LBFGSLineSearch: 3 00:32:39 810.813642 0.423646 LBFGSLineSearch: 4 00:32:42 810.810098 0.395211 LBFGSLineSearch: 5 00:32:42 810.795505 0.322059 LBFGSLineSearch: 6 00:32:43 810.788736 0.105932 LBFGSLineSearch: 7 00:32:43 810.788357 0.045987 LBFGSLineSearch: 8 00:32:43 810.788291 0.017797 LBFGSLineSearch: 9 00:32:44 810.788275 0.017520 LBFGSLineSearch: 10 00:32:44 810.788272 0.007945 LBFGSLineSearch: 11 00:32:44 810.788271 0.000296 LBFGSLineSearch: 12 00:32:44 810.788271 0.000018 LBFGSLineSearch: 13 00:32:45 810.788271 0.000002 Minimization converged after 13 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:52 899.265412 4.423858 LBFGSLineSearch: 1 00:32:52 898.182562 1.496594 LBFGSLineSearch: 2 00:32:53 898.120744 0.835579 LBFGSLineSearch: 3 00:32:54 898.099613 0.648218 LBFGSLineSearch: 4 00:32:54 898.078016 1.029014 LBFGSLineSearch: 5 00:32:55 898.051558 0.261853 LBFGSLineSearch: 6 00:32:55 898.046365 0.175890 LBFGSLineSearch: 7 00:32:56 898.045558 0.018734 LBFGSLineSearch: 8 00:32:57 898.045533 0.007563 LBFGSLineSearch: 9 00:32:57 898.045531 0.004406 LBFGSLineSearch: 10 00:32:57 898.045531 0.000819 LBFGSLineSearch: 11 00:32:58 898.045531 0.000153 LBFGSLineSearch: 12 00:32:59 898.045531 0.000005 Minimization converged after 12 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:08 994.672075 4.831328 LBFGSLineSearch: 1 00:33:08 993.456012 1.399060 LBFGSLineSearch: 2 00:33:08 993.419390 0.975108 LBFGSLineSearch: 3 00:33:09 993.406505 0.830970 LBFGSLineSearch: 4 00:33:09 993.369509 0.639024 LBFGSLineSearch: 5 00:33:09 993.316852 0.436709 LBFGSLineSearch: 6 00:33:10 993.301839 0.626566 LBFGSLineSearch: 7 00:33:10 993.295775 0.092874 LBFGSLineSearch: 8 00:33:11 993.295460 0.025686 LBFGSLineSearch: 9 00:33:12 993.295440 0.001632 LBFGSLineSearch: 10 00:33:12 993.295440 0.000371 LBFGSLineSearch: 11 00:33:13 993.295440 0.000033 LBFGSLineSearch: 12 00:33:13 993.295440 0.000001 Minimization converged after 12 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:23 1098.680970 5.269277 LBFGSLineSearch: 1 00:33:23 1097.222942 1.871107 LBFGSLineSearch: 2 00:33:24 1097.160939 1.213975 LBFGSLineSearch: 3 00:33:24 1097.123913 1.185399 LBFGSLineSearch: 4 00:33:25 1097.046666 1.160421 LBFGSLineSearch: 5 00:33:25 1096.883597 0.603809 LBFGSLineSearch: 6 00:33:26 1096.866137 0.580927 LBFGSLineSearch: 7 00:33:26 1096.861630 0.107148 LBFGSLineSearch: 8 00:33:26 1096.861123 0.031276 LBFGSLineSearch: 9 00:33:26 1096.861076 0.000598 LBFGSLineSearch: 10 00:33:26 1096.861076 0.000249 LBFGSLineSearch: 11 00:33:27 1096.861076 0.000003 Minimization converged after 11 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:37 1210.974109 5.705652 LBFGSLineSearch: 1 00:33:38 1209.204816 1.949205 LBFGSLineSearch: 2 00:33:38 1209.120724 1.590545 LBFGSLineSearch: 3 00:33:39 1209.035898 1.486405 LBFGSLineSearch: 4 00:33:39 1208.948414 1.372400 LBFGSLineSearch: 5 00:33:40 1208.684991 1.597397 LBFGSLineSearch: 6 00:33:40 1208.546471 1.019727 LBFGSLineSearch: 7 00:33:41 1208.528687 0.600225 LBFGSLineSearch: 8 00:33:41 1208.522713 0.043747 LBFGSLineSearch: 9 00:33:41 1208.522648 0.019911 LBFGSLineSearch: 10 00:33:42 1208.522628 0.001730 LBFGSLineSearch: 11 00:33:42 1208.522628 0.000177 LBFGSLineSearch: 12 00:33:43 1208.522628 0.000003 Minimization converged after 12 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:51 1331.043539 6.126044 LBFGSLineSearch: 1 00:33:51 1329.129446 2.816418 LBFGSLineSearch: 2 00:33:52 1329.030721 2.560330 LBFGSLineSearch: 3 00:33:52 1328.930792 1.296302 LBFGSLineSearch: 4 00:33:52 1328.897016 1.117949 LBFGSLineSearch: 5 00:33:53 1328.862057 0.938164 LBFGSLineSearch: 6 00:33:53 1328.743720 1.469897 LBFGSLineSearch: 7 00:33:55 1328.729119 0.183596 LBFGSLineSearch: 8 00:33:56 1328.728544 0.087871 LBFGSLineSearch: 9 00:33:57 1328.728414 0.010398 LBFGSLineSearch: 10 00:33:58 1328.728409 0.001132 LBFGSLineSearch: 11 00:33:59 1328.728409 0.000025 LBFGSLineSearch: 12 00:34:00 1328.728409 0.000000 Minimization converged after 12 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:10 1461.215559 6.624358 LBFGSLineSearch: 1 00:34:11 1459.183958 4.551312 LBFGSLineSearch: 2 00:34:11 1459.020770 1.732222 LBFGSLineSearch: 3 00:34:11 1458.921458 0.984118 LBFGSLineSearch: 4 00:34:12 1458.892458 0.780493 LBFGSLineSearch: 5 00:34:13 1458.880282 0.806598 LBFGSLineSearch: 6 00:34:14 1458.842599 1.401531 LBFGSLineSearch: 7 00:34:15 1458.823102 0.662435 LBFGSLineSearch: 8 00:34:15 1458.802602 0.420215 LBFGSLineSearch: 9 00:34:18 1458.798388 0.083191 LBFGSLineSearch: 10 00:34:18 1458.798284 0.008760 LBFGSLineSearch: 11 00:34:20 1458.798282 0.000304 LBFGSLineSearch: 12 00:34:23 1458.798282 0.000015 LBFGSLineSearch: 13 00:34:26 1458.798282 0.000002 Minimization converged after 13 steps. Pressure: 3250.9973544308687 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:34 1602.282069 7.174190 LBFGSLineSearch: 1 00:34:34 1600.098891 4.673939 LBFGSLineSearch: 2 00:34:35 1599.971340 1.301531 LBFGSLineSearch: 3 00:34:35 1599.888276 1.417579 LBFGSLineSearch: 4 00:34:36 1599.864689 0.465590 LBFGSLineSearch: 5 00:34:37 1599.857044 0.460538 LBFGSLineSearch: 6 00:34:39 1599.847111 0.251778 LBFGSLineSearch: 7 00:34:40 1599.831497 0.915088 LBFGSLineSearch: 8 00:34:41 1599.819411 0.683144 LBFGSLineSearch: 9 00:34:42 1599.807522 0.274724 LBFGSLineSearch: 10 00:34:46 1598.195542 5.808254 LBFGSLineSearch: 11 00:34:50 1598.193819 5.849115 LBFGSLineSearch: 12 00:34:50 1596.687595 10.215104 LBFGSLineSearch: 13 00:34:51 1593.923707 8.768292 LBFGSLineSearch: 14 00:34:53 1591.654639 7.089198 LBFGSLineSearch: 15 00:34:53 1589.760911 10.164539 LBFGSLineSearch: 16 00:34:54 1588.457645 7.584232 LBFGSLineSearch: 17 00:34:54 1587.425492 3.820902 LBFGSLineSearch: 18 00:34:54 1586.893381 2.581294 LBFGSLineSearch: 19 00:34:54 1586.672299 2.893480 LBFGSLineSearch: 20 00:34:55 1586.543024 1.894616 LBFGSLineSearch: 21 00:34:55 1586.468010 0.398671 LBFGSLineSearch: 22 00:34:55 1586.463159 0.080458 LBFGSLineSearch: 23 00:34:55 1586.462936 0.025380 LBFGSLineSearch: 24 00:34:55 1586.462909 0.004534 LBFGSLineSearch: 25 00:34:56 1586.462908 0.000755 LBFGSLineSearch: 26 00:34:56 1586.462908 0.000034 LBFGSLineSearch: 27 00:34:56 1586.462908 0.000003 Minimization converged after 27 steps. Pressure: 3649.1211495028265 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:05 1739.408620 7.647286 LBFGSLineSearch: 1 00:35:06 1737.630945 3.402417 LBFGSLineSearch: 2 00:35:07 1737.374009 2.652424 LBFGSLineSearch: 3 00:35:08 1737.108800 0.670063 LBFGSLineSearch: 4 00:35:09 1737.094830 0.430092 LBFGSLineSearch: 5 00:35:10 1737.092021 0.299218 LBFGSLineSearch: 6 00:35:10 1737.088507 0.096219 LBFGSLineSearch: 7 00:35:11 1737.088192 0.021043 LBFGSLineSearch: 8 00:35:11 1737.088180 0.019403 LBFGSLineSearch: 9 00:35:11 1737.088161 0.023274 LBFGSLineSearch: 10 00:35:12 1737.088113 0.003266 LBFGSLineSearch: 11 00:35:12 1737.088113 0.000012 LBFGSLineSearch: 12 00:35:12 1737.088113 0.000000 Minimization converged after 12 steps. Pressure: 4095.9999999999973 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:19 1903.658729 8.328531 LBFGSLineSearch: 1 00:35:20 1901.559047 3.575548 LBFGSLineSearch: 2 00:35:20 1901.295004 2.717390 LBFGSLineSearch: 3 00:35:20 1901.005572 1.187149 LBFGSLineSearch: 4 00:35:22 1900.981987 0.260507 LBFGSLineSearch: 5 00:35:23 1900.979751 0.367614 LBFGSLineSearch: 6 00:35:23 1900.975699 0.187000 LBFGSLineSearch: 7 00:35:24 1900.974434 0.155358 LBFGSLineSearch: 8 00:35:25 1900.972846 0.270135 LBFGSLineSearch: 9 00:35:26 1900.971331 0.277446 LBFGSLineSearch: 10 00:35:29 1900.964130 0.074045 LBFGSLineSearch: 11 00:35:30 1900.964090 0.002731 LBFGSLineSearch: 12 00:35:31 1900.964089 0.000493 LBFGSLineSearch: 13 00:35:31 1900.964089 0.000027 LBFGSLineSearch: 14 00:35:32 1900.964089 0.000001 Minimization converged after 14 steps. Pressure: 4597.60454987519 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:40 2082.035311 9.053562 LBFGSLineSearch: 1 00:35:41 2079.613377 3.677269 LBFGSLineSearch: 2 00:35:41 2079.395582 2.566203 LBFGSLineSearch: 3 00:35:42 2079.165323 0.901444 LBFGSLineSearch: 4 00:35:42 2079.150800 0.284573 LBFGSLineSearch: 5 00:35:42 2079.146915 0.383374 LBFGSLineSearch: 6 00:35:42 2079.142968 0.134053 LBFGSLineSearch: 7 00:35:42 2079.142747 0.015273 LBFGSLineSearch: 8 00:35:42 2079.142740 0.010842 LBFGSLineSearch: 9 00:35:43 2079.142733 0.015945 LBFGSLineSearch: 10 00:35:43 2079.142720 0.000910 LBFGSLineSearch: 11 00:35:43 2079.142720 0.000009 Minimization converged after 11 steps. Pressure: 5160.636620369401 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:56 2275.922102 9.838963 LBFGSLineSearch: 1 00:35:56 2273.036063 3.970397 LBFGSLineSearch: 2 00:35:56 2272.636520 7.505842 LBFGSLineSearch: 3 00:35:56 2272.291733 2.308816 LBFGSLineSearch: 4 00:35:57 2272.190123 1.501254 LBFGSLineSearch: 5 00:35:57 2272.121095 0.780174 LBFGSLineSearch: 6 00:35:57 2272.090011 0.799858 LBFGSLineSearch: 7 00:35:57 2272.074152 0.596399 LBFGSLineSearch: 8 00:35:57 2272.051571 0.984527 LBFGSLineSearch: 9 00:35:57 2271.754241 3.764670 LBFGSLineSearch: 10 00:35:58 2271.738697 5.474947 LBFGSLineSearch: 11 00:35:58 2271.389077 3.010597 LBFGSLineSearch: 12 00:35:58 2271.067079 1.549989 LBFGSLineSearch: 13 00:35:58 2270.911555 1.074471 LBFGSLineSearch: 14 00:35:58 2270.887034 0.399697 LBFGSLineSearch: 15 00:35:59 2270.880734 0.170650 LBFGSLineSearch: 16 00:35:59 2270.880242 0.029150 LBFGSLineSearch: 17 00:35:59 2270.880226 0.004299 LBFGSLineSearch: 18 00:35:59 2270.880225 0.000526 LBFGSLineSearch: 19 00:36:00 2270.880225 0.000028 LBFGSLineSearch: 20 00:36:00 2270.880225 0.000001 Minimization converged after 20 steps. Pressure: 5792.618751480189 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:13 2482.568901 10.584434 LBFGSLineSearch: 1 00:36:13 2479.316475 4.743353 LBFGSLineSearch: 2 00:36:13 2478.933308 5.341552 LBFGSLineSearch: 3 00:36:13 2478.634535 2.934158 LBFGSLineSearch: 4 00:36:14 2478.451163 1.090650 LBFGSLineSearch: 5 00:36:15 2478.426804 0.336506 LBFGSLineSearch: 6 00:36:15 2478.424702 0.330889 LBFGSLineSearch: 7 00:36:15 2478.423016 0.224261 LBFGSLineSearch: 8 00:36:15 2478.420900 0.287100 LBFGSLineSearch: 9 00:36:15 2478.412350 0.169346 LBFGSLineSearch: 10 00:36:16 2478.409778 0.049844 LBFGSLineSearch: 11 00:36:16 2478.409572 0.002958 LBFGSLineSearch: 12 00:36:16 2478.409571 0.000613 LBFGSLineSearch: 13 00:36:17 2478.409571 0.000014 LBFGSLineSearch: 14 00:36:18 2478.409571 0.000001 Minimization converged after 14 steps. Pressure: 6501.994708861737 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:28 2707.133174 11.436180 LBFGSLineSearch: 1 00:36:29 2703.509886 7.024572 LBFGSLineSearch: 2 00:36:29 2702.921060 4.726524 LBFGSLineSearch: 3 00:36:30 2702.687088 2.435977 LBFGSLineSearch: 4 00:36:30 2702.593764 1.469449 LBFGSLineSearch: 5 00:36:31 2702.577238 0.295889 LBFGSLineSearch: 6 00:36:32 2702.575671 0.269057 LBFGSLineSearch: 7 00:36:32 2702.574799 0.229701 LBFGSLineSearch: 8 00:36:33 2702.563524 0.330410 LBFGSLineSearch: 9 00:36:34 2702.561531 0.040495 LBFGSLineSearch: 10 00:36:35 2702.561520 0.001027 LBFGSLineSearch: 11 00:36:38 2702.561520 0.000052 LBFGSLineSearch: 12 00:36:39 2702.561520 0.000001 Minimization converged after 12 steps. Pressure: 7298.242299005653 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:48 2949.117227 12.327786 LBFGSLineSearch: 1 00:36:49 2944.908156 8.399157 LBFGSLineSearch: 2 00:36:49 2944.116514 3.853163 LBFGSLineSearch: 3 00:36:50 2943.895613 3.557155 LBFGSLineSearch: 4 00:36:50 2943.751787 1.607041 LBFGSLineSearch: 5 00:36:51 2943.736052 0.851483 LBFGSLineSearch: 6 00:36:52 2943.716703 0.981110 LBFGSLineSearch: 7 00:36:52 2943.641547 1.332154 LBFGSLineSearch: 8 00:36:53 2943.574830 2.052742 LBFGSLineSearch: 9 00:36:54 2943.506104 0.479598 LBFGSLineSearch: 10 00:36:54 2943.499538 0.145891 LBFGSLineSearch: 11 00:36:55 2943.498783 0.049781 LBFGSLineSearch: 12 00:36:57 2943.498756 0.006511 LBFGSLineSearch: 13 00:36:57 2943.498756 0.000281 LBFGSLineSearch: 14 00:36:59 2943.498756 0.000016 LBFGSLineSearch: 15 00:37:00 2943.498756 0.000000 Minimization converged after 15 steps. Pressure: 8191.999999999995 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:08 3207.908200 13.220472 LBFGSLineSearch: 1 00:37:09 3203.539310 5.268723 LBFGSLineSearch: 2 00:37:09 3203.235513 3.153509 LBFGSLineSearch: 3 00:37:09 3203.169598 2.734653 LBFGSLineSearch: 4 00:37:10 3203.083005 2.261481 LBFGSLineSearch: 5 00:37:10 3203.048340 1.057787 LBFGSLineSearch: 6 00:37:12 3203.016720 1.336572 LBFGSLineSearch: 7 00:37:12 3202.894143 1.789902 LBFGSLineSearch: 8 00:37:13 3202.813008 0.820963 LBFGSLineSearch: 9 00:37:16 3202.797064 0.162131 LBFGSLineSearch: 10 00:37:17 3202.796525 0.053348 LBFGSLineSearch: 11 00:37:19 3202.796448 0.001712 LBFGSLineSearch: 12 00:37:22 3202.796448 0.000067 LBFGSLineSearch: 13 00:37:22 3202.796448 0.000001 Minimization converged after 13 steps. Pressure: 9195.209099750382 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:31 3488.758804 14.298119 LBFGSLineSearch: 1 00:37:32 3484.303990 6.772906 LBFGSLineSearch: 2 00:37:32 3483.956369 2.251259 LBFGSLineSearch: 3 00:37:33 3483.911053 1.249789 LBFGSLineSearch: 4 00:37:34 3483.901256 1.094804 LBFGSLineSearch: 5 00:37:34 3483.888996 0.627900 LBFGSLineSearch: 6 00:37:35 3483.881708 0.474277 LBFGSLineSearch: 7 00:37:35 3483.871239 0.596586 LBFGSLineSearch: 8 00:37:35 3483.842474 0.600285 LBFGSLineSearch: 9 00:37:36 3483.835416 0.038808 LBFGSLineSearch: 10 00:37:36 3483.835394 0.003551 LBFGSLineSearch: 11 00:37:37 3483.835394 0.000196 LBFGSLineSearch: 12 00:37:38 3483.835394 0.000006 Minimization converged after 12 steps. Pressure: 10321.273240738801 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:49 3793.850528 15.500758 LBFGSLineSearch: 1 00:37:50 3788.755520 6.413894 Failed to get energy or crystal structure at pressure 10321.273240738801 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:51 -101.231406 0.000004 Minimization converged after 0 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:59 -101.758239 0.026343 LBFGSLineSearch: 1 00:37:59 -101.758656 0.009269 LBFGSLineSearch: 2 00:38:00 -101.758716 0.007638 LBFGSLineSearch: 3 00:38:01 -101.758723 0.002224 LBFGSLineSearch: 4 00:38:02 -101.758725 0.002079 LBFGSLineSearch: 5 00:38:02 -101.758726 0.001404 LBFGSLineSearch: 6 00:38:03 -101.758726 0.001370 LBFGSLineSearch: 7 00:38:04 -101.758726 0.001134 LBFGSLineSearch: 8 00:38:05 -101.758726 0.000827 LBFGSLineSearch: 9 00:38:06 -101.758727 0.000655 LBFGSLineSearch: 10 00:38:07 -101.758727 0.000487 LBFGSLineSearch: 11 00:38:08 -101.758727 0.000565 LBFGSLineSearch: 12 00:38:09 -101.758727 0.000055 LBFGSLineSearch: 13 00:38:11 -101.758727 0.000010 LBFGSLineSearch: 14 00:38:11 -101.758727 0.000004 Minimization converged after 14 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:20 -102.286538 0.026390 LBFGSLineSearch: 1 00:38:21 -102.286958 0.009396 LBFGSLineSearch: 2 00:38:21 -102.287020 0.007694 LBFGSLineSearch: 3 00:38:21 -102.287028 0.002242 LBFGSLineSearch: 4 00:38:21 -102.287030 0.002100 LBFGSLineSearch: 5 00:38:22 -102.287031 0.001424 LBFGSLineSearch: 6 00:38:22 -102.287031 0.001383 LBFGSLineSearch: 7 00:38:23 -102.287031 0.001144 LBFGSLineSearch: 8 00:38:24 -102.287031 0.000836 LBFGSLineSearch: 9 00:38:26 -102.287032 0.000664 LBFGSLineSearch: 10 00:38:28 -102.287032 0.000510 LBFGSLineSearch: 11 00:38:28 -102.287032 0.000577 LBFGSLineSearch: 12 00:38:29 -102.287032 0.000058 LBFGSLineSearch: 13 00:38:32 -102.287032 0.000014 LBFGSLineSearch: 14 00:38:35 -102.287032 0.000004 Minimization converged after 14 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:45 -102.815833 0.026440 LBFGSLineSearch: 1 00:38:45 -102.816256 0.009527 LBFGSLineSearch: 2 00:38:46 -102.816320 0.007777 LBFGSLineSearch: 3 00:38:46 -102.816328 0.002262 LBFGSLineSearch: 4 00:38:46 -102.816329 0.002123 LBFGSLineSearch: 5 00:38:46 -102.816330 0.001446 LBFGSLineSearch: 6 00:38:46 -102.816331 0.001397 LBFGSLineSearch: 7 00:38:46 -102.816331 0.001156 LBFGSLineSearch: 8 00:38:46 -102.816331 0.000846 LBFGSLineSearch: 9 00:38:47 -102.816331 0.000666 LBFGSLineSearch: 10 00:38:47 -102.816332 0.000521 LBFGSLineSearch: 11 00:38:47 -102.816332 0.000584 LBFGSLineSearch: 12 00:38:48 -102.816332 0.000063 LBFGSLineSearch: 13 00:38:48 -102.816332 0.000017 LBFGSLineSearch: 14 00:38:48 -102.816332 0.000005 Minimization converged after 14 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:00 -103.346133 0.026490 LBFGSLineSearch: 1 00:39:00 -103.346558 0.009660 LBFGSLineSearch: 2 00:39:01 -103.346625 0.007861 LBFGSLineSearch: 3 00:39:02 -103.346633 0.002283 LBFGSLineSearch: 4 00:39:02 -103.346635 0.002147 LBFGSLineSearch: 5 00:39:02 -103.346636 0.001468 LBFGSLineSearch: 6 00:39:03 -103.346636 0.001411 LBFGSLineSearch: 7 00:39:03 -103.346636 0.001168 LBFGSLineSearch: 8 00:39:03 -103.346636 0.000856 LBFGSLineSearch: 9 00:39:03 -103.346637 0.000668 LBFGSLineSearch: 10 00:39:04 -103.346637 0.000533 LBFGSLineSearch: 11 00:39:04 -103.346637 0.000590 LBFGSLineSearch: 12 00:39:04 -103.346637 0.000068 LBFGSLineSearch: 13 00:39:04 -103.346637 0.000020 LBFGSLineSearch: 14 00:39:05 -103.346637 0.000005 Minimization converged after 14 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:15 -103.877449 0.026540 LBFGSLineSearch: 1 00:39:15 -103.877878 0.009794 LBFGSLineSearch: 2 00:39:16 -103.877946 0.007945 LBFGSLineSearch: 3 00:39:16 -103.877955 0.002304 LBFGSLineSearch: 4 00:39:17 -103.877957 0.002171 LBFGSLineSearch: 5 00:39:17 -103.877957 0.001490 LBFGSLineSearch: 6 00:39:17 -103.877958 0.001426 LBFGSLineSearch: 7 00:39:18 -103.877958 0.001180 LBFGSLineSearch: 8 00:39:18 -103.877958 0.000867 LBFGSLineSearch: 9 00:39:18 -103.877959 0.000670 LBFGSLineSearch: 10 00:39:18 -103.877959 0.000546 LBFGSLineSearch: 11 00:39:19 -103.877959 0.000598 LBFGSLineSearch: 12 00:39:19 -103.877959 0.000073 LBFGSLineSearch: 13 00:39:19 -103.877959 0.000024 LBFGSLineSearch: 14 00:39:19 -103.877959 0.000005 Minimization converged after 14 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:29 -104.409793 0.026592 LBFGSLineSearch: 1 00:39:29 -104.410225 0.009929 LBFGSLineSearch: 2 00:39:29 -104.410296 0.008032 LBFGSLineSearch: 3 00:39:29 -104.410305 0.002325 LBFGSLineSearch: 4 00:39:29 -104.410307 0.002195 LBFGSLineSearch: 5 00:39:29 -104.410308 0.001514 LBFGSLineSearch: 6 00:39:30 -104.410308 0.001441 LBFGSLineSearch: 7 00:39:30 -104.410308 0.001192 LBFGSLineSearch: 8 00:39:30 -104.410308 0.000878 LBFGSLineSearch: 9 00:39:31 -104.410309 0.000672 LBFGSLineSearch: 10 00:39:31 -104.410309 0.000558 LBFGSLineSearch: 11 00:39:31 -104.410309 0.000604 LBFGSLineSearch: 12 00:39:31 -104.410309 0.000078 LBFGSLineSearch: 13 00:39:32 -104.410309 0.000027 LBFGSLineSearch: 14 00:39:32 -104.410309 0.000006 Minimization converged after 14 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:42 -104.943177 0.026643 LBFGSLineSearch: 1 00:39:42 -104.943612 0.010066 LBFGSLineSearch: 2 00:39:42 -104.943686 0.008120 LBFGSLineSearch: 3 00:39:43 -104.943695 0.002347 LBFGSLineSearch: 4 00:39:43 -104.943697 0.002221 LBFGSLineSearch: 5 00:39:44 -104.943697 0.001538 LBFGSLineSearch: 6 00:39:45 -104.943698 0.001456 LBFGSLineSearch: 7 00:39:45 -104.943698 0.001205 LBFGSLineSearch: 8 00:39:46 -104.943698 0.000889 LBFGSLineSearch: 9 00:39:46 -104.943699 0.000674 LBFGSLineSearch: 10 00:39:47 -104.943699 0.000572 LBFGSLineSearch: 11 00:39:47 -104.943699 0.000611 LBFGSLineSearch: 12 00:39:47 -104.943699 0.000084 LBFGSLineSearch: 13 00:39:47 -104.943699 0.000029 LBFGSLineSearch: 14 00:39:48 -104.943699 0.000006 Minimization converged after 14 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:55 -105.477613 0.026696 LBFGSLineSearch: 1 00:39:56 -105.478051 0.010204 LBFGSLineSearch: 2 00:39:56 -105.478127 0.008210 LBFGSLineSearch: 3 00:39:56 -105.478136 0.002370 LBFGSLineSearch: 4 00:39:57 -105.478138 0.002246 LBFGSLineSearch: 5 00:39:57 -105.478139 0.001562 LBFGSLineSearch: 6 00:39:57 -105.478139 0.001472 LBFGSLineSearch: 7 00:39:57 -105.478140 0.001218 LBFGSLineSearch: 8 00:39:58 -105.478140 0.000900 LBFGSLineSearch: 9 00:39:59 -105.478140 0.000676 LBFGSLineSearch: 10 00:40:00 -105.478141 0.000585 LBFGSLineSearch: 11 00:40:01 -105.478141 0.000618 LBFGSLineSearch: 12 00:40:01 -105.478141 0.000090 LBFGSLineSearch: 13 00:40:02 -105.478141 0.000031 LBFGSLineSearch: 14 00:40:03 -105.478141 0.000007 Minimization converged after 14 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:12 -106.013112 0.026748 LBFGSLineSearch: 1 00:40:12 -106.013554 0.010344 LBFGSLineSearch: 2 00:40:13 -106.013632 0.008302 LBFGSLineSearch: 3 00:40:13 -106.013641 0.002393 LBFGSLineSearch: 4 00:40:13 -106.013643 0.002273 LBFGSLineSearch: 5 00:40:14 -106.013644 0.001587 LBFGSLineSearch: 6 00:40:14 -106.013645 0.001488 LBFGSLineSearch: 7 00:40:14 -106.013645 0.001232 LBFGSLineSearch: 8 00:40:15 -106.013645 0.000912 LBFGSLineSearch: 9 00:40:16 -106.013645 0.000677 LBFGSLineSearch: 10 00:40:18 -106.013646 0.000599 LBFGSLineSearch: 11 00:40:20 -106.013646 0.000624 LBFGSLineSearch: 12 00:40:22 -106.013646 0.000095 LBFGSLineSearch: 13 00:40:22 -106.013646 0.000034 LBFGSLineSearch: 14 00:40:23 -106.013646 0.000007 Minimization converged after 14 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:32 -106.549688 0.026802 LBFGSLineSearch: 1 00:40:32 -106.550132 0.010485 LBFGSLineSearch: 2 00:40:33 -106.550213 0.008396 LBFGSLineSearch: 3 00:40:33 -106.550223 0.002416 LBFGSLineSearch: 4 00:40:33 -106.550225 0.002300 LBFGSLineSearch: 5 00:40:33 -106.550226 0.001613 LBFGSLineSearch: 6 00:40:34 -106.550226 0.001504 LBFGSLineSearch: 7 00:40:34 -106.550227 0.001245 LBFGSLineSearch: 8 00:40:35 -106.550227 0.000924 LBFGSLineSearch: 9 00:40:35 -106.550227 0.000679 LBFGSLineSearch: 10 00:40:36 -106.550228 0.000614 LBFGSLineSearch: 11 00:40:37 -106.550228 0.000631 LBFGSLineSearch: 12 00:40:37 -106.550228 0.000101 LBFGSLineSearch: 13 00:40:38 -106.550228 0.000037 LBFGSLineSearch: 14 00:40:39 -106.550228 0.000008 Minimization converged after 14 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:50 -107.087352 0.026856 LBFGSLineSearch: 1 00:40:50 -107.087800 0.010627 LBFGSLineSearch: 2 00:40:51 -107.087884 0.008492 LBFGSLineSearch: 3 00:40:51 -107.087894 0.002439 LBFGSLineSearch: 4 00:40:51 -107.087896 0.002327 LBFGSLineSearch: 5 00:40:52 -107.087897 0.001639 LBFGSLineSearch: 6 00:40:52 -107.087897 0.001521 LBFGSLineSearch: 7 00:40:52 -107.087898 0.001260 LBFGSLineSearch: 8 00:40:53 -107.087898 0.000936 LBFGSLineSearch: 9 00:40:54 -107.087898 0.000680 LBFGSLineSearch: 10 00:40:55 -107.087899 0.000629 LBFGSLineSearch: 11 00:40:55 -107.087899 0.000638 LBFGSLineSearch: 12 00:40:57 -107.087899 0.000107 LBFGSLineSearch: 13 00:40:59 -107.087899 0.000040 LBFGSLineSearch: 14 00:41:00 -107.087899 0.000008 Minimization converged after 14 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:09 -107.626119 0.026911 LBFGSLineSearch: 1 00:41:09 -107.626570 0.010771 LBFGSLineSearch: 2 00:41:10 -107.626657 0.008590 LBFGSLineSearch: 3 00:41:10 -107.626667 0.002463 LBFGSLineSearch: 4 00:41:11 -107.626669 0.002355 LBFGSLineSearch: 5 00:41:11 -107.626670 0.001666 LBFGSLineSearch: 6 00:41:12 -107.626671 0.001539 LBFGSLineSearch: 7 00:41:12 -107.626671 0.001274 LBFGSLineSearch: 8 00:41:12 -107.626671 0.000949 LBFGSLineSearch: 9 00:41:14 -107.626671 0.000681 LBFGSLineSearch: 10 00:41:15 -107.626672 0.000644 LBFGSLineSearch: 11 00:41:17 -107.626672 0.000644 LBFGSLineSearch: 12 00:41:18 -107.626672 0.000113 LBFGSLineSearch: 13 00:41:19 -107.626672 0.000044 LBFGSLineSearch: 14 00:41:19 -107.626672 0.000009 Minimization converged after 14 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:30 -108.166001 0.026966 LBFGSLineSearch: 1 00:41:30 -108.166456 0.010916 LBFGSLineSearch: 2 00:41:30 -108.166545 0.008691 LBFGSLineSearch: 3 00:41:31 -108.166556 0.002488 LBFGSLineSearch: 4 00:41:31 -108.166558 0.002384 LBFGSLineSearch: 5 00:41:31 -108.166559 0.001694 LBFGSLineSearch: 6 00:41:31 -108.166560 0.001557 LBFGSLineSearch: 7 00:41:31 -108.166560 0.001289 LBFGSLineSearch: 8 00:41:32 -108.166560 0.000962 LBFGSLineSearch: 9 00:41:33 -108.166561 0.000682 LBFGSLineSearch: 10 00:41:33 -108.166561 0.000660 LBFGSLineSearch: 11 00:41:33 -108.166561 0.000651 LBFGSLineSearch: 12 00:41:34 -108.166561 0.000119 LBFGSLineSearch: 13 00:41:34 -108.166561 0.000064 LBFGSLineSearch: 14 00:41:34 -108.166561 0.000019 LBFGSLineSearch: 15 00:41:34 -108.166561 0.000007 Minimization converged after 15 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:43 -108.707013 0.027023 LBFGSLineSearch: 1 00:41:43 -108.707471 0.011063 LBFGSLineSearch: 2 00:41:43 -108.707564 0.008796 LBFGSLineSearch: 3 00:41:44 -108.707574 0.002513 LBFGSLineSearch: 4 00:41:44 -108.707577 0.002413 LBFGSLineSearch: 5 00:41:45 -108.707578 0.001722 LBFGSLineSearch: 6 00:41:47 -108.707578 0.001575 LBFGSLineSearch: 7 00:41:47 -108.707579 0.001305 LBFGSLineSearch: 8 00:41:48 -108.707579 0.000975 LBFGSLineSearch: 9 00:41:50 -108.707579 0.000681 LBFGSLineSearch: 10 00:41:50 -108.707580 0.000669 LBFGSLineSearch: 11 00:41:51 -108.707580 0.000657 LBFGSLineSearch: 12 00:41:52 -108.707580 0.000126 LBFGSLineSearch: 13 00:41:52 -108.707580 0.000064 LBFGSLineSearch: 14 00:41:53 -108.707580 0.000019 LBFGSLineSearch: 15 00:41:54 -108.707580 0.000007 Minimization converged after 15 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:03 -109.249168 0.027079 LBFGSLineSearch: 1 00:42:04 -109.249630 0.011211 LBFGSLineSearch: 2 00:42:04 -109.249726 0.008903 LBFGSLineSearch: 3 00:42:05 -109.249737 0.002538 LBFGSLineSearch: 4 00:42:06 -109.249739 0.002443 LBFGSLineSearch: 5 00:42:07 -109.249740 0.001751 LBFGSLineSearch: 6 00:42:07 -109.249741 0.001594 LBFGSLineSearch: 7 00:42:07 -109.249741 0.001321 LBFGSLineSearch: 8 00:42:08 -109.249741 0.000989 LBFGSLineSearch: 9 00:42:08 -109.249742 0.000682 LBFGSLineSearch: 10 00:42:08 -109.249742 0.000686 LBFGSLineSearch: 11 00:42:09 -109.249742 0.000663 LBFGSLineSearch: 12 00:42:10 -109.249742 0.000132 LBFGSLineSearch: 13 00:42:11 -109.249742 0.000063 LBFGSLineSearch: 14 00:42:11 -109.249742 0.000018 LBFGSLineSearch: 15 00:42:11 -109.249742 0.000008 Minimization converged after 15 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:22 -109.792481 0.027137 LBFGSLineSearch: 1 00:42:23 -109.792946 0.011361 LBFGSLineSearch: 2 00:42:23 -109.793046 0.009013 LBFGSLineSearch: 3 00:42:23 -109.793057 0.002563 LBFGSLineSearch: 4 00:42:24 -109.793060 0.002474 LBFGSLineSearch: 5 00:42:25 -109.793061 0.001782 LBFGSLineSearch: 6 00:42:25 -109.793061 0.001614 LBFGSLineSearch: 7 00:42:26 -109.793062 0.001338 LBFGSLineSearch: 8 00:42:27 -109.793062 0.001003 LBFGSLineSearch: 9 00:42:28 -109.793062 0.000682 LBFGSLineSearch: 10 00:42:29 -109.793063 0.000702 LBFGSLineSearch: 11 00:42:31 -109.793063 0.000670 LBFGSLineSearch: 12 00:42:32 -109.793063 0.000138 LBFGSLineSearch: 13 00:42:32 -109.793063 0.000062 LBFGSLineSearch: 14 00:42:33 -109.793063 0.000017 LBFGSLineSearch: 15 00:42:33 -109.793063 0.000008 Minimization converged after 15 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:42 -110.336968 0.027196 LBFGSLineSearch: 1 00:42:43 -110.337436 0.011513 LBFGSLineSearch: 2 00:42:43 -110.337539 0.009127 LBFGSLineSearch: 3 00:42:44 -110.337551 0.002589 LBFGSLineSearch: 4 00:42:44 -110.337554 0.002506 LBFGSLineSearch: 5 00:42:45 -110.337555 0.001813 LBFGSLineSearch: 6 00:42:46 -110.337555 0.001634 LBFGSLineSearch: 7 00:42:47 -110.337556 0.001355 LBFGSLineSearch: 8 00:42:48 -110.337556 0.001172 LBFGSLineSearch: 9 00:42:49 -110.337556 0.000873 LBFGSLineSearch: 10 00:42:49 -110.337557 0.000665 LBFGSLineSearch: 11 00:42:50 -110.337557 0.000537 LBFGSLineSearch: 12 00:42:51 -110.337557 0.000555 LBFGSLineSearch: 13 00:42:51 -110.337557 0.000109 LBFGSLineSearch: 14 00:42:51 -110.337557 0.000044 LBFGSLineSearch: 15 00:42:52 -110.337557 0.000018 LBFGSLineSearch: 16 00:42:52 -110.337557 0.000006 Minimization converged after 16 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:00 -110.882643 0.027254 LBFGSLineSearch: 1 00:43:00 -110.883115 0.011666 LBFGSLineSearch: 2 00:43:00 -110.883221 0.009238 LBFGSLineSearch: 3 00:43:00 -110.883234 0.002616 LBFGSLineSearch: 4 00:43:01 -110.883236 0.002538 LBFGSLineSearch: 5 00:43:01 -110.883237 0.001844 LBFGSLineSearch: 6 00:43:01 -110.883238 0.001654 LBFGSLineSearch: 7 00:43:01 -110.883238 0.001372 LBFGSLineSearch: 8 00:43:01 -110.883238 0.001186 LBFGSLineSearch: 9 00:43:01 -110.883238 0.000881 LBFGSLineSearch: 10 00:43:01 -110.883239 0.000681 LBFGSLineSearch: 11 00:43:01 -110.883239 0.000539 LBFGSLineSearch: 12 00:43:01 -110.883240 0.000564 LBFGSLineSearch: 13 00:43:01 -110.883240 0.000116 LBFGSLineSearch: 14 00:43:02 -110.883240 0.000051 LBFGSLineSearch: 15 00:43:02 -110.883240 0.000016 LBFGSLineSearch: 16 00:43:02 -110.883240 0.000007 Minimization converged after 16 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:12 -111.429522 0.027314 LBFGSLineSearch: 1 00:43:12 -111.429998 0.011822 LBFGSLineSearch: 2 00:43:13 -111.430108 0.009356 LBFGSLineSearch: 3 00:43:13 -111.430120 0.002644 LBFGSLineSearch: 4 00:43:13 -111.430123 0.002572 LBFGSLineSearch: 5 00:43:13 -111.430124 0.001877 LBFGSLineSearch: 6 00:43:13 -111.430125 0.001676 LBFGSLineSearch: 7 00:43:13 -111.430125 0.001390 LBFGSLineSearch: 8 00:43:14 -111.430125 0.001201 LBFGSLineSearch: 9 00:43:14 -111.430125 0.000888 LBFGSLineSearch: 10 00:43:14 -111.430126 0.000700 LBFGSLineSearch: 11 00:43:15 -111.430126 0.000556 LBFGSLineSearch: 12 00:43:15 -111.430126 0.000572 LBFGSLineSearch: 13 00:43:15 -111.430126 0.000121 LBFGSLineSearch: 14 00:43:15 -111.430126 0.000059 LBFGSLineSearch: 15 00:43:16 -111.430126 0.000013 LBFGSLineSearch: 16 00:43:16 -111.430126 0.000007 Minimization converged after 16 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:26 -111.977621 0.027375 LBFGSLineSearch: 1 00:43:26 -111.978100 0.011979 LBFGSLineSearch: 2 00:43:27 -111.978214 0.009480 LBFGSLineSearch: 3 00:43:29 -111.978227 0.002671 LBFGSLineSearch: 4 00:43:29 -111.978230 0.002606 LBFGSLineSearch: 5 00:43:30 -111.978231 0.001912 LBFGSLineSearch: 6 00:43:30 -111.978232 0.001698 LBFGSLineSearch: 7 00:43:31 -111.978232 0.001409 LBFGSLineSearch: 8 00:43:31 -111.978232 0.001217 LBFGSLineSearch: 9 00:43:32 -111.978233 0.000896 LBFGSLineSearch: 10 00:43:33 -111.978234 0.000717 LBFGSLineSearch: 11 00:43:34 -111.978234 0.000572 LBFGSLineSearch: 12 00:43:34 -111.978234 0.000579 LBFGSLineSearch: 13 00:43:35 -111.978234 0.000126 LBFGSLineSearch: 14 00:43:36 -111.978234 0.000067 LBFGSLineSearch: 15 00:43:37 -111.978234 0.000010 LBFGSLineSearch: 16 00:43:38 -111.978234 0.000004 Minimization converged after 16 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:49 -112.526957 0.027438 LBFGSLineSearch: 1 00:43:49 -112.527441 0.012137 LBFGSLineSearch: 2 00:43:49 -112.527559 0.009610 LBFGSLineSearch: 3 00:43:49 -112.527572 0.002699 LBFGSLineSearch: 4 00:43:49 -112.527575 0.002641 LBFGSLineSearch: 5 00:43:49 -112.527576 0.001946 LBFGSLineSearch: 6 00:43:50 -112.527577 0.001721 LBFGSLineSearch: 7 00:43:50 -112.527577 0.001429 LBFGSLineSearch: 8 00:43:50 -112.527577 0.001233 LBFGSLineSearch: 9 00:43:50 -112.527577 0.000904 LBFGSLineSearch: 10 00:43:50 -112.527578 0.000728 LBFGSLineSearch: 11 00:43:50 -112.527578 0.000586 LBFGSLineSearch: 12 00:43:50 -112.527578 0.000588 LBFGSLineSearch: 13 00:43:50 -112.527579 0.000133 LBFGSLineSearch: 14 00:43:50 -112.527579 0.000076 LBFGSLineSearch: 15 00:43:50 -112.527579 0.000012 LBFGSLineSearch: 16 00:43:50 -112.527579 0.000006 Minimization converged after 16 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:03 -113.077548 0.027497 LBFGSLineSearch: 1 00:44:03 -113.078035 0.012299 LBFGSLineSearch: 2 00:44:04 -113.078157 0.009703 LBFGSLineSearch: 3 00:44:04 -113.078171 0.002729 LBFGSLineSearch: 4 00:44:04 -113.078174 0.002673 LBFGSLineSearch: 5 00:44:04 -113.078175 0.001976 LBFGSLineSearch: 6 00:44:04 -113.078176 0.001742 LBFGSLineSearch: 7 00:44:05 -113.078176 0.001447 LBFGSLineSearch: 8 00:44:05 -113.078176 0.001248 LBFGSLineSearch: 9 00:44:05 -113.078176 0.000912 LBFGSLineSearch: 10 00:44:06 -113.078177 0.000765 LBFGSLineSearch: 11 00:44:06 -113.078177 0.000610 LBFGSLineSearch: 12 00:44:07 -113.078177 0.000600 LBFGSLineSearch: 13 00:44:07 -113.078178 0.000139 LBFGSLineSearch: 14 00:44:07 -113.078178 0.000085 LBFGSLineSearch: 15 00:44:07 -113.078178 0.000015 LBFGSLineSearch: 16 00:44:08 -113.078178 0.000008 Minimization converged after 16 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:18 -113.629410 0.027561 LBFGSLineSearch: 1 00:44:19 -113.629901 0.012462 LBFGSLineSearch: 2 00:44:19 -113.630027 0.009839 LBFGSLineSearch: 3 00:44:19 -113.630042 0.002759 LBFGSLineSearch: 4 00:44:19 -113.630044 0.002712 LBFGSLineSearch: 5 00:44:19 -113.630046 0.002015 LBFGSLineSearch: 6 00:44:20 -113.630047 0.001766 LBFGSLineSearch: 7 00:44:20 -113.630047 0.001468 LBFGSLineSearch: 8 00:44:20 -113.630047 0.001265 LBFGSLineSearch: 9 00:44:20 -113.630047 0.000921 LBFGSLineSearch: 10 00:44:20 -113.630048 0.000785 LBFGSLineSearch: 11 00:44:21 -113.630048 0.000629 LBFGSLineSearch: 12 00:44:21 -113.630049 0.000605 LBFGSLineSearch: 13 00:44:22 -113.630049 0.000142 LBFGSLineSearch: 14 00:44:22 -113.630049 0.000092 LBFGSLineSearch: 15 00:44:23 -113.630049 0.000015 LBFGSLineSearch: 16 00:44:23 -113.630049 0.000008 Minimization converged after 16 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:35 -114.182562 0.027625 LBFGSLineSearch: 1 00:44:35 -114.183057 0.012627 LBFGSLineSearch: 2 00:44:36 -114.183188 0.009974 LBFGSLineSearch: 3 00:44:36 -114.183203 0.002789 LBFGSLineSearch: 4 00:44:36 -114.183205 0.002751 LBFGSLineSearch: 5 00:44:36 -114.183207 0.002054 LBFGSLineSearch: 6 00:44:36 -114.183208 0.001791 LBFGSLineSearch: 7 00:44:36 -114.183208 0.001490 LBFGSLineSearch: 8 00:44:36 -114.183208 0.001283 LBFGSLineSearch: 9 00:44:36 -114.183208 0.000929 LBFGSLineSearch: 10 00:44:36 -114.183209 0.000805 LBFGSLineSearch: 11 00:44:37 -114.183210 0.000649 LBFGSLineSearch: 12 00:44:37 -114.183210 0.000612 LBFGSLineSearch: 13 00:44:37 -114.183210 0.000147 LBFGSLineSearch: 14 00:44:37 -114.183210 0.000100 LBFGSLineSearch: 15 00:44:37 -114.183210 0.000020 LBFGSLineSearch: 16 00:44:38 -114.183210 0.000009 Minimization converged after 16 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:49 -114.737022 0.027690 LBFGSLineSearch: 1 00:44:49 -114.737522 0.012794 LBFGSLineSearch: 2 00:44:50 -114.737657 0.010111 LBFGSLineSearch: 3 00:44:50 -114.737672 0.002820 LBFGSLineSearch: 4 00:44:50 -114.737676 0.002790 LBFGSLineSearch: 5 00:44:51 -114.737677 0.002093 LBFGSLineSearch: 6 00:44:51 -114.737678 0.001816 LBFGSLineSearch: 7 00:44:51 -114.737678 0.001512 LBFGSLineSearch: 8 00:44:51 -114.737678 0.001301 LBFGSLineSearch: 9 00:44:51 -114.737678 0.000938 LBFGSLineSearch: 10 00:44:52 -114.737680 0.000827 LBFGSLineSearch: 11 00:44:52 -114.737680 0.000670 LBFGSLineSearch: 12 00:44:52 -114.737680 0.000619 LBFGSLineSearch: 13 00:44:52 -114.737680 0.000152 LBFGSLineSearch: 14 00:44:52 -114.737680 0.000107 LBFGSLineSearch: 15 00:44:52 -114.737680 0.000025 LBFGSLineSearch: 16 00:44:52 -114.737680 0.000010 Minimization converged after 16 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:02 -115.292811 0.027756 LBFGSLineSearch: 1 00:45:03 -115.293314 0.012963 LBFGSLineSearch: 2 00:45:04 -115.293455 0.010251 LBFGSLineSearch: 3 00:45:05 -115.293471 0.002851 LBFGSLineSearch: 4 00:45:05 -115.293474 0.002830 LBFGSLineSearch: 5 00:45:05 -115.293475 0.002133 LBFGSLineSearch: 6 00:45:06 -115.293476 0.001842 LBFGSLineSearch: 7 00:45:06 -115.293477 0.001535 LBFGSLineSearch: 8 00:45:06 -115.293477 0.001320 LBFGSLineSearch: 9 00:45:07 -115.293477 0.000947 LBFGSLineSearch: 10 00:45:07 -115.293478 0.000849 LBFGSLineSearch: 11 00:45:07 -115.293478 0.000692 LBFGSLineSearch: 12 00:45:07 -115.293478 0.000626 LBFGSLineSearch: 13 00:45:07 -115.293478 0.000157 LBFGSLineSearch: 14 00:45:08 -115.293478 0.000114 LBFGSLineSearch: 15 00:45:08 -115.293478 0.000029 LBFGSLineSearch: 16 00:45:08 -115.293478 0.000010 LBFGSLineSearch: 17 00:45:09 -115.293478 0.000000 Minimization converged after 17 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:18 -115.849948 0.027823 LBFGSLineSearch: 1 00:45:19 -115.850455 0.013132 LBFGSLineSearch: 2 00:45:19 -115.850601 0.010400 LBFGSLineSearch: 3 00:45:19 -115.850617 0.002881 LBFGSLineSearch: 4 00:45:19 -115.850620 0.002869 LBFGSLineSearch: 5 00:45:19 -115.850622 0.002173 LBFGSLineSearch: 6 00:45:19 -115.850623 0.001870 LBFGSLineSearch: 7 00:45:19 -115.850623 0.001559 LBFGSLineSearch: 8 00:45:20 -115.850623 0.001339 LBFGSLineSearch: 9 00:45:20 -115.850623 0.000956 LBFGSLineSearch: 10 00:45:20 -115.850625 0.000857 LBFGSLineSearch: 11 00:45:21 -115.850625 0.000706 LBFGSLineSearch: 12 00:45:21 -115.850625 0.000636 LBFGSLineSearch: 13 00:45:21 -115.850625 0.000165 LBFGSLineSearch: 14 00:45:21 -115.850625 0.000124 LBFGSLineSearch: 15 00:45:21 -115.850625 0.000032 LBFGSLineSearch: 16 00:45:22 -115.850625 0.000010 LBFGSLineSearch: 17 00:45:22 -115.850625 0.000000 Minimization converged after 17 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:32 -116.408453 0.027891 LBFGSLineSearch: 1 00:45:33 -116.409104 0.013716 LBFGSLineSearch: 2 00:45:33 -116.409133 0.004123 LBFGSLineSearch: 3 00:45:33 -116.409138 0.001415 LBFGSLineSearch: 4 00:45:33 -116.409138 0.001400 LBFGSLineSearch: 5 00:45:33 -116.409139 0.001347 LBFGSLineSearch: 6 00:45:33 -116.409139 0.001149 LBFGSLineSearch: 7 00:45:33 -116.409140 0.000688 LBFGSLineSearch: 8 00:45:34 -116.409140 0.000905 LBFGSLineSearch: 9 00:45:34 -116.409140 0.000847 LBFGSLineSearch: 10 00:45:34 -116.409140 0.000346 LBFGSLineSearch: 11 00:45:34 -116.409140 0.000056 LBFGSLineSearch: 12 00:45:34 -116.409140 0.000007 Minimization converged after 12 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:44 -116.968347 0.027963 LBFGSLineSearch: 1 00:45:45 -116.969008 0.013886 LBFGSLineSearch: 2 00:45:45 -116.969038 0.004192 LBFGSLineSearch: 3 00:45:46 -116.969043 0.001436 LBFGSLineSearch: 4 00:45:46 -116.969044 0.001421 LBFGSLineSearch: 5 00:45:47 -116.969044 0.001365 LBFGSLineSearch: 6 00:45:48 -116.969044 0.001151 LBFGSLineSearch: 7 00:45:49 -116.969045 0.000666 LBFGSLineSearch: 8 00:45:49 -116.969046 0.000922 LBFGSLineSearch: 9 00:45:50 -116.969046 0.000837 LBFGSLineSearch: 10 00:45:51 -116.969046 0.000344 LBFGSLineSearch: 11 00:45:52 -116.969046 0.000058 LBFGSLineSearch: 12 00:45:52 -116.969046 0.000001 Minimization converged after 12 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:01 -117.529653 0.028031 LBFGSLineSearch: 1 00:46:01 -117.530324 0.014054 LBFGSLineSearch: 2 00:46:01 -117.530355 0.004234 LBFGSLineSearch: 3 00:46:02 -117.530361 0.001455 LBFGSLineSearch: 4 00:46:02 -117.530361 0.001440 LBFGSLineSearch: 5 00:46:02 -117.530361 0.001383 LBFGSLineSearch: 6 00:46:02 -117.530362 0.001172 LBFGSLineSearch: 7 00:46:03 -117.530363 0.000671 LBFGSLineSearch: 8 00:46:03 -117.530363 0.000928 LBFGSLineSearch: 9 00:46:04 -117.530363 0.000844 LBFGSLineSearch: 10 00:46:04 -117.530363 0.000351 LBFGSLineSearch: 11 00:46:04 -117.530363 0.000059 LBFGSLineSearch: 12 00:46:04 -117.530363 0.000002 Minimization converged after 12 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:15 -118.092394 0.028102 LBFGSLineSearch: 1 00:46:15 -118.093075 0.014226 LBFGSLineSearch: 2 00:46:15 -118.093106 0.004290 LBFGSLineSearch: 3 00:46:16 -118.093113 0.001476 LBFGSLineSearch: 4 00:46:16 -118.093113 0.001460 LBFGSLineSearch: 5 00:46:16 -118.093113 0.001402 LBFGSLineSearch: 6 00:46:17 -118.093114 0.001189 LBFGSLineSearch: 7 00:46:17 -118.093114 0.000689 LBFGSLineSearch: 8 00:46:17 -118.093115 0.000939 LBFGSLineSearch: 9 00:46:17 -118.093115 0.000846 LBFGSLineSearch: 10 00:46:17 -118.093115 0.000354 LBFGSLineSearch: 11 00:46:18 -118.093115 0.000061 LBFGSLineSearch: 12 00:46:18 -118.093115 0.000002 Minimization converged after 12 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:26 -118.656592 0.028175 LBFGSLineSearch: 1 00:46:27 -118.657284 0.014406 LBFGSLineSearch: 2 00:46:28 -118.657316 0.004349 LBFGSLineSearch: 3 00:46:28 -118.657323 0.001497 LBFGSLineSearch: 4 00:46:29 -118.657323 0.001482 LBFGSLineSearch: 5 00:46:29 -118.657323 0.001422 LBFGSLineSearch: 6 00:46:30 -118.657324 0.001206 LBFGSLineSearch: 7 00:46:31 -118.657325 0.000704 LBFGSLineSearch: 8 00:46:31 -118.657325 0.000950 LBFGSLineSearch: 9 00:46:32 -118.657325 0.000847 LBFGSLineSearch: 10 00:46:33 -118.657325 0.000356 LBFGSLineSearch: 11 00:46:34 -118.657325 0.000063 LBFGSLineSearch: 12 00:46:34 -118.657325 0.000002 Minimization converged after 12 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:42 -119.222272 0.028248 LBFGSLineSearch: 1 00:46:44 -119.222975 0.014592 LBFGSLineSearch: 2 00:46:44 -119.223008 0.004411 LBFGSLineSearch: 3 00:46:45 -119.223015 0.001519 LBFGSLineSearch: 4 00:46:46 -119.223015 0.001504 LBFGSLineSearch: 5 00:46:47 -119.223015 0.001443 LBFGSLineSearch: 6 00:46:47 -119.223016 0.001219 LBFGSLineSearch: 7 00:46:48 -119.223017 0.000733 LBFGSLineSearch: 8 00:46:48 -119.223017 0.000968 LBFGSLineSearch: 9 00:46:49 -119.223018 0.000830 LBFGSLineSearch: 10 00:46:50 -119.223018 0.000360 LBFGSLineSearch: 11 00:46:51 -119.223018 0.000064 LBFGSLineSearch: 12 00:46:51 -119.223018 0.000016 LBFGSLineSearch: 13 00:46:52 -119.223018 0.000000 Minimization converged after 13 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:01 -119.789460 0.028322 LBFGSLineSearch: 1 00:47:02 -119.790173 0.014781 LBFGSLineSearch: 2 00:47:02 -119.790208 0.004473 LBFGSLineSearch: 3 00:47:03 -119.790215 0.001541 LBFGSLineSearch: 4 00:47:03 -119.790215 0.001526 LBFGSLineSearch: 5 00:47:04 -119.790215 0.001466 LBFGSLineSearch: 6 00:47:04 -119.790216 0.001236 LBFGSLineSearch: 7 00:47:05 -119.790217 0.000772 LBFGSLineSearch: 8 00:47:05 -119.790217 0.000977 LBFGSLineSearch: 9 00:47:05 -119.790218 0.000888 LBFGSLineSearch: 10 00:47:06 -119.790218 0.000361 LBFGSLineSearch: 11 00:47:06 -119.790218 0.000156 LBFGSLineSearch: 12 00:47:06 -119.790218 0.000053 LBFGSLineSearch: 13 00:47:07 -119.790218 0.000027 LBFGSLineSearch: 14 00:47:08 -119.790218 0.000000 Minimization converged after 14 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:16 -120.358180 0.028398 LBFGSLineSearch: 1 00:47:17 -120.358906 0.014979 LBFGSLineSearch: 2 00:47:18 -120.358942 0.004538 LBFGSLineSearch: 3 00:47:18 -120.358949 0.001564 LBFGSLineSearch: 4 00:47:19 -120.358949 0.001550 LBFGSLineSearch: 5 00:47:20 -120.358949 0.001491 LBFGSLineSearch: 6 00:47:20 -120.358950 0.001254 LBFGSLineSearch: 7 00:47:21 -120.358951 0.000805 LBFGSLineSearch: 8 00:47:22 -120.358951 0.000911 LBFGSLineSearch: 9 00:47:23 -120.358951 0.000935 LBFGSLineSearch: 10 00:47:23 -120.358951 0.000579 LBFGSLineSearch: 11 00:47:24 -120.358952 0.000315 LBFGSLineSearch: 12 00:47:25 -120.358952 0.000050 LBFGSLineSearch: 13 00:47:25 -120.358952 0.000037 LBFGSLineSearch: 14 00:47:26 -120.358952 0.000000 Minimization converged after 14 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:34 -120.928461 0.028476 LBFGSLineSearch: 1 00:47:35 -120.929198 0.015182 LBFGSLineSearch: 2 00:47:35 -120.929236 0.004606 LBFGSLineSearch: 3 00:47:35 -120.929243 0.001589 LBFGSLineSearch: 4 00:47:38 -120.929243 0.001575 LBFGSLineSearch: 5 00:47:38 -120.929244 0.001516 LBFGSLineSearch: 6 00:47:39 -120.929244 0.001304 LBFGSLineSearch: 7 00:47:39 -120.929245 0.000836 LBFGSLineSearch: 8 00:47:39 -120.929246 0.001133 LBFGSLineSearch: 9 00:47:39 -120.929246 0.000539 LBFGSLineSearch: 10 00:47:40 -120.929246 0.000360 LBFGSLineSearch: 11 00:47:40 -120.929246 0.000073 LBFGSLineSearch: 12 00:47:41 -120.929246 0.000004 Minimization converged after 12 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:50 -121.500330 0.028555 LBFGSLineSearch: 1 00:47:51 -121.501080 0.015431 LBFGSLineSearch: 2 00:47:51 -121.501119 0.004675 LBFGSLineSearch: 3 00:47:52 -121.501127 0.001614 LBFGSLineSearch: 4 00:47:53 -121.501127 0.001601 LBFGSLineSearch: 5 00:47:53 -121.501127 0.001542 LBFGSLineSearch: 6 00:47:53 -121.501128 0.001344 LBFGSLineSearch: 7 00:47:54 -121.501129 0.000874 LBFGSLineSearch: 8 00:47:54 -121.501129 0.001060 LBFGSLineSearch: 9 00:47:55 -121.501130 0.000334 LBFGSLineSearch: 10 00:47:55 -121.501130 0.000368 LBFGSLineSearch: 11 00:47:56 -121.501130 0.000070 LBFGSLineSearch: 12 00:47:56 -121.501130 0.000040 LBFGSLineSearch: 13 00:47:57 -121.501130 0.000000 Minimization converged after 13 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:06 -122.073817 0.028634 LBFGSLineSearch: 1 00:48:07 -122.074580 0.015614 LBFGSLineSearch: 2 00:48:07 -122.074620 0.004749 LBFGSLineSearch: 3 00:48:07 -122.074628 0.001640 LBFGSLineSearch: 4 00:48:08 -122.074629 0.001628 LBFGSLineSearch: 5 00:48:08 -122.074629 0.001569 LBFGSLineSearch: 6 00:48:08 -122.074629 0.001379 LBFGSLineSearch: 7 00:48:09 -122.074630 0.000932 LBFGSLineSearch: 8 00:48:09 -122.074631 0.001052 LBFGSLineSearch: 9 00:48:11 -122.074631 0.000404 LBFGSLineSearch: 10 00:48:12 -122.074631 0.000377 LBFGSLineSearch: 11 00:48:12 -122.074631 0.000161 LBFGSLineSearch: 12 00:48:13 -122.074631 0.000054 LBFGSLineSearch: 13 00:48:13 -122.074631 0.000000 Minimization converged after 13 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:22 -122.648952 0.028716 LBFGSLineSearch: 1 00:48:23 -122.649728 0.015841 LBFGSLineSearch: 2 00:48:24 -122.649770 0.004824 LBFGSLineSearch: 3 00:48:25 -122.649778 0.001667 LBFGSLineSearch: 4 00:48:25 -122.649779 0.001657 LBFGSLineSearch: 5 00:48:25 -122.649779 0.001597 LBFGSLineSearch: 6 00:48:25 -122.649780 0.001404 LBFGSLineSearch: 7 00:48:26 -122.649780 0.000973 LBFGSLineSearch: 8 00:48:26 -122.649781 0.001064 LBFGSLineSearch: 9 00:48:27 -122.649782 0.000401 LBFGSLineSearch: 10 00:48:27 -122.649782 0.000366 LBFGSLineSearch: 11 00:48:28 -122.649782 0.000165 LBFGSLineSearch: 12 00:48:28 -122.649782 0.000058 LBFGSLineSearch: 13 00:48:29 -122.649782 0.000000 Minimization converged after 13 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:39 -123.225767 0.028799 LBFGSLineSearch: 1 00:48:40 -123.226525 0.016080 LBFGSLineSearch: 2 00:48:41 -123.226549 0.011536 LBFGSLineSearch: 3 00:48:41 -123.226563 0.006744 LBFGSLineSearch: 4 00:48:41 -123.226570 0.003070 LBFGSLineSearch: 5 00:48:42 -123.226572 0.002368 LBFGSLineSearch: 6 00:48:42 -123.226574 0.002653 LBFGSLineSearch: 7 00:48:42 -123.226575 0.002991 LBFGSLineSearch: 8 00:48:42 -123.226576 0.001943 LBFGSLineSearch: 9 00:48:42 -123.226580 0.001845 LBFGSLineSearch: 10 00:48:42 -123.226581 0.000802 LBFGSLineSearch: 11 00:48:42 -123.226581 0.000613 LBFGSLineSearch: 12 00:48:43 -123.226581 0.000355 LBFGSLineSearch: 13 00:48:43 -123.226582 0.000168 LBFGSLineSearch: 14 00:48:43 -123.226582 0.000050 LBFGSLineSearch: 15 00:48:43 -123.226582 0.000020 LBFGSLineSearch: 16 00:48:43 -123.226582 0.000000 Minimization converged after 16 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:54 -123.804137 0.028878 LBFGSLineSearch: 1 00:48:54 -123.804664 0.013846 LBFGSLineSearch: 2 00:48:54 -123.804814 0.011110 LBFGSLineSearch: 3 00:48:55 -123.804842 0.006406 LBFGSLineSearch: 4 00:48:55 -123.804847 0.004260 LBFGSLineSearch: 5 00:48:55 -123.804848 0.004126 LBFGSLineSearch: 6 00:48:56 -123.804850 0.004522 LBFGSLineSearch: 7 00:48:58 -123.804853 0.002867 LBFGSLineSearch: 8 00:48:58 -123.804857 0.002638 LBFGSLineSearch: 9 00:48:59 -123.804859 0.002328 LBFGSLineSearch: 10 00:49:00 -123.804861 0.003012 LBFGSLineSearch: 11 00:49:00 -123.804865 0.000967 LBFGSLineSearch: 12 00:49:00 -123.804866 0.000348 LBFGSLineSearch: 13 00:49:00 -123.804866 0.000231 LBFGSLineSearch: 14 00:49:01 -123.804866 0.000075 LBFGSLineSearch: 15 00:49:01 -123.804866 0.000019 LBFGSLineSearch: 16 00:49:02 -123.804866 0.000008 Minimization converged after 16 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:49:10 -124.383883 0.028951 LBFGSLineSearch: 1 00:49:11 -124.384415 0.014022 LBFGSLineSearch: 2 00:49:11 -124.384569 0.011339 LBFGSLineSearch: 3 00:49:12 -124.384599 0.006536 LBFGSLineSearch: 4 00:49:12 -124.384604 0.004352 LBFGSLineSearch: 5 00:49:12 -124.384605 0.004167 LBFGSLineSearch: 6 00:49:13 -124.384607 0.004579 LBFGSLineSearch: 7 00:49:14 -124.384610 0.002919 LBFGSLineSearch: 8 00:49:14 -124.384614 0.002692 LBFGSLineSearch: 9 00:49:14 -124.384616 0.002381 LBFGSLineSearch: 10 00:49:15 -124.384618 0.003063 LBFGSLineSearch: 11 00:49:16 -124.384623 0.001006 LBFGSLineSearch: 12 00:49:16 -124.384623 0.000360 LBFGSLineSearch: 13 00:49:16 -124.384623 0.000237 LBFGSLineSearch: 14 00:49:16 -124.384623 0.000086 LBFGSLineSearch: 15 00:49:16 -124.384623 0.000020 LBFGSLineSearch: 16 00:49:16 -124.384623 0.000011 LBFGSLineSearch: 17 00:49:16 -124.384623 0.000000 Minimization converged after 17 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:49:24 -124.965125 0.029025 LBFGSLineSearch: 1 00:49:25 -124.965662 0.014194 LBFGSLineSearch: 2 00:49:25 -124.965822 0.011550 LBFGSLineSearch: 3 00:49:25 -124.965853 0.006667 LBFGSLineSearch: 4 00:49:25 -124.965858 0.004445 LBFGSLineSearch: 5 00:49:25 -124.965860 0.004206 LBFGSLineSearch: 6 00:49:25 -124.965861 0.004638 LBFGSLineSearch: 7 00:49:26 -124.965864 0.002976 LBFGSLineSearch: 8 00:49:26 -124.965869 0.002751 LBFGSLineSearch: 9 00:49:26 -124.965870 0.002439 LBFGSLineSearch: 10 00:49:26 -124.965873 0.003124 LBFGSLineSearch: 11 00:49:27 -124.965877 0.001036 LBFGSLineSearch: 12 00:49:27 -124.965878 0.000380 LBFGSLineSearch: 13 00:49:27 -124.965878 0.000239 LBFGSLineSearch: 14 00:49:27 -124.965878 0.000084 LBFGSLineSearch: 15 00:49:28 -124.965878 0.000020 LBFGSLineSearch: 16 00:49:29 -124.965878 0.000011 LBFGSLineSearch: 17 00:49:29 -124.965878 0.000000 Minimization converged after 17 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:49:37 -125.547889 0.029101 LBFGSLineSearch: 1 00:49:38 -125.548431 0.014373 LBFGSLineSearch: 2 00:49:38 -125.548596 0.011780 LBFGSLineSearch: 3 00:49:39 -125.548628 0.006805 LBFGSLineSearch: 4 00:49:39 -125.548634 0.004542 LBFGSLineSearch: 5 00:49:39 -125.548636 0.004248 LBFGSLineSearch: 6 00:49:40 -125.548637 0.004698 LBFGSLineSearch: 7 00:49:40 -125.548640 0.003031 LBFGSLineSearch: 8 00:49:40 -125.548645 0.002809 LBFGSLineSearch: 9 00:49:41 -125.548647 0.002495 LBFGSLineSearch: 10 00:49:41 -125.548649 0.003180 LBFGSLineSearch: 11 00:49:42 -125.548654 0.001072 LBFGSLineSearch: 12 00:49:42 -125.548654 0.000397 LBFGSLineSearch: 13 00:49:42 -125.548654 0.000243 LBFGSLineSearch: 14 00:49:42 -125.548654 0.000089 LBFGSLineSearch: 15 00:49:42 -125.548654 0.000020 LBFGSLineSearch: 16 00:49:43 -125.548654 0.000011 LBFGSLineSearch: 17 00:49:43 -125.548654 0.000000 Minimization converged after 17 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:49:52 -126.132200 0.029177 LBFGSLineSearch: 1 00:49:52 -126.132746 0.014554 LBFGSLineSearch: 2 00:49:52 -126.132917 0.012016 LBFGSLineSearch: 3 00:49:52 -126.132951 0.006947 LBFGSLineSearch: 4 00:49:52 -126.132957 0.004643 LBFGSLineSearch: 5 00:49:53 -126.132959 0.004291 LBFGSLineSearch: 6 00:49:53 -126.132961 0.004760 LBFGSLineSearch: 7 00:49:53 -126.132964 0.003087 LBFGSLineSearch: 8 00:49:53 -126.132968 0.002868 LBFGSLineSearch: 9 00:49:53 -126.132970 0.002554 LBFGSLineSearch: 10 00:49:53 -126.132972 0.003236 LBFGSLineSearch: 11 00:49:54 -126.132977 0.001109 LBFGSLineSearch: 12 00:49:54 -126.132978 0.000415 LBFGSLineSearch: 13 00:49:54 -126.132978 0.000246 LBFGSLineSearch: 14 00:49:54 -126.132978 0.000094 LBFGSLineSearch: 15 00:49:54 -126.132978 0.000020 LBFGSLineSearch: 16 00:49:54 -126.132978 0.000012 LBFGSLineSearch: 17 00:49:55 -126.132978 0.000000 Minimization converged after 17 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:04 -126.718084 0.029255 LBFGSLineSearch: 1 00:50:04 -126.718635 0.014738 LBFGSLineSearch: 2 00:50:04 -126.718812 0.012260 LBFGSLineSearch: 3 00:50:04 -126.718848 0.007096 LBFGSLineSearch: 4 00:50:04 -126.718854 0.004747 LBFGSLineSearch: 5 00:50:04 -126.718856 0.004336 LBFGSLineSearch: 6 00:50:05 -126.718858 0.004824 LBFGSLineSearch: 7 00:50:05 -126.718861 0.003143 LBFGSLineSearch: 8 00:50:05 -126.718865 0.002927 LBFGSLineSearch: 9 00:50:05 -126.718867 0.002613 LBFGSLineSearch: 10 00:50:05 -126.718870 0.003293 LBFGSLineSearch: 11 00:50:05 -126.718875 0.001147 LBFGSLineSearch: 12 00:50:05 -126.718876 0.000435 LBFGSLineSearch: 13 00:50:05 -126.718876 0.000250 LBFGSLineSearch: 14 00:50:05 -126.718876 0.000100 LBFGSLineSearch: 15 00:50:05 -126.718876 0.000019 LBFGSLineSearch: 16 00:50:05 -126.718876 0.000012 LBFGSLineSearch: 17 00:50:05 -126.718876 0.000000 Minimization converged after 17 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:14 -127.305569 0.029335 LBFGSLineSearch: 1 00:50:16 -127.306125 0.014925 LBFGSLineSearch: 2 00:50:16 -127.306308 0.012511 LBFGSLineSearch: 3 00:50:16 -127.306345 0.007250 LBFGSLineSearch: 4 00:50:16 -127.306352 0.004855 LBFGSLineSearch: 5 00:50:17 -127.306354 0.004381 LBFGSLineSearch: 6 00:50:18 -127.306356 0.004890 LBFGSLineSearch: 7 00:50:18 -127.306359 0.003201 LBFGSLineSearch: 8 00:50:18 -127.306364 0.002988 LBFGSLineSearch: 9 00:50:18 -127.306366 0.002674 LBFGSLineSearch: 10 00:50:18 -127.306368 0.003350 LBFGSLineSearch: 11 00:50:19 -127.306374 0.001186 LBFGSLineSearch: 12 00:50:20 -127.306374 0.000455 LBFGSLineSearch: 13 00:50:20 -127.306375 0.000254 LBFGSLineSearch: 14 00:50:21 -127.306375 0.000106 LBFGSLineSearch: 15 00:50:21 -127.306375 0.000018 LBFGSLineSearch: 16 00:50:21 -127.306375 0.000011 LBFGSLineSearch: 17 00:50:21 -127.306375 0.000000 Minimization converged after 17 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:29 -127.894684 0.029415 LBFGSLineSearch: 1 00:50:29 -127.895245 0.015116 LBFGSLineSearch: 2 00:50:30 -127.895434 0.012770 LBFGSLineSearch: 3 00:50:30 -127.895473 0.007410 LBFGSLineSearch: 4 00:50:30 -127.895480 0.004967 LBFGSLineSearch: 5 00:50:30 -127.895482 0.004429 LBFGSLineSearch: 6 00:50:31 -127.895484 0.004958 LBFGSLineSearch: 7 00:50:31 -127.895488 0.003260 LBFGSLineSearch: 8 00:50:31 -127.895492 0.003050 LBFGSLineSearch: 9 00:50:31 -127.895494 0.002736 LBFGSLineSearch: 10 00:50:32 -127.895497 0.003407 LBFGSLineSearch: 11 00:50:32 -127.895502 0.001227 LBFGSLineSearch: 12 00:50:32 -127.895503 0.000476 LBFGSLineSearch: 13 00:50:32 -127.895503 0.000257 LBFGSLineSearch: 14 00:50:32 -127.895503 0.000113 LBFGSLineSearch: 15 00:50:33 -127.895503 0.000017 LBFGSLineSearch: 16 00:50:33 -127.895503 0.000010 LBFGSLineSearch: 17 00:50:33 -127.895503 0.000000 Minimization converged after 17 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:41 -128.485457 0.029498 LBFGSLineSearch: 1 00:50:42 -128.486023 0.015310 LBFGSLineSearch: 2 00:50:42 -128.486220 0.013037 LBFGSLineSearch: 3 00:50:43 -128.486261 0.007577 LBFGSLineSearch: 4 00:50:43 -128.486268 0.005084 LBFGSLineSearch: 5 00:50:44 -128.486270 0.004477 LBFGSLineSearch: 6 00:50:44 -128.486272 0.005029 LBFGSLineSearch: 7 00:50:45 -128.486276 0.003320 LBFGSLineSearch: 8 00:50:45 -128.486281 0.003113 LBFGSLineSearch: 9 00:50:45 -128.486283 0.002800 LBFGSLineSearch: 10 00:50:45 -128.486285 0.003465 LBFGSLineSearch: 11 00:50:46 -128.486291 0.001269 LBFGSLineSearch: 12 00:50:46 -128.486292 0.000498 LBFGSLineSearch: 13 00:50:46 -128.486292 0.000261 LBFGSLineSearch: 14 00:50:46 -128.486292 0.000119 LBFGSLineSearch: 15 00:50:47 -128.486292 0.000015 LBFGSLineSearch: 16 00:50:47 -128.486292 0.000009 Minimization converged after 16 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:54 -129.077921 0.029582 LBFGSLineSearch: 1 00:50:54 -129.078493 0.015512 LBFGSLineSearch: 2 00:50:54 -129.078696 0.013354 LBFGSLineSearch: 3 00:50:55 -129.078739 0.007744 LBFGSLineSearch: 4 00:50:55 -129.078747 0.005201 LBFGSLineSearch: 5 00:50:56 -129.078749 0.004529 LBFGSLineSearch: 6 00:50:56 -129.078751 0.005100 LBFGSLineSearch: 7 00:50:56 -129.078755 0.003378 LBFGSLineSearch: 8 00:50:56 -129.078760 0.003176 LBFGSLineSearch: 9 00:50:57 -129.078762 0.002866 LBFGSLineSearch: 10 00:50:57 -129.078764 0.003521 LBFGSLineSearch: 11 00:50:57 -129.078771 0.001317 LBFGSLineSearch: 12 00:50:57 -129.078772 0.000520 LBFGSLineSearch: 13 00:50:57 -129.078772 0.000262 LBFGSLineSearch: 14 00:50:58 -129.078772 0.000126 LBFGSLineSearch: 15 00:50:58 -129.078772 0.000011 LBFGSLineSearch: 16 00:50:58 -129.078772 0.000006 Minimization converged after 16 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:05 -129.672108 0.029667 LBFGSLineSearch: 1 00:51:06 -129.672685 0.015711 LBFGSLineSearch: 2 00:51:07 -129.672896 0.013625 LBFGSLineSearch: 3 00:51:08 -129.672941 0.007927 LBFGSLineSearch: 4 00:51:08 -129.672949 0.005329 LBFGSLineSearch: 5 00:51:09 -129.672951 0.004581 LBFGSLineSearch: 6 00:51:10 -129.672954 0.005176 LBFGSLineSearch: 7 00:51:10 -129.672958 0.003442 LBFGSLineSearch: 8 00:51:10 -129.672963 0.003242 LBFGSLineSearch: 9 00:51:11 -129.672965 0.002933 LBFGSLineSearch: 10 00:51:11 -129.672967 0.003582 LBFGSLineSearch: 11 00:51:11 -129.672974 0.001360 LBFGSLineSearch: 12 00:51:11 -129.672975 0.000546 LBFGSLineSearch: 13 00:51:11 -129.672975 0.000267 LBFGSLineSearch: 14 00:51:11 -129.672975 0.000133 LBFGSLineSearch: 15 00:51:11 -129.672975 0.000060 LBFGSLineSearch: 16 00:51:12 -129.672975 0.000003 Minimization converged after 16 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:19 -130.268051 0.029754 LBFGSLineSearch: 1 00:51:19 -130.268792 0.021159 LBFGSLineSearch: 2 00:51:20 -130.268906 0.007063 LBFGSLineSearch: 3 00:51:20 -130.268913 0.004262 LBFGSLineSearch: 4 00:51:20 -130.268915 0.004322 LBFGSLineSearch: 5 00:51:21 -130.268921 0.003580 LBFGSLineSearch: 6 00:51:21 -130.268931 0.001416 LBFGSLineSearch: 7 00:51:22 -130.268932 0.001840 LBFGSLineSearch: 8 00:51:22 -130.268934 0.001771 LBFGSLineSearch: 9 00:51:22 -130.268936 0.000567 LBFGSLineSearch: 10 00:51:22 -130.268936 0.000009 Minimization converged after 10 steps. Pressure: -26.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:30 -130.865787 0.029844 LBFGSLineSearch: 1 00:51:30 -130.866539 0.021524 LBFGSLineSearch: 2 00:51:31 -130.866658 0.007161 LBFGSLineSearch: 3 00:51:31 -130.866665 0.004313 LBFGSLineSearch: 4 00:51:31 -130.866668 0.004359 LBFGSLineSearch: 5 00:51:31 -130.866674 0.003649 LBFGSLineSearch: 6 00:51:31 -130.866684 0.001454 LBFGSLineSearch: 7 00:51:31 -130.866686 0.001902 LBFGSLineSearch: 8 00:51:31 -130.866687 0.001849 LBFGSLineSearch: 9 00:51:31 -130.866689 0.000560 LBFGSLineSearch: 10 00:51:31 -130.866689 0.000020 LBFGSLineSearch: 11 00:51:32 -130.866689 0.000011 LBFGSLineSearch: 12 00:51:32 -130.866689 0.000000 Minimization converged after 12 steps. Pressure: -27.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:38 -131.465351 0.029933 LBFGSLineSearch: 1 00:51:39 -131.466117 0.021745 LBFGSLineSearch: 2 00:51:40 -131.466241 0.007263 LBFGSLineSearch: 3 00:51:41 -131.466248 0.004365 LBFGSLineSearch: 4 00:51:41 -131.466250 0.004405 LBFGSLineSearch: 5 00:51:42 -131.466257 0.003719 LBFGSLineSearch: 6 00:51:42 -131.466268 0.001530 LBFGSLineSearch: 7 00:51:42 -131.466269 0.001947 LBFGSLineSearch: 8 00:51:43 -131.466271 0.001919 LBFGSLineSearch: 9 00:51:43 -131.466273 0.000577 LBFGSLineSearch: 10 00:51:43 -131.466273 0.000032 LBFGSLineSearch: 11 00:51:44 -131.466273 0.000016 LBFGSLineSearch: 12 00:51:44 -131.466273 0.000000 Minimization converged after 12 steps. Pressure: -27.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:53 -132.066784 0.030026 LBFGSLineSearch: 1 00:51:55 -132.067563 0.022066 LBFGSLineSearch: 2 00:51:56 -132.067692 0.007367 LBFGSLineSearch: 3 00:51:57 -132.067700 0.004419 LBFGSLineSearch: 4 00:51:59 -132.067702 0.004451 LBFGSLineSearch: 5 00:52:00 -132.067709 0.003856 LBFGSLineSearch: 6 00:52:00 -132.067712 0.003308 LBFGSLineSearch: 7 00:52:01 -132.067721 0.002348 LBFGSLineSearch: 8 00:52:01 -132.067722 0.001924 LBFGSLineSearch: 9 00:52:01 -132.067724 0.001274 LBFGSLineSearch: 10 00:52:02 -132.067725 0.000501 LBFGSLineSearch: 11 00:52:02 -132.067726 0.000038 LBFGSLineSearch: 12 00:52:02 -132.067726 0.000029 LBFGSLineSearch: 13 00:52:02 -132.067726 0.000000 Minimization converged after 13 steps. Pressure: -28.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:52:10 -132.670126 0.030120 LBFGSLineSearch: 1 00:52:11 -132.670919 0.022399 LBFGSLineSearch: 2 00:52:12 -132.671054 0.007475 LBFGSLineSearch: 3 00:52:13 -132.671062 0.004475 LBFGSLineSearch: 4 00:52:14 -132.671064 0.004500 LBFGSLineSearch: 5 00:52:14 -132.671071 0.003979 LBFGSLineSearch: 6 00:52:14 -132.671073 0.003409 LBFGSLineSearch: 7 00:52:14 -132.671084 0.002172 LBFGSLineSearch: 8 00:52:14 -132.671088 0.000756 LBFGSLineSearch: 9 00:52:14 -132.671088 0.000397 LBFGSLineSearch: 10 00:52:14 -132.671088 0.000083 LBFGSLineSearch: 11 00:52:14 -132.671088 0.000016 LBFGSLineSearch: 12 00:52:15 -132.671088 0.000000 Minimization converged after 12 steps. Pressure: -28.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:52:24 -133.275421 0.030217 LBFGSLineSearch: 1 00:52:25 -133.276227 0.022745 LBFGSLineSearch: 2 00:52:25 -133.276368 0.007587 LBFGSLineSearch: 3 00:52:25 -133.276377 0.004533 LBFGSLineSearch: 4 00:52:25 -133.276379 0.004553 LBFGSLineSearch: 5 00:52:25 -133.276387 0.004090 LBFGSLineSearch: 6 00:52:25 -133.276388 0.003614 LBFGSLineSearch: 7 00:52:25 -133.276400 0.002238 LBFGSLineSearch: 8 00:52:26 -133.276404 0.000787 LBFGSLineSearch: 9 00:52:26 -133.276404 0.000467 LBFGSLineSearch: 10 00:52:26 -133.276405 0.000107 LBFGSLineSearch: 11 00:52:26 -133.276405 0.000022 LBFGSLineSearch: 12 00:52:27 -133.276405 0.000000 Minimization converged after 12 steps. Pressure: -29.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:52:34 -133.882712 0.030315 LBFGSLineSearch: 1 00:52:34 -133.883534 0.023105 LBFGSLineSearch: 2 00:52:35 -133.883682 0.007703 LBFGSLineSearch: 3 00:52:35 -133.883690 0.004594 LBFGSLineSearch: 4 00:52:35 -133.883693 0.004609 LBFGSLineSearch: 5 00:52:36 -133.883700 0.004193 LBFGSLineSearch: 6 00:52:37 -133.883702 0.003916 LBFGSLineSearch: 7 00:52:37 -133.883705 0.003873 LBFGSLineSearch: 8 00:52:37 -133.883715 0.001566 LBFGSLineSearch: 9 00:52:37 -133.883716 0.001965 LBFGSLineSearch: 10 00:52:37 -133.883718 0.001700 LBFGSLineSearch: 11 00:52:38 -133.883719 0.000454 LBFGSLineSearch: 12 00:52:38 -133.883720 0.000081 LBFGSLineSearch: 13 00:52:39 -133.883720 0.000011 LBFGSLineSearch: 14 00:52:39 -133.883720 0.000000 Minimization converged after 14 steps. Pressure: -29.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:52:46 -134.492050 0.030417 LBFGSLineSearch: 1 00:52:46 -134.492886 0.023480 LBFGSLineSearch: 2 00:52:46 -134.493042 0.007825 LBFGSLineSearch: 3 00:52:46 -134.493051 0.004657 LBFGSLineSearch: 4 00:52:47 -134.493054 0.004667 LBFGSLineSearch: 5 00:52:47 -134.493061 0.004290 LBFGSLineSearch: 6 00:52:47 -134.493063 0.003997 LBFGSLineSearch: 7 00:52:48 -134.493066 0.003886 LBFGSLineSearch: 8 00:52:49 -134.493076 0.001570 LBFGSLineSearch: 9 00:52:49 -134.493078 0.002031 LBFGSLineSearch: 10 00:52:50 -134.493079 0.001769 LBFGSLineSearch: 11 00:52:51 -134.493081 0.000474 LBFGSLineSearch: 12 00:52:51 -134.493081 0.000096 LBFGSLineSearch: 13 00:52:52 -134.493081 0.000012 LBFGSLineSearch: 14 00:52:54 -134.493081 0.000000 Minimization converged after 14 steps. Pressure: -30.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:53:00 -135.103483 0.030520 LBFGSLineSearch: 1 00:53:01 -135.104336 0.023871 LBFGSLineSearch: 2 00:53:02 -135.104499 0.007951 LBFGSLineSearch: 3 00:53:02 -135.104509 0.004722 LBFGSLineSearch: 4 00:53:03 -135.104511 0.004726 LBFGSLineSearch: 5 00:53:03 -135.104515 0.005532 LBFGSLineSearch: 6 00:53:03 -135.104521 0.004031 LBFGSLineSearch: 7 00:53:03 -135.104534 0.001901 LBFGSLineSearch: 8 00:53:03 -135.104536 0.002223 LBFGSLineSearch: 9 00:53:03 -135.104538 0.002100 LBFGSLineSearch: 10 00:53:04 -135.104540 0.000601 LBFGSLineSearch: 11 00:53:04 -135.104540 0.000140 LBFGSLineSearch: 12 00:53:04 -135.104540 0.000036 LBFGSLineSearch: 13 00:53:04 -135.104540 0.000002 Minimization converged after 13 steps. Pressure: -30.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:53:11 -135.717066 0.030627 LBFGSLineSearch: 1 00:53:11 -135.717935 0.024261 LBFGSLineSearch: 2 00:53:11 -135.718107 0.008085 LBFGSLineSearch: 3 00:53:12 -135.718117 0.004791 LBFGSLineSearch: 4 00:53:12 -135.718120 0.004792 LBFGSLineSearch: 5 00:53:12 -135.718124 0.005599 LBFGSLineSearch: 6 00:53:12 -135.718131 0.004123 LBFGSLineSearch: 7 00:53:13 -135.718144 0.002011 LBFGSLineSearch: 8 00:53:13 -135.718146 0.002295 LBFGSLineSearch: 9 00:53:13 -135.718148 0.002183 LBFGSLineSearch: 10 00:53:13 -135.718150 0.000641 LBFGSLineSearch: 11 00:53:13 -135.718151 0.000153 LBFGSLineSearch: 12 00:53:13 -135.718151 0.000036 LBFGSLineSearch: 13 00:53:13 -135.718151 0.000002 Minimization converged after 13 steps. Pressure: -31.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:53:20 -136.332855 0.030735 LBFGSLineSearch: 1 00:53:20 -136.333743 0.024701 LBFGSLineSearch: 2 00:53:21 -136.333924 0.008224 LBFGSLineSearch: 3 00:53:21 -136.333934 0.004862 LBFGSLineSearch: 4 00:53:21 -136.333937 0.004861 LBFGSLineSearch: 5 00:53:21 -136.333942 0.005673 LBFGSLineSearch: 6 00:53:21 -136.333949 0.004218 LBFGSLineSearch: 7 00:53:21 -136.333962 0.002123 LBFGSLineSearch: 8 00:53:21 -136.333964 0.002371 LBFGSLineSearch: 9 00:53:22 -136.333967 0.002267 LBFGSLineSearch: 10 00:53:22 -136.333969 0.000690 LBFGSLineSearch: 11 00:53:22 -136.333969 0.000163 LBFGSLineSearch: 12 00:53:22 -136.333969 0.000118 LBFGSLineSearch: 13 00:53:22 -136.333969 0.000000 Minimization converged after 13 steps. Pressure: -31.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:53:27 -136.950912 0.030847 LBFGSLineSearch: 1 00:53:28 -136.951818 0.025157 LBFGSLineSearch: 2 00:53:28 -136.952010 0.008368 LBFGSLineSearch: 3 00:53:28 -136.952021 0.004937 LBFGSLineSearch: 4 00:53:28 -136.952024 0.004933 LBFGSLineSearch: 5 00:53:29 -136.952029 0.005757 LBFGSLineSearch: 6 00:53:29 -136.952036 0.004318 LBFGSLineSearch: 7 00:53:29 -136.952050 0.002237 LBFGSLineSearch: 8 00:53:30 -136.952052 0.002453 LBFGSLineSearch: 9 00:53:30 -136.952054 0.002352 LBFGSLineSearch: 10 00:53:30 -136.952057 0.000747 LBFGSLineSearch: 11 00:53:31 -136.952058 0.000180 LBFGSLineSearch: 12 00:53:31 -136.952058 0.000141 LBFGSLineSearch: 13 00:53:31 -136.952058 0.000049 LBFGSLineSearch: 14 00:53:31 -136.952058 0.000000 Minimization converged after 14 steps. Pressure: -32.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:53:37 -137.571302 0.030962 LBFGSLineSearch: 1 00:53:37 -137.572227 0.025630 LBFGSLineSearch: 2 00:53:37 -137.572429 0.008521 LBFGSLineSearch: 3 00:53:38 -137.572441 0.005016 LBFGSLineSearch: 4 00:53:38 -137.572445 0.005008 LBFGSLineSearch: 5 00:53:38 -137.572450 0.005852 LBFGSLineSearch: 6 00:53:38 -137.572457 0.004423 LBFGSLineSearch: 7 00:53:38 -137.572472 0.002352 LBFGSLineSearch: 8 00:53:38 -137.572474 0.002538 LBFGSLineSearch: 9 00:53:38 -137.572477 0.002441 LBFGSLineSearch: 10 00:53:38 -137.572480 0.000811 LBFGSLineSearch: 11 00:53:38 -137.572480 0.000188 LBFGSLineSearch: 12 00:53:38 -137.572480 0.000147 LBFGSLineSearch: 13 00:53:38 -137.572480 0.000018 LBFGSLineSearch: 14 00:53:38 -137.572480 0.000000 Minimization converged after 14 steps. Pressure: -32.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:53:44 -138.194092 0.031081 LBFGSLineSearch: 1 00:53:45 -138.195038 0.026128 LBFGSLineSearch: 2 00:53:45 -138.195253 0.008683 LBFGSLineSearch: 3 00:53:45 -138.195265 0.005098 LBFGSLineSearch: 4 00:53:45 -138.195270 0.005087 LBFGSLineSearch: 5 00:53:46 -138.195275 0.005953 LBFGSLineSearch: 6 00:53:46 -138.195282 0.004534 LBFGSLineSearch: 7 00:53:46 -138.195297 0.002468 LBFGSLineSearch: 8 00:53:47 -138.195300 0.002627 LBFGSLineSearch: 9 00:53:47 -138.195303 0.002534 LBFGSLineSearch: 10 00:53:47 -138.195306 0.000883 LBFGSLineSearch: 11 00:53:47 -138.195306 0.000196 LBFGSLineSearch: 12 00:53:48 -138.195306 0.000151 LBFGSLineSearch: 13 00:53:48 -138.195306 0.000053 LBFGSLineSearch: 14 00:53:48 -138.195306 0.000004 Minimization converged after 14 steps. Pressure: -33.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:53:54 -138.819359 0.031203 LBFGSLineSearch: 1 00:53:54 -138.820326 0.026631 LBFGSLineSearch: 2 00:53:54 -138.820554 0.008861 LBFGSLineSearch: 3 00:53:54 -138.820568 0.005185 LBFGSLineSearch: 4 00:53:54 -138.820573 0.005171 LBFGSLineSearch: 5 00:53:54 -138.820578 0.006067 LBFGSLineSearch: 6 00:53:54 -138.820586 0.004651 LBFGSLineSearch: 7 00:53:54 -138.820601 0.002583 LBFGSLineSearch: 8 00:53:54 -138.820604 0.002719 LBFGSLineSearch: 9 00:53:54 -138.820607 0.002633 LBFGSLineSearch: 10 00:53:55 -138.820611 0.000953 LBFGSLineSearch: 11 00:53:55 -138.820611 0.000207 LBFGSLineSearch: 12 00:53:55 -138.820611 0.000155 LBFGSLineSearch: 13 00:53:55 -138.820611 0.000078 LBFGSLineSearch: 14 00:53:55 -138.820611 0.000020 LBFGSLineSearch: 15 00:53:55 -138.820611 0.000000 Minimization converged after 15 steps. Pressure: -33.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:54:01 -139.447182 0.031329 LBFGSLineSearch: 1 00:54:01 -139.448172 0.027213 LBFGSLineSearch: 2 00:54:02 -139.448415 0.009037 LBFGSLineSearch: 3 00:54:02 -139.448429 0.005276 LBFGSLineSearch: 4 00:54:02 -139.448435 0.005257 LBFGSLineSearch: 5 00:54:02 -139.448440 0.006162 LBFGSLineSearch: 6 00:54:02 -139.448448 0.004777 LBFGSLineSearch: 7 00:54:03 -139.448465 0.002702 LBFGSLineSearch: 8 00:54:03 -139.448468 0.002824 LBFGSLineSearch: 9 00:54:03 -139.448471 0.002735 LBFGSLineSearch: 10 00:54:03 -139.448475 0.001043 LBFGSLineSearch: 11 00:54:03 -139.448475 0.000220 LBFGSLineSearch: 12 00:54:04 -139.448475 0.000153 LBFGSLineSearch: 13 00:54:04 -139.448475 0.000073 LBFGSLineSearch: 14 00:54:05 -139.448475 0.000014 LBFGSLineSearch: 15 00:54:05 -139.448475 0.000000 Minimization converged after 15 steps. Pressure: -34.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:54:11 -140.077647 0.031459 LBFGSLineSearch: 1 00:54:11 -140.078662 0.027806 LBFGSLineSearch: 2 00:54:11 -140.078921 0.009232 LBFGSLineSearch: 3 00:54:12 -140.078936 0.005373 LBFGSLineSearch: 4 00:54:12 -140.078943 0.005349 LBFGSLineSearch: 5 00:54:13 -140.078949 0.006262 LBFGSLineSearch: 6 00:54:13 -140.078957 0.004911 LBFGSLineSearch: 7 00:54:14 -140.078974 0.002815 LBFGSLineSearch: 8 00:54:14 -140.078978 0.002932 LBFGSLineSearch: 9 00:54:14 -140.078981 0.002843 LBFGSLineSearch: 10 00:54:14 -140.078985 0.001128 LBFGSLineSearch: 11 00:54:14 -140.078986 0.000242 LBFGSLineSearch: 12 00:54:14 -140.078986 0.000151 LBFGSLineSearch: 13 00:54:14 -140.078986 0.000065 LBFGSLineSearch: 14 00:54:14 -140.078986 0.000009 Minimization converged after 14 steps. Pressure: -34.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:54:20 -140.710850 0.031593 LBFGSLineSearch: 1 00:54:20 -140.711890 0.028425 LBFGSLineSearch: 2 00:54:20 -140.712161 0.004749 LBFGSLineSearch: 3 00:54:20 -140.712164 0.005176 LBFGSLineSearch: 4 00:54:20 -140.712168 0.005310 LBFGSLineSearch: 5 00:54:20 -140.712173 0.004053 LBFGSLineSearch: 6 00:54:20 -140.712180 0.003326 LBFGSLineSearch: 7 00:54:21 -140.712190 0.002274 LBFGSLineSearch: 8 00:54:21 -140.712193 0.001505 LBFGSLineSearch: 9 00:54:21 -140.712194 0.001703 LBFGSLineSearch: 10 00:54:21 -140.712195 0.000366 LBFGSLineSearch: 11 00:54:21 -140.712195 0.000060 LBFGSLineSearch: 12 00:54:22 -140.712195 0.000005 Minimization converged after 12 steps. Pressure: -35.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:54:27 -141.346672 0.031725 LBFGSLineSearch: 1 00:54:27 -141.347682 0.026429 LBFGSLineSearch: 2 00:54:28 -141.347898 0.003165 LBFGSLineSearch: 3 00:54:28 -141.347904 0.002552 LBFGSLineSearch: 4 00:54:28 -141.347905 0.002652 LBFGSLineSearch: 5 00:54:28 -141.347906 0.002608 LBFGSLineSearch: 6 00:54:28 -141.347909 0.002559 LBFGSLineSearch: 7 00:54:28 -141.347910 0.001974 LBFGSLineSearch: 8 00:54:28 -141.347912 0.000837 LBFGSLineSearch: 9 00:54:29 -141.347913 0.001191 LBFGSLineSearch: 10 00:54:29 -141.347913 0.000804 LBFGSLineSearch: 11 00:54:29 -141.347913 0.000427 LBFGSLineSearch: 12 00:54:29 -141.347913 0.000143 LBFGSLineSearch: 13 00:54:29 -141.347913 0.000133 LBFGSLineSearch: 14 00:54:29 -141.347913 0.000052 LBFGSLineSearch: 15 00:54:29 -141.347913 0.000005 Minimization converged after 15 steps. Pressure: -35.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:54:34 -141.984884 0.031849 LBFGSLineSearch: 1 00:54:35 -141.985915 0.027037 LBFGSLineSearch: 2 00:54:35 -141.986147 0.003206 LBFGSLineSearch: 3 00:54:35 -141.986153 0.002595 LBFGSLineSearch: 4 00:54:35 -141.986154 0.002701 LBFGSLineSearch: 5 00:54:35 -141.986155 0.002677 LBFGSLineSearch: 6 00:54:35 -141.986158 0.002959 LBFGSLineSearch: 7 00:54:35 -141.986159 0.002048 LBFGSLineSearch: 8 00:54:35 -141.986162 0.000860 LBFGSLineSearch: 9 00:54:35 -141.986162 0.001182 LBFGSLineSearch: 10 00:54:36 -141.986162 0.000932 LBFGSLineSearch: 11 00:54:36 -141.986163 0.000164 LBFGSLineSearch: 12 00:54:36 -141.986163 0.000004 Minimization converged after 12 steps. Pressure: -36.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:54:41 -142.625704 0.031977 LBFGSLineSearch: 1 00:54:42 -142.626757 0.027582 LBFGSLineSearch: 2 00:54:42 -142.627006 0.003249 LBFGSLineSearch: 3 00:54:42 -142.627012 0.002650 LBFGSLineSearch: 4 00:54:43 -142.627014 0.002761 LBFGSLineSearch: 5 00:54:43 -142.627014 0.002767 LBFGSLineSearch: 6 00:54:43 -142.627017 0.003253 LBFGSLineSearch: 7 00:54:43 -142.627019 0.001993 LBFGSLineSearch: 8 00:54:43 -142.627022 0.000954 LBFGSLineSearch: 9 00:54:44 -142.627022 0.001341 LBFGSLineSearch: 10 00:54:44 -142.627022 0.000194 LBFGSLineSearch: 11 00:54:44 -142.627022 0.000031 LBFGSLineSearch: 12 00:54:44 -142.627022 0.000008 Minimization converged after 12 steps. Pressure: -36.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:54:49 -143.269215 0.032111 LBFGSLineSearch: 1 00:54:49 -143.270293 0.028228 LBFGSLineSearch: 2 00:54:50 -143.270561 0.003355 LBFGSLineSearch: 3 00:54:50 -143.270567 0.002719 LBFGSLineSearch: 4 00:54:51 -143.270569 0.002832 LBFGSLineSearch: 5 00:54:51 -143.270569 0.002879 LBFGSLineSearch: 6 00:54:52 -143.270572 0.003394 LBFGSLineSearch: 7 00:54:52 -143.270574 0.001820 LBFGSLineSearch: 8 00:54:52 -143.270578 0.001174 LBFGSLineSearch: 9 00:54:52 -143.270578 0.000674 LBFGSLineSearch: 10 00:54:52 -143.270578 0.000220 LBFGSLineSearch: 11 00:54:52 -143.270578 0.000182 LBFGSLineSearch: 12 00:54:53 -143.270578 0.000059 LBFGSLineSearch: 13 00:54:53 -143.270578 0.000017 LBFGSLineSearch: 14 00:54:53 -143.270578 0.000000 Minimization converged after 14 steps. Pressure: -37.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:54:58 -143.915512 0.032247 LBFGSLineSearch: 1 00:54:59 -143.916615 0.029012 LBFGSLineSearch: 2 00:54:59 -143.916905 0.003531 LBFGSLineSearch: 3 00:54:59 -143.916912 0.002808 LBFGSLineSearch: 4 00:54:59 -143.916914 0.002912 LBFGSLineSearch: 5 00:54:59 -143.916914 0.003022 LBFGSLineSearch: 6 00:54:59 -143.916917 0.003107 LBFGSLineSearch: 7 00:54:59 -143.916922 0.001281 LBFGSLineSearch: 8 00:54:59 -143.916923 0.001144 LBFGSLineSearch: 9 00:54:59 -143.916924 0.001014 LBFGSLineSearch: 10 00:55:00 -143.916924 0.000545 LBFGSLineSearch: 11 00:55:00 -143.916924 0.000233 LBFGSLineSearch: 12 00:55:00 -143.916924 0.000052 LBFGSLineSearch: 13 00:55:00 -143.916924 0.000036 LBFGSLineSearch: 14 00:55:00 -143.916924 0.000001 Minimization converged after 14 steps. Pressure: -37.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:55:06 -144.564699 0.032389 LBFGSLineSearch: 1 00:55:06 -144.565829 0.029569 LBFGSLineSearch: 2 00:55:06 -144.566144 0.003174 LBFGSLineSearch: 3 00:55:07 -144.566147 0.004251 LBFGSLineSearch: 4 00:55:07 -144.566153 0.003043 LBFGSLineSearch: 5 00:55:07 -144.566155 0.002705 LBFGSLineSearch: 6 00:55:07 -144.566157 0.003179 LBFGSLineSearch: 7 00:55:07 -144.566164 0.001288 LBFGSLineSearch: 8 00:55:08 -144.566164 0.000744 LBFGSLineSearch: 9 00:55:08 -144.566165 0.000278 LBFGSLineSearch: 10 00:55:08 -144.566165 0.000250 LBFGSLineSearch: 11 00:55:08 -144.566165 0.000140 LBFGSLineSearch: 12 00:55:08 -144.566165 0.000078 LBFGSLineSearch: 13 00:55:08 -144.566165 0.000049 LBFGSLineSearch: 14 00:55:08 -144.566165 0.000000 Minimization converged after 14 steps. Pressure: -38.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:55:14 -145.216891 0.032536 LBFGSLineSearch: 1 00:55:14 -145.218049 0.029937 LBFGSLineSearch: 2 00:55:15 -145.218386 0.004838 LBFGSLineSearch: 3 00:55:15 -145.218397 0.003724 LBFGSLineSearch: 4 00:55:15 -145.218400 0.004564 LBFGSLineSearch: 5 00:55:15 -145.218404 0.003100 LBFGSLineSearch: 6 00:55:15 -145.218408 0.002898 LBFGSLineSearch: 7 00:55:15 -145.218415 0.002386 LBFGSLineSearch: 8 00:55:15 -145.218416 0.000900 LBFGSLineSearch: 9 00:55:16 -145.218417 0.001231 LBFGSLineSearch: 10 00:55:16 -145.218417 0.001134 LBFGSLineSearch: 11 00:55:16 -145.218417 0.000286 LBFGSLineSearch: 12 00:55:16 -145.218417 0.000085 LBFGSLineSearch: 13 00:55:16 -145.218417 0.000034 LBFGSLineSearch: 14 00:55:16 -145.218417 0.000000 Minimization converged after 14 steps. Pressure: -38.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:55:21 -145.872219 0.032690 LBFGSLineSearch: 1 00:55:22 -145.873408 0.030352 LBFGSLineSearch: 2 00:55:22 -145.873764 0.007519 LBFGSLineSearch: 3 00:55:22 -145.873792 0.003759 LBFGSLineSearch: 4 00:55:22 -145.873794 0.004720 LBFGSLineSearch: 5 00:55:23 -145.873800 0.003323 LBFGSLineSearch: 6 00:55:23 -145.873804 0.002871 LBFGSLineSearch: 7 00:55:23 -145.873808 0.002789 LBFGSLineSearch: 8 00:55:23 -145.873814 0.001533 LBFGSLineSearch: 9 00:55:23 -145.873815 0.000486 LBFGSLineSearch: 10 00:55:23 -145.873815 0.000480 LBFGSLineSearch: 11 00:55:23 -145.873815 0.000034 LBFGSLineSearch: 12 00:55:23 -145.873815 0.000018 LBFGSLineSearch: 13 00:55:23 -145.873815 0.000000 Minimization converged after 13 steps. Pressure: -39.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:55:29 -146.530835 0.032851 LBFGSLineSearch: 1 00:55:29 -146.532057 0.030816 LBFGSLineSearch: 2 00:55:30 -146.532429 0.011635 LBFGSLineSearch: 3 00:55:30 -146.532484 0.003645 LBFGSLineSearch: 4 00:55:30 -146.532487 0.004534 LBFGSLineSearch: 5 00:55:30 -146.532491 0.005047 LBFGSLineSearch: 6 00:55:30 -146.532495 0.003441 LBFGSLineSearch: 7 00:55:30 -146.532501 0.002833 LBFGSLineSearch: 8 00:55:31 -146.532509 0.002961 LBFGSLineSearch: 9 00:55:31 -146.532512 0.001237 LBFGSLineSearch: 10 00:55:31 -146.532513 0.001641 LBFGSLineSearch: 11 00:55:31 -146.532513 0.001494 LBFGSLineSearch: 12 00:55:31 -146.532513 0.000404 LBFGSLineSearch: 13 00:55:31 -146.532514 0.000081 LBFGSLineSearch: 14 00:55:31 -146.532514 0.000050 LBFGSLineSearch: 15 00:55:31 -146.532514 0.000000 Minimization converged after 15 steps. Pressure: -39.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:55:36 -147.192922 0.033020 LBFGSLineSearch: 1 00:55:36 -147.194178 0.031343 LBFGSLineSearch: 2 00:55:36 -147.194568 0.016283 LBFGSLineSearch: 3 00:55:37 -147.194659 0.004618 LBFGSLineSearch: 4 00:55:37 -147.194667 0.005098 LBFGSLineSearch: 5 00:55:37 -147.194672 0.005412 LBFGSLineSearch: 6 00:55:37 -147.194676 0.004062 LBFGSLineSearch: 7 00:55:37 -147.194680 0.003040 LBFGSLineSearch: 8 00:55:38 -147.194688 0.002720 LBFGSLineSearch: 9 00:55:38 -147.194693 0.002799 LBFGSLineSearch: 10 00:55:38 -147.194700 0.002081 LBFGSLineSearch: 11 00:55:38 -147.194701 0.001489 LBFGSLineSearch: 12 00:55:38 -147.194702 0.000653 LBFGSLineSearch: 13 00:55:38 -147.194702 0.000480 LBFGSLineSearch: 14 00:55:38 -147.194702 0.000231 LBFGSLineSearch: 15 00:55:38 -147.194702 0.000170 LBFGSLineSearch: 16 00:55:39 -147.194702 0.000095 LBFGSLineSearch: 17 00:55:39 -147.194702 0.000008 Minimization converged after 17 steps. Pressure: -40.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:55:44 -147.858713 0.033201 LBFGSLineSearch: 1 00:55:44 -147.860007 0.031938 LBFGSLineSearch: 2 00:55:44 -147.860418 0.021198 LBFGSLineSearch: 3 00:55:44 -147.860555 0.007767 LBFGSLineSearch: 4 00:55:45 -147.860577 0.006007 LBFGSLineSearch: 5 00:55:45 -147.860584 0.006261 LBFGSLineSearch: 6 00:55:45 -147.860592 0.005621 LBFGSLineSearch: 7 00:55:45 -147.860597 0.004356 LBFGSLineSearch: 8 00:55:45 -147.860611 0.003961 LBFGSLineSearch: 9 00:55:45 -147.860615 0.003935 LBFGSLineSearch: 10 00:55:46 -147.860619 0.003773 LBFGSLineSearch: 11 00:55:46 -147.860633 0.003521 LBFGSLineSearch: 12 00:55:46 -147.860635 0.002959 LBFGSLineSearch: 13 00:55:46 -147.860637 0.001909 LBFGSLineSearch: 14 00:55:46 -147.860640 0.000910 LBFGSLineSearch: 15 00:55:46 -147.860640 0.000595 LBFGSLineSearch: 16 00:55:46 -147.860640 0.000282 LBFGSLineSearch: 17 00:55:46 -147.860640 0.000017 LBFGSLineSearch: 18 00:55:46 -147.860640 0.000000 Minimization converged after 18 steps. Pressure: -40.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:55:51 -148.528582 0.033397 LBFGSLineSearch: 1 00:55:51 -148.529919 0.032717 LBFGSLineSearch: 2 00:55:51 -148.530365 0.026880 LBFGSLineSearch: 3 00:55:51 -148.530564 0.015562 LBFGSLineSearch: 4 00:55:51 -148.530622 0.011294 LBFGSLineSearch: 5 00:55:51 -148.530666 0.010788 LBFGSLineSearch: 6 00:55:52 -148.530737 0.009723 LBFGSLineSearch: 7 00:55:52 -148.551751 0.311979 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 7 steps. Final forces: [[-1.34323586e-19 3.88544574e-03 -2.19759127e-02] [-3.36489472e-03 -1.94272287e-03 -2.19759127e-02] [ 3.36489472e-03 -1.94272287e-03 -2.19759127e-02] [-5.86716901e-20 -3.88544574e-03 -2.19759127e-02] [ 3.36489472e-03 1.94272287e-03 -2.19759127e-02] [-3.36489472e-03 1.94272287e-03 -2.19759127e-02] [-3.43983147e-40 -1.16810861e-21 -3.09763180e-01] [-3.43983147e-40 -1.16810861e-21 -3.09763180e-01] [-2.02637869e-19 -5.76422508e-03 -2.35490858e-02] [ 4.99196535e-03 2.88211254e-03 -2.35490858e-02] [-4.99196535e-03 2.88211254e-03 -2.35490858e-02] [-8.33873987e-19 5.76422508e-03 -2.35490858e-02] [-4.99196535e-03 -2.88211254e-03 -2.35490858e-02] [ 4.99196535e-03 -2.88211254e-03 -2.35490858e-02] [-2.16273975e-18 3.11080991e-02 1.48779392e-01] [-2.69404041e-02 -1.55540495e-02 1.48779392e-01] [ 2.69404041e-02 -1.55540495e-02 1.48779392e-01] [ 6.18777533e-19 -3.11080991e-02 1.48779392e-01] [ 2.69404041e-02 1.55540495e-02 1.48779392e-01] [-2.69404041e-02 1.55540495e-02 1.48779392e-01]] Final stress: [ 2.52710516e-01 2.52710516e-01 2.40687833e-01 -1.76929645e-21 -2.13284791e-37 5.52896526e-17] Pressure: -41.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:55:57 -149.228627 0.309763 LBFGSLineSearch: 1 00:55:58 -149.618258 0.390302 LBFGSLineSearch: 2 00:55:58 -149.657128 0.398821 LBFGSLineSearch: 3 00:55:58 -149.663914 0.391059 LBFGSLineSearch: 4 00:55:58 -149.672179 0.383281 LBFGSLineSearch: 5 00:55:58 -149.731598 0.206995 LBFGSLineSearch: 6 00:55:58 -149.758634 0.160840 LBFGSLineSearch: 7 00:55:58 -149.763911 0.182709 LBFGSLineSearch: 8 00:55:59 -149.776774 0.074394 LBFGSLineSearch: 9 00:55:59 -149.778079 0.058448 LBFGSLineSearch: 10 00:55:59 -149.779320 0.036525 LBFGSLineSearch: 11 00:55:59 -149.779846 0.019922 LBFGSLineSearch: 12 00:55:59 -149.780089 0.007849 LBFGSLineSearch: 13 00:55:59 -149.780120 0.005391 LBFGSLineSearch: 14 00:55:59 -149.780123 0.004670 LBFGSLineSearch: 15 00:55:59 -149.780138 0.003591 LBFGSLineSearch: 16 00:55:59 -149.780145 0.004632 LBFGSLineSearch: 17 00:55:59 -149.780155 0.005265 LBFGSLineSearch: 18 00:56:00 -149.780175 0.000096 LBFGSLineSearch: 19 00:56:00 -149.780175 0.000006 Minimization converged after 19 steps. Pressure: -41.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:56:06 -150.485409 0.035263 LBFGSLineSearch: 1 00:56:06 -150.486695 0.032064 LBFGSLineSearch: 2 00:56:06 -150.487648 0.023413 LBFGSLineSearch: 3 00:56:06 -150.488077 0.026780 LBFGSLineSearch: 4 00:56:06 -150.488141 0.016264 LBFGSLineSearch: 5 00:56:06 -150.488269 0.008086 LBFGSLineSearch: 6 00:56:06 -150.488283 0.009131 LBFGSLineSearch: 7 00:56:07 -150.488317 0.007171 LBFGSLineSearch: 8 00:56:07 -150.488329 0.006213 LBFGSLineSearch: 9 00:56:07 -150.488337 0.004866 LBFGSLineSearch: 10 00:56:07 -150.488342 0.004717 LBFGSLineSearch: 11 00:56:08 -150.488357 0.002195 LBFGSLineSearch: 12 00:56:08 -150.488363 0.002842 LBFGSLineSearch: 13 00:56:08 -150.488365 0.002197 LBFGSLineSearch: 14 00:56:08 -150.488369 0.000304 LBFGSLineSearch: 15 00:56:08 -150.488369 0.000043 LBFGSLineSearch: 16 00:56:09 -150.488369 0.000000 Minimization converged after 16 steps. Pressure: -42.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:56:14 -151.199661 0.035565 LBFGSLineSearch: 1 00:56:15 -151.200990 0.033996 LBFGSLineSearch: 2 00:56:15 -151.201985 0.025811 LBFGSLineSearch: 3 00:56:15 -151.202088 0.019565 LBFGSLineSearch: 4 00:56:15 -151.202318 0.018710 LBFGSLineSearch: 5 00:56:15 -151.202386 0.013485 LBFGSLineSearch: 6 00:56:16 -151.202421 0.008204 LBFGSLineSearch: 7 00:56:16 -151.202447 0.004128 LBFGSLineSearch: 8 00:56:16 -151.202459 0.003209 LBFGSLineSearch: 9 00:56:17 -151.202463 0.002677 LBFGSLineSearch: 10 00:56:17 -151.202465 0.002205 LBFGSLineSearch: 11 00:56:18 -151.202467 0.002320 LBFGSLineSearch: 12 00:56:18 -151.202470 0.001288 LBFGSLineSearch: 13 00:56:18 -151.202471 0.001173 LBFGSLineSearch: 14 00:56:19 -151.202471 0.001156 LBFGSLineSearch: 15 00:56:19 -151.202472 0.000001 Minimization converged after 15 steps. Pressure: -42.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:56:25 -151.918501 0.035801 LBFGSLineSearch: 1 00:56:26 -151.919662 0.025730 LBFGSLineSearch: 2 00:56:26 -151.919970 0.009345 LBFGSLineSearch: 3 00:56:26 -151.920004 0.010112 LBFGSLineSearch: 4 00:56:27 -151.920029 0.009456 LBFGSLineSearch: 5 00:56:27 -151.920052 0.006254 LBFGSLineSearch: 6 00:56:27 -151.920060 0.003458 LBFGSLineSearch: 7 00:56:27 -151.920064 0.003897 LBFGSLineSearch: 8 00:56:27 -151.920067 0.002494 LBFGSLineSearch: 9 00:56:27 -151.920068 0.001539 LBFGSLineSearch: 10 00:56:28 -151.920068 0.001542 LBFGSLineSearch: 11 00:56:28 -151.920069 0.001402 LBFGSLineSearch: 12 00:56:28 -151.920069 0.001035 LBFGSLineSearch: 13 00:56:28 -151.920070 0.000609 LBFGSLineSearch: 14 00:56:28 -151.920070 0.000500 LBFGSLineSearch: 15 00:56:28 -151.920070 0.000065 LBFGSLineSearch: 16 00:56:28 -151.920070 0.000000 Minimization converged after 16 steps. Pressure: -43.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:56:33 -152.639253 0.035959 LBFGSLineSearch: 1 00:56:33 -152.640440 0.026053 LBFGSLineSearch: 2 00:56:33 -152.640759 0.009701 LBFGSLineSearch: 3 00:56:34 -152.640798 0.010435 LBFGSLineSearch: 4 00:56:34 -152.640825 0.009803 LBFGSLineSearch: 5 00:56:34 -152.640850 0.006580 LBFGSLineSearch: 6 00:56:34 -152.640860 0.003631 LBFGSLineSearch: 7 00:56:34 -152.640864 0.004214 LBFGSLineSearch: 8 00:56:34 -152.640867 0.003628 LBFGSLineSearch: 9 00:56:35 -152.640869 0.001640 LBFGSLineSearch: 10 00:56:35 -152.640869 0.001651 LBFGSLineSearch: 11 00:56:35 -152.640869 0.001595 LBFGSLineSearch: 12 00:56:35 -152.640870 0.001286 LBFGSLineSearch: 13 00:56:35 -152.640870 0.001066 LBFGSLineSearch: 14 00:56:35 -152.640870 0.000976 LBFGSLineSearch: 15 00:56:35 -152.640871 0.000489 LBFGSLineSearch: 16 00:56:35 -152.640871 0.000664 LBFGSLineSearch: 17 00:56:35 -152.640871 0.000071 LBFGSLineSearch: 18 00:56:35 -152.640871 0.000029 LBFGSLineSearch: 19 00:56:36 -152.640871 0.000000 Minimization converged after 19 steps. Pressure: -43.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:56:41 -153.363309 0.036122 LBFGSLineSearch: 1 00:56:41 -153.364514 0.026424 LBFGSLineSearch: 2 00:56:41 -153.364779 0.007917 LBFGSLineSearch: 3 00:56:41 -153.364804 0.007987 LBFGSLineSearch: 4 00:56:41 -153.364820 0.005424 LBFGSLineSearch: 5 00:56:41 -153.364831 0.001962 LBFGSLineSearch: 6 00:56:42 -153.364832 0.001394 LBFGSLineSearch: 7 00:56:42 -153.364834 0.001078 LBFGSLineSearch: 8 00:56:42 -153.364834 0.000732 LBFGSLineSearch: 9 00:56:42 -153.364834 0.000724 LBFGSLineSearch: 10 00:56:42 -153.364834 0.000371 LBFGSLineSearch: 11 00:56:43 -153.364834 0.000308 LBFGSLineSearch: 12 00:56:43 -153.364834 0.000273 LBFGSLineSearch: 13 00:56:43 -153.364834 0.000138 LBFGSLineSearch: 14 00:56:43 -153.364834 0.000001 Minimization converged after 14 steps. Pressure: -44.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:56:48 -154.090236 0.036270 LBFGSLineSearch: 1 00:56:49 -154.091401 0.025229 LBFGSLineSearch: 2 00:56:49 -154.091640 0.007687 LBFGSLineSearch: 3 00:56:49 -154.091662 0.006540 LBFGSLineSearch: 4 00:56:49 -154.091674 0.005359 LBFGSLineSearch: 5 00:56:49 -154.091681 0.001149 LBFGSLineSearch: 6 00:56:49 -154.091682 0.000793 LBFGSLineSearch: 7 00:56:50 -154.091682 0.000552 LBFGSLineSearch: 8 00:56:50 -154.091682 0.000769 LBFGSLineSearch: 9 00:56:50 -154.091682 0.000515 LBFGSLineSearch: 10 00:56:50 -154.091682 0.000307 LBFGSLineSearch: 11 00:56:50 -154.091683 0.000119 LBFGSLineSearch: 12 00:56:51 -154.091683 0.000085 LBFGSLineSearch: 13 00:56:51 -154.091683 0.000038 LBFGSLineSearch: 14 00:56:51 -154.091683 0.000017 LBFGSLineSearch: 15 00:56:51 -154.091683 0.000000 Minimization converged after 15 steps. Pressure: -44.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:56:56 -154.819991 0.036415 LBFGSLineSearch: 1 00:56:57 -154.821182 0.025659 LBFGSLineSearch: 2 00:56:57 -154.821433 0.008081 LBFGSLineSearch: 3 00:56:57 -154.821458 0.006753 LBFGSLineSearch: 4 00:56:57 -154.821471 0.005522 LBFGSLineSearch: 5 00:56:57 -154.821478 0.001359 LBFGSLineSearch: 6 00:56:57 -154.821479 0.000898 LBFGSLineSearch: 7 00:56:58 -154.821480 0.000611 LBFGSLineSearch: 8 00:56:58 -154.821480 0.000767 LBFGSLineSearch: 9 00:56:58 -154.821480 0.000912 LBFGSLineSearch: 10 00:56:58 -154.821480 0.000580 LBFGSLineSearch: 11 00:56:58 -154.821480 0.000235 LBFGSLineSearch: 12 00:56:59 -154.821480 0.000071 LBFGSLineSearch: 13 00:56:59 -154.821480 0.000064 LBFGSLineSearch: 14 00:56:59 -154.821480 0.000001 Minimization converged after 14 steps. Pressure: -45.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:57:04 -155.552783 0.036565 LBFGSLineSearch: 1 00:57:04 -155.554001 0.026134 LBFGSLineSearch: 2 00:57:04 -155.554265 0.008524 LBFGSLineSearch: 3 00:57:04 -155.554294 0.007000 LBFGSLineSearch: 4 00:57:05 -155.554308 0.005717 LBFGSLineSearch: 5 00:57:05 -155.554316 0.001647 LBFGSLineSearch: 6 00:57:05 -155.554317 0.001050 LBFGSLineSearch: 7 00:57:05 -155.554318 0.000721 LBFGSLineSearch: 8 00:57:05 -155.554318 0.000910 LBFGSLineSearch: 9 00:57:05 -155.554318 0.001077 LBFGSLineSearch: 10 00:57:05 -155.554319 0.000688 LBFGSLineSearch: 11 00:57:05 -155.554319 0.000270 LBFGSLineSearch: 12 00:57:05 -155.554319 0.000069 LBFGSLineSearch: 13 00:57:06 -155.554319 0.000064 LBFGSLineSearch: 14 00:57:06 -155.554319 0.000001 Minimization converged after 14 steps. Pressure: -45.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:57:11 -156.288712 0.036719 LBFGSLineSearch: 1 00:57:11 -156.289961 0.026672 LBFGSLineSearch: 2 00:57:11 -156.290240 0.009024 LBFGSLineSearch: 3 00:57:11 -156.290273 0.007296 LBFGSLineSearch: 4 00:57:11 -156.290289 0.005960 LBFGSLineSearch: 5 00:57:11 -156.290295 0.003026 LBFGSLineSearch: 6 00:57:11 -156.290298 0.001688 LBFGSLineSearch: 7 00:57:12 -156.290299 0.001904 LBFGSLineSearch: 8 00:57:12 -156.290299 0.001704 LBFGSLineSearch: 9 00:57:12 -156.290301 0.001096 LBFGSLineSearch: 10 00:57:12 -156.290301 0.001078 LBFGSLineSearch: 11 00:57:12 -156.290301 0.000963 LBFGSLineSearch: 12 00:57:13 -156.290301 0.000729 LBFGSLineSearch: 13 00:57:13 -156.290302 0.000066 LBFGSLineSearch: 14 00:57:13 -156.290302 0.000076 LBFGSLineSearch: 15 00:57:13 -156.290302 0.000025 LBFGSLineSearch: 16 00:57:13 -156.290302 0.000014 LBFGSLineSearch: 17 00:57:13 -156.290302 0.000001 Minimization converged after 17 steps. Pressure: -46.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:57:19 -157.027894 0.036880 LBFGSLineSearch: 1 00:57:20 -157.029177 0.027286 LBFGSLineSearch: 2 00:57:20 -157.029473 0.009594 LBFGSLineSearch: 3 00:57:20 -157.029513 0.007658 LBFGSLineSearch: 4 00:57:20 -157.029530 0.006269 LBFGSLineSearch: 5 00:57:20 -157.029538 0.003195 LBFGSLineSearch: 6 00:57:20 -157.029541 0.002087 LBFGSLineSearch: 7 00:57:21 -157.029542 0.002401 LBFGSLineSearch: 8 00:57:21 -157.029543 0.002169 LBFGSLineSearch: 9 00:57:21 -157.029545 0.001334 LBFGSLineSearch: 10 00:57:21 -157.029545 0.001313 LBFGSLineSearch: 11 00:57:21 -157.029545 0.001162 LBFGSLineSearch: 12 00:57:21 -157.029546 0.000954 LBFGSLineSearch: 13 00:57:21 -157.029547 0.000107 LBFGSLineSearch: 14 00:57:21 -157.029547 0.000112 LBFGSLineSearch: 15 00:57:21 -157.029547 0.000031 LBFGSLineSearch: 16 00:57:21 -157.029547 0.000000 Minimization converged after 16 steps. Pressure: -46.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:57:26 -157.770467 0.037046 LBFGSLineSearch: 1 00:57:27 -157.771787 0.027991 LBFGSLineSearch: 2 00:57:27 -157.772104 0.010252 LBFGSLineSearch: 3 00:57:27 -157.772151 0.008111 LBFGSLineSearch: 4 00:57:27 -157.772171 0.006680 LBFGSLineSearch: 5 00:57:27 -157.772182 0.002850 LBFGSLineSearch: 6 00:57:27 -157.772185 0.001909 LBFGSLineSearch: 7 00:57:28 -157.772188 0.003002 LBFGSLineSearch: 8 00:57:28 -157.772190 0.001552 LBFGSLineSearch: 9 00:57:28 -157.772190 0.001638 LBFGSLineSearch: 10 00:57:28 -157.772191 0.001659 LBFGSLineSearch: 11 00:57:28 -157.772191 0.001246 LBFGSLineSearch: 12 00:57:28 -157.772192 0.001153 LBFGSLineSearch: 13 00:57:28 -157.772192 0.001325 LBFGSLineSearch: 14 00:57:28 -157.772193 0.000187 LBFGSLineSearch: 15 00:57:28 -157.772193 0.000049 LBFGSLineSearch: 16 00:57:28 -157.772193 0.000001 Minimization converged after 16 steps. Pressure: -47.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:57:33 -158.516593 0.037221 LBFGSLineSearch: 1 00:57:33 -158.517954 0.028819 LBFGSLineSearch: 2 00:57:34 -158.518296 0.011024 LBFGSLineSearch: 3 00:57:34 -158.518354 0.008700 LBFGSLineSearch: 4 00:57:34 -158.518377 0.007253 LBFGSLineSearch: 5 00:57:34 -158.518391 0.003757 LBFGSLineSearch: 6 00:57:34 -158.518396 0.002571 LBFGSLineSearch: 7 00:57:34 -158.518399 0.004425 LBFGSLineSearch: 8 00:57:34 -158.518405 0.002109 LBFGSLineSearch: 9 00:57:34 -158.518406 0.001654 LBFGSLineSearch: 10 00:57:34 -158.518407 0.001443 LBFGSLineSearch: 11 00:57:34 -158.518408 0.001713 LBFGSLineSearch: 12 00:57:35 -158.518409 0.000370 LBFGSLineSearch: 13 00:57:35 -158.518409 0.000135 LBFGSLineSearch: 14 00:57:35 -158.518409 0.000030 LBFGSLineSearch: 15 00:57:35 -158.518409 0.000000 Minimization converged after 15 steps. Pressure: -47.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:57:40 -159.266477 0.037403 LBFGSLineSearch: 1 00:57:40 -159.267885 0.029810 LBFGSLineSearch: 2 00:57:40 -159.268258 0.011957 LBFGSLineSearch: 3 00:57:40 -159.268331 0.009499 LBFGSLineSearch: 4 00:57:41 -159.268361 0.008133 LBFGSLineSearch: 5 00:57:41 -159.268380 0.005197 LBFGSLineSearch: 6 00:57:41 -159.268389 0.003593 LBFGSLineSearch: 7 00:57:41 -159.268392 0.003899 LBFGSLineSearch: 8 00:57:41 -159.268398 0.005625 LBFGSLineSearch: 9 00:57:41 -159.268404 0.002724 LBFGSLineSearch: 10 00:57:42 -159.268407 0.001933 LBFGSLineSearch: 11 00:57:42 -159.268409 0.001808 LBFGSLineSearch: 12 00:57:42 -159.268410 0.001678 LBFGSLineSearch: 13 00:57:42 -159.268411 0.000545 LBFGSLineSearch: 14 00:57:42 -159.268411 0.000417 LBFGSLineSearch: 15 00:57:42 -159.268411 0.000007 Minimization converged after 15 steps. Pressure: -48.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:57:47 -160.020399 0.037606 LBFGSLineSearch: 1 00:57:48 -160.021862 0.031025 LBFGSLineSearch: 2 00:57:48 -160.022276 0.013124 LBFGSLineSearch: 3 00:57:48 -160.022374 0.010674 LBFGSLineSearch: 4 00:57:49 -160.022415 0.009664 LBFGSLineSearch: 5 00:57:49 -160.022446 0.007739 LBFGSLineSearch: 6 00:57:49 -160.022471 0.006840 LBFGSLineSearch: 7 00:57:50 -160.022489 0.003264 LBFGSLineSearch: 8 00:57:50 -160.022496 0.003305 LBFGSLineSearch: 9 00:57:50 -160.022497 0.003789 LBFGSLineSearch: 10 00:57:50 -160.022498 0.004308 LBFGSLineSearch: 11 00:57:50 -160.022507 0.002125 LBFGSLineSearch: 12 00:57:50 -160.022510 0.001037 LBFGSLineSearch: 13 00:57:51 -160.022511 0.000826 LBFGSLineSearch: 14 00:57:51 -160.022511 0.000800 LBFGSLineSearch: 15 00:57:51 -160.022511 0.000473 LBFGSLineSearch: 16 00:57:51 -160.022511 0.000005 Minimization converged after 16 steps. Pressure: -48.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:57:56 -160.778811 0.037814 LBFGSLineSearch: 1 00:57:56 -160.780338 0.032627 LBFGSLineSearch: 2 00:57:56 -160.780816 0.014958 LBFGSLineSearch: 3 00:57:56 -160.780961 0.012710 LBFGSLineSearch: 4 00:57:57 -160.781030 0.012992 LBFGSLineSearch: 5 00:57:57 -160.781105 0.013546 LBFGSLineSearch: 6 00:57:57 -160.781151 0.009697 LBFGSLineSearch: 7 00:57:57 -160.781218 0.014036 LBFGSLineSearch: 8 00:57:57 -160.781257 0.006417 LBFGSLineSearch: 9 00:57:57 -160.781279 0.006665 LBFGSLineSearch: 10 00:57:57 -160.781282 0.006290 LBFGSLineSearch: 11 00:57:57 -160.781306 0.002819 LBFGSLineSearch: 12 00:57:57 -160.781324 0.001716 LBFGSLineSearch: 13 00:57:57 -160.781325 0.002306 LBFGSLineSearch: 14 00:57:58 -160.781328 0.000479 LBFGSLineSearch: 15 00:57:58 -160.781328 0.000395 LBFGSLineSearch: 16 00:57:58 -160.781328 0.000167 LBFGSLineSearch: 17 00:57:58 -160.781328 0.000006 Minimization converged after 17 steps. Pressure: -49.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:58:03 -161.543069 0.038088 LBFGSLineSearch: 1 00:58:03 -161.544683 0.033963 LBFGSLineSearch: 2 00:58:03 -161.545258 0.025824 LBFGSLineSearch: 3 00:58:03 -161.545536 0.019547 LBFGSLineSearch: 4 00:58:03 -161.545638 0.018820 LBFGSLineSearch: 5 00:58:04 -161.546773 0.044382 LBFGSLineSearch: 6 00:58:04 -161.546895 0.051164 LBFGSLineSearch: 7 00:58:04 -161.547304 0.058781 LBFGSLineSearch: 8 00:58:04 -161.568388 0.216684 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 8 steps. Final forces: [[-7.66766319e-18 9.88179541e-02 -8.73529453e-02] [-8.55788586e-02 -4.94089770e-02 -8.73529453e-02] [ 8.55788586e-02 -4.94089770e-02 -8.73529453e-02] [ 4.73685316e-18 -9.88179541e-02 -8.73529453e-02] [ 8.55788586e-02 4.94089770e-02 -8.73529453e-02] [-8.55788586e-02 4.94089770e-02 -8.73529453e-02] [ 6.33549469e-39 1.15702125e-20 -1.96579500e-01] [ 6.33549469e-39 1.15702125e-20 -1.96579500e-01] [-2.47598911e-17 -2.08449430e-01 5.50575173e-02] [ 1.80522502e-01 1.04224715e-01 5.50575173e-02] [-1.80522502e-01 1.04224715e-01 5.50575173e-02] [ 1.19593772e-17 2.08449430e-01 5.50575173e-02] [-1.80522502e-01 -1.04224715e-01 5.50575173e-02] [ 1.80522502e-01 -1.04224715e-01 5.50575173e-02] [-2.43863046e-18 3.43125475e-02 9.78219281e-02] [-2.97155378e-02 -1.71562738e-02 9.78219281e-02] [ 2.97155378e-02 -1.71562738e-02 9.78219281e-02] [ 2.43863046e-18 -3.43125475e-02 9.78219281e-02] [ 2.97155378e-02 1.71562738e-02 9.78219281e-02] [-2.97155378e-02 1.71562738e-02 9.78219281e-02]] Final stress: [3.02125751e-01 3.02125751e-01 3.08050570e-01 1.90049036e-20 4.25378706e-36 4.25576267e-17] Pressure: -49.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:58:09 -162.342327 0.215598 LBFGSLineSearch: 1 00:58:09 -162.369143 0.365477 LBFGSLineSearch: 2 00:58:09 -162.410065 0.737435 LBFGSLineSearch: 3 00:58:09 -162.448501 0.708493 LBFGSLineSearch: 4 00:58:09 -162.547261 0.655534 LBFGSLineSearch: 5 00:58:09 -162.621907 0.373756 LBFGSLineSearch: 6 00:58:09 -162.643754 0.257626 LBFGSLineSearch: 7 00:58:10 -162.656599 0.181803 LBFGSLineSearch: 8 00:58:10 -162.660994 0.186229 LBFGSLineSearch: 9 00:58:10 -162.668862 0.104231 LBFGSLineSearch: 10 00:58:10 -162.670524 0.072807 LBFGSLineSearch: 11 00:58:10 -162.673112 0.081729 LBFGSLineSearch: 12 00:58:10 -162.675543 0.039320 LBFGSLineSearch: 13 00:58:10 -162.676292 0.083975 LBFGSLineSearch: 14 00:58:10 -162.884499 0.662605 LBFGSLineSearch: 15 00:58:10 -162.884724 0.667918 LBFGSLineSearch: 16 00:58:10 -162.949129 0.631549 LBFGSLineSearch: 17 00:58:10 -163.016059 0.538739 LBFGSLineSearch: 18 00:58:11 -163.037624 0.429789 LBFGSLineSearch: 19 00:58:11 -163.056042 0.455776 LBFGSLineSearch: 20 00:58:11 -163.078774 0.378075 LBFGSLineSearch: 21 00:58:11 -163.121316 0.328720 LBFGSLineSearch: 22 00:58:11 -163.147184 0.236644 LBFGSLineSearch: 23 00:58:11 -163.167274 0.241183 LBFGSLineSearch: 24 00:58:12 -163.183606 0.255743 LBFGSLineSearch: 25 00:58:12 -163.205472 0.263693 LBFGSLineSearch: 26 00:58:13 -163.242920 0.104009 LBFGSLineSearch: 27 00:58:13 -163.249883 0.091552 LBFGSLineSearch: 28 00:58:13 -163.266823 0.051717 LBFGSLineSearch: 29 00:58:13 -163.268729 0.005344 LBFGSLineSearch: 30 00:58:13 -163.268766 0.001108 LBFGSLineSearch: 31 00:58:14 -163.268767 0.000147 LBFGSLineSearch: 32 00:58:14 -163.268767 0.000007 Minimization converged after 32 steps. Pressure: -50.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:58:19 -164.090499 0.041088 LBFGSLineSearch: 1 00:58:19 -164.091449 0.026590 LBFGSLineSearch: 2 00:58:20 -164.091653 0.030381 LBFGSLineSearch: 3 00:58:20 -164.091919 0.023751 LBFGSLineSearch: 4 00:58:20 -164.092127 0.013766 LBFGSLineSearch: 5 00:58:20 -164.092231 0.015146 LBFGSLineSearch: 6 00:58:20 -164.092349 0.014544 LBFGSLineSearch: 7 00:58:20 -164.092383 0.007570 LBFGSLineSearch: 8 00:58:20 -164.092394 0.006661 LBFGSLineSearch: 9 00:58:20 -164.092409 0.008014 LBFGSLineSearch: 10 00:58:20 -164.092427 0.005414 LBFGSLineSearch: 11 00:58:20 -164.092447 0.004172 LBFGSLineSearch: 12 00:58:20 -164.092457 0.006127 LBFGSLineSearch: 13 00:58:21 -164.092479 0.001719 LBFGSLineSearch: 14 00:58:21 -164.092480 0.000667 LBFGSLineSearch: 15 00:58:21 -164.092480 0.000052 LBFGSLineSearch: 16 00:58:21 -164.092480 0.000012 LBFGSLineSearch: 17 00:58:21 -164.092480 0.000000 Minimization converged after 17 steps. Pressure: -50.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:58:26 -164.918203 0.041286 LBFGSLineSearch: 1 00:58:27 -164.919171 0.026540 LBFGSLineSearch: 2 00:58:27 -164.919389 0.030805 LBFGSLineSearch: 3 00:58:27 -164.919662 0.023859 LBFGSLineSearch: 4 00:58:27 -164.919886 0.014555 LBFGSLineSearch: 5 00:58:27 -164.920001 0.015409 LBFGSLineSearch: 6 00:58:28 -164.920131 0.015749 LBFGSLineSearch: 7 00:58:28 -164.920174 0.007462 LBFGSLineSearch: 8 00:58:28 -164.920186 0.006542 LBFGSLineSearch: 9 00:58:28 -164.920201 0.007866 LBFGSLineSearch: 10 00:58:28 -164.920219 0.005288 LBFGSLineSearch: 11 00:58:28 -164.920239 0.004054 LBFGSLineSearch: 12 00:58:28 -164.920246 0.006210 LBFGSLineSearch: 13 00:58:29 -164.920270 0.001840 LBFGSLineSearch: 14 00:58:29 -164.920271 0.000758 LBFGSLineSearch: 15 00:58:29 -164.920271 0.000167 LBFGSLineSearch: 16 00:58:29 -164.920271 0.000005 Minimization converged after 16 steps. Pressure: -51.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:58:34 -165.750163 0.041493 LBFGSLineSearch: 1 00:58:34 -165.751149 0.026482 LBFGSLineSearch: 2 00:58:34 -165.751382 0.031261 LBFGSLineSearch: 3 00:58:34 -165.751664 0.024194 LBFGSLineSearch: 4 00:58:34 -165.751905 0.015394 LBFGSLineSearch: 5 00:58:34 -165.752036 0.015477 LBFGSLineSearch: 6 00:58:34 -165.752175 0.018000 LBFGSLineSearch: 7 00:58:34 -165.752231 0.008090 LBFGSLineSearch: 8 00:58:35 -165.752247 0.006933 LBFGSLineSearch: 9 00:58:35 -165.752263 0.007813 LBFGSLineSearch: 10 00:58:35 -165.752281 0.005092 LBFGSLineSearch: 11 00:58:35 -165.752300 0.003882 LBFGSLineSearch: 12 00:58:35 -165.752305 0.005946 LBFGSLineSearch: 13 00:58:35 -165.752328 0.001994 LBFGSLineSearch: 14 00:58:35 -165.752329 0.001676 LBFGSLineSearch: 15 00:58:35 -165.752330 0.000568 LBFGSLineSearch: 16 00:58:35 -165.752331 0.000246 LBFGSLineSearch: 17 00:58:36 -165.752331 0.000000 Minimization converged after 17 steps. Pressure: -51.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:58:40 -166.586596 0.041713 LBFGSLineSearch: 1 00:58:41 -166.587603 0.026455 LBFGSLineSearch: 2 00:58:41 -166.587853 0.031786 LBFGSLineSearch: 3 00:58:41 -166.588146 0.025058 LBFGSLineSearch: 4 00:58:41 -166.588407 0.016285 LBFGSLineSearch: 5 00:58:41 -166.588555 0.015342 LBFGSLineSearch: 6 00:58:41 -166.588701 0.021278 LBFGSLineSearch: 7 00:58:41 -166.588774 0.010525 LBFGSLineSearch: 8 00:58:41 -166.588801 0.007368 LBFGSLineSearch: 9 00:58:41 -166.588818 0.007560 LBFGSLineSearch: 10 00:58:41 -166.588835 0.004916 LBFGSLineSearch: 11 00:58:41 -166.588855 0.003659 LBFGSLineSearch: 12 00:58:41 -166.588857 0.004617 LBFGSLineSearch: 13 00:58:41 -166.588867 0.005346 LBFGSLineSearch: 14 00:58:41 -166.588880 0.001739 LBFGSLineSearch: 15 00:58:41 -166.588882 0.000743 LBFGSLineSearch: 16 00:58:41 -166.588882 0.000002 Minimization converged after 16 steps. Pressure: -52.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:58:46 -167.427764 0.041942 LBFGSLineSearch: 1 00:58:46 -167.428793 0.026404 LBFGSLineSearch: 2 00:58:46 -167.429063 0.032349 LBFGSLineSearch: 3 00:58:46 -167.429371 0.025942 LBFGSLineSearch: 4 00:58:46 -167.429652 0.017224 LBFGSLineSearch: 5 00:58:46 -167.429823 0.014897 LBFGSLineSearch: 6 00:58:46 -167.429966 0.025425 LBFGSLineSearch: 7 00:58:46 -167.430104 0.008398 LBFGSLineSearch: 8 00:58:47 -167.430137 0.005839 LBFGSLineSearch: 9 00:58:47 -167.430146 0.004514 LBFGSLineSearch: 10 00:58:47 -167.430154 0.006036 LBFGSLineSearch: 11 00:58:47 -167.430168 0.003599 LBFGSLineSearch: 12 00:58:47 -167.430184 0.002697 LBFGSLineSearch: 13 00:58:47 -167.430190 0.002096 LBFGSLineSearch: 14 00:58:47 -167.430190 0.001220 LBFGSLineSearch: 15 00:58:47 -167.430192 0.000047 LBFGSLineSearch: 16 00:58:47 -167.430192 0.000003 Minimization converged after 16 steps. Pressure: -52.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:58:52 -168.273983 0.042191 LBFGSLineSearch: 1 00:58:52 -168.275036 0.026352 LBFGSLineSearch: 2 00:58:52 -168.275331 0.032984 LBFGSLineSearch: 3 00:58:52 -168.275642 0.029137 LBFGSLineSearch: 4 00:58:52 -168.275780 0.017734 LBFGSLineSearch: 5 00:58:52 -168.275846 0.019257 LBFGSLineSearch: 6 00:58:53 -168.275871 0.013820 LBFGSLineSearch: 7 00:58:53 -168.275897 0.012208 LBFGSLineSearch: 8 00:58:53 -168.275957 0.012878 LBFGSLineSearch: 9 00:58:53 -168.276020 0.013218 LBFGSLineSearch: 10 00:58:53 -168.276059 0.012190 LBFGSLineSearch: 11 00:58:53 -168.276121 0.009827 LBFGSLineSearch: 12 00:58:53 -168.276164 0.004336 LBFGSLineSearch: 13 00:58:53 -168.276170 0.004204 LBFGSLineSearch: 14 00:58:54 -168.276181 0.001684 LBFGSLineSearch: 15 00:58:54 -168.276182 0.000411 LBFGSLineSearch: 16 00:58:54 -168.276182 0.000005 Minimization converged after 16 steps. Pressure: -53.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:58:58 -169.124077 0.042397 LBFGSLineSearch: 1 00:58:59 -169.125041 0.029544 LBFGSLineSearch: 2 00:58:59 -169.125310 0.028150 LBFGSLineSearch: 3 00:59:00 -169.125478 0.017259 LBFGSLineSearch: 4 00:59:00 -169.125569 0.019963 LBFGSLineSearch: 5 00:59:00 -169.125613 0.015311 LBFGSLineSearch: 6 00:59:01 -169.125647 0.014066 LBFGSLineSearch: 7 00:59:01 -169.125924 0.011007 LBFGSLineSearch: 8 00:59:01 -169.125964 0.003711 LBFGSLineSearch: 9 00:59:01 -169.125969 0.001417 LBFGSLineSearch: 10 00:59:01 -169.125970 0.001258 LBFGSLineSearch: 11 00:59:01 -169.125970 0.000775 LBFGSLineSearch: 12 00:59:02 -169.125970 0.000214 LBFGSLineSearch: 13 00:59:02 -169.125970 0.000148 LBFGSLineSearch: 14 00:59:02 -169.125970 0.000112 LBFGSLineSearch: 15 00:59:02 -169.125970 0.000047 LBFGSLineSearch: 16 00:59:02 -169.125970 0.000002 Minimization converged after 16 steps. Pressure: -53.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:59:07 -169.977684 0.042587 LBFGSLineSearch: 1 00:59:07 -169.978669 0.030079 LBFGSLineSearch: 2 00:59:07 -169.978965 0.029721 LBFGSLineSearch: 3 00:59:07 -169.979153 0.018014 LBFGSLineSearch: 4 00:59:07 -169.979253 0.020564 LBFGSLineSearch: 5 00:59:08 -169.979300 0.015396 LBFGSLineSearch: 6 00:59:08 -169.979334 0.013700 LBFGSLineSearch: 7 00:59:08 -169.979620 0.011689 LBFGSLineSearch: 8 00:59:08 -169.979658 0.006110 LBFGSLineSearch: 9 00:59:08 -169.979674 0.003081 LBFGSLineSearch: 10 00:59:08 -169.979678 0.002544 LBFGSLineSearch: 11 00:59:08 -169.979680 0.001273 LBFGSLineSearch: 12 00:59:08 -169.979681 0.000156 LBFGSLineSearch: 13 00:59:08 -169.979681 0.000074 LBFGSLineSearch: 14 00:59:08 -169.979681 0.000018 LBFGSLineSearch: 15 00:59:08 -169.979681 0.000000 Minimization converged after 15 steps. Pressure: -54.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:59:13 -170.835429 0.042787 LBFGSLineSearch: 1 00:59:13 -170.836437 0.030696 LBFGSLineSearch: 2 00:59:14 -170.836768 0.031678 LBFGSLineSearch: 3 00:59:14 -170.836983 0.018820 LBFGSLineSearch: 4 00:59:14 -170.837093 0.021271 LBFGSLineSearch: 5 00:59:14 -170.837146 0.015451 LBFGSLineSearch: 6 00:59:14 -170.837178 0.015033 LBFGSLineSearch: 7 00:59:15 -170.837469 0.011647 LBFGSLineSearch: 8 00:59:15 -170.837504 0.009832 LBFGSLineSearch: 9 00:59:15 -170.837545 0.004378 LBFGSLineSearch: 10 00:59:15 -170.837548 0.003276 LBFGSLineSearch: 11 00:59:15 -170.837553 0.002541 LBFGSLineSearch: 12 00:59:15 -170.837555 0.000955 LBFGSLineSearch: 13 00:59:15 -170.837555 0.000482 LBFGSLineSearch: 14 00:59:15 -170.837555 0.000610 LBFGSLineSearch: 15 00:59:16 -170.837555 0.000022 LBFGSLineSearch: 16 00:59:16 -170.837555 0.000000 Minimization converged after 16 steps. Pressure: -54.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:59:21 -171.697606 0.043003 LBFGSLineSearch: 1 00:59:21 -171.698638 0.031456 LBFGSLineSearch: 2 00:59:21 -171.699015 0.034195 LBFGSLineSearch: 3 00:59:21 -171.699272 0.019741 LBFGSLineSearch: 4 00:59:21 -171.699393 0.022125 LBFGSLineSearch: 5 00:59:21 -171.699455 0.015470 LBFGSLineSearch: 6 00:59:21 -171.699486 0.016613 LBFGSLineSearch: 7 00:59:21 -171.699766 0.013053 LBFGSLineSearch: 8 00:59:21 -171.699810 0.010551 LBFGSLineSearch: 9 00:59:21 -171.699843 0.008169 LBFGSLineSearch: 10 00:59:21 -171.699878 0.006119 LBFGSLineSearch: 11 00:59:22 -171.699897 0.001949 LBFGSLineSearch: 12 00:59:22 -171.699900 0.001115 LBFGSLineSearch: 13 00:59:22 -171.699900 0.000775 LBFGSLineSearch: 14 00:59:22 -171.699901 0.000063 LBFGSLineSearch: 15 00:59:22 -171.699901 0.000020 LBFGSLineSearch: 16 00:59:22 -171.699901 0.000000 Minimization converged after 16 steps. Pressure: -55.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:59:27 -172.564611 0.043236 LBFGSLineSearch: 1 00:59:27 -172.565671 0.032420 LBFGSLineSearch: 2 00:59:27 -172.566111 0.037628 LBFGSLineSearch: 3 00:59:27 -172.566436 0.020879 LBFGSLineSearch: 4 00:59:27 -172.566574 0.023237 LBFGSLineSearch: 5 00:59:27 -172.566649 0.015448 LBFGSLineSearch: 6 00:59:28 -172.566684 0.017647 LBFGSLineSearch: 7 00:59:28 -172.566926 0.017842 LBFGSLineSearch: 8 00:59:28 -172.567008 0.009568 LBFGSLineSearch: 9 00:59:28 -172.567038 0.009068 LBFGSLineSearch: 10 00:59:28 -172.567072 0.012031 LBFGSLineSearch: 11 00:59:28 -172.567108 0.008029 LBFGSLineSearch: 12 00:59:28 -172.567146 0.002073 LBFGSLineSearch: 13 00:59:28 -172.567148 0.001237 LBFGSLineSearch: 14 00:59:28 -172.567148 0.000981 LBFGSLineSearch: 15 00:59:29 -172.567149 0.000033 LBFGSLineSearch: 16 00:59:29 -172.567149 0.000009 Minimization converged after 16 steps. Pressure: -55.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:59:33 -173.437048 0.043493 LBFGSLineSearch: 1 00:59:34 -173.438140 0.033744 LBFGSLineSearch: 2 00:59:34 -173.438677 0.042771 LBFGSLineSearch: 3 00:59:34 -173.439099 0.021437 LBFGSLineSearch: 4 00:59:34 -173.439138 0.014777 LBFGSLineSearch: 5 00:59:34 -173.439209 0.017529 LBFGSLineSearch: 6 00:59:34 -173.439243 0.010195 LBFGSLineSearch: 7 00:59:34 -173.439292 0.010681 LBFGSLineSearch: 8 00:59:34 -173.439311 0.008592 LBFGSLineSearch: 9 00:59:34 -173.439368 0.005742 LBFGSLineSearch: 10 00:59:34 -173.439378 0.006165 LBFGSLineSearch: 11 00:59:34 -173.439386 0.005038 LBFGSLineSearch: 12 00:59:34 -173.439393 0.005024 LBFGSLineSearch: 13 00:59:34 -173.439410 0.000519 LBFGSLineSearch: 14 00:59:35 -173.439410 0.000176 LBFGSLineSearch: 15 00:59:35 -173.439410 0.000147 LBFGSLineSearch: 16 00:59:35 -173.439410 0.000017 LBFGSLineSearch: 17 00:59:35 -173.439410 0.000000 Minimization converged after 17 steps. Pressure: -56.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:59:39 -174.313288 0.043694 LBFGSLineSearch: 1 00:59:40 -174.314177 0.034945 LBFGSLineSearch: 2 00:59:40 -174.314474 0.016397 LBFGSLineSearch: 3 00:59:40 -174.314579 0.015705 LBFGSLineSearch: 4 00:59:40 -174.314629 0.016897 LBFGSLineSearch: 5 00:59:41 -174.314707 0.005362 LBFGSLineSearch: 6 00:59:41 -174.314714 0.004563 LBFGSLineSearch: 7 00:59:41 -174.314719 0.003611 LBFGSLineSearch: 8 00:59:41 -174.314727 0.002907 LBFGSLineSearch: 9 00:59:41 -174.314728 0.002215 LBFGSLineSearch: 10 00:59:41 -174.314731 0.001335 LBFGSLineSearch: 11 00:59:41 -174.314731 0.001470 LBFGSLineSearch: 12 00:59:41 -174.314732 0.001487 LBFGSLineSearch: 13 00:59:41 -174.314734 0.000460 LBFGSLineSearch: 14 00:59:42 -174.314734 0.000001 Minimization converged after 14 steps. Pressure: -56.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:59:46 -175.191605 0.043844 LBFGSLineSearch: 1 00:59:47 -175.192518 0.036917 LBFGSLineSearch: 2 00:59:47 -175.192929 0.024012 LBFGSLineSearch: 3 00:59:47 -175.193122 0.020192 LBFGSLineSearch: 4 00:59:47 -175.193271 0.025222 LBFGSLineSearch: 5 00:59:47 -175.193432 0.014023 LBFGSLineSearch: 6 00:59:47 -175.193477 0.006698 LBFGSLineSearch: 7 00:59:47 -175.193494 0.006339 LBFGSLineSearch: 8 00:59:47 -175.193506 0.004612 LBFGSLineSearch: 9 00:59:47 -175.193521 0.004461 LBFGSLineSearch: 10 00:59:47 -175.193523 0.002561 LBFGSLineSearch: 11 00:59:48 -175.193528 0.004200 LBFGSLineSearch: 12 00:59:48 -175.193531 0.003029 LBFGSLineSearch: 13 00:59:48 -175.193533 0.002119 LBFGSLineSearch: 14 00:59:48 -175.193538 0.000740 LBFGSLineSearch: 15 00:59:48 -175.193538 0.000019 LBFGSLineSearch: 16 00:59:48 -175.193538 0.000000 Minimization converged after 16 steps. Pressure: -57.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:59:53 -176.074742 0.044060 LBFGSLineSearch: 1 00:59:54 -176.075690 0.040454 LBFGSLineSearch: 2 00:59:54 -176.076449 0.047109 LBFGSLineSearch: 3 00:59:54 -176.077674 0.067719 LBFGSLineSearch: 4 00:59:54 -182.731026 2.973439 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 4 steps. Final forces: [[-5.90413455e-17 8.29476384e-01 7.84302314e-01] [-7.18347621e-01 -4.14738192e-01 7.84302314e-01] [ 7.18347621e-01 -4.14738192e-01 7.84302314e-01] [-2.86177486e-17 -8.29476384e-01 7.84302314e-01] [ 7.18347621e-01 4.14738192e-01 7.84302314e-01] [-7.18347621e-01 4.14738192e-01 7.84302314e-01] [-6.38467622e-37 -6.93446528e-19 -5.68208186e-01] [ 1.32875796e-29 -6.93446528e-19 -5.68208186e-01] [-1.54700233e-17 4.57876024e-01 -3.64728512e-01] [-3.96532269e-01 -2.28938012e-01 -3.64728512e-01] [ 3.96532269e-01 -2.28938012e-01 -3.64728512e-01] [ 1.54700233e-17 -4.57876024e-01 -3.64728512e-01] [ 3.96532269e-01 2.28938012e-01 -3.64728512e-01] [-3.96532269e-01 2.28938012e-01 -3.64728512e-01] [-2.47410951e-17 2.11855135e-01 -2.30171074e-01] [-1.83471929e-01 -1.05927567e-01 -2.30171074e-01] [ 1.83471929e-01 -1.05927567e-01 -2.30171074e-01] [-3.38051107e-18 -2.11855135e-01 -2.30171074e-01] [ 1.83471929e-01 1.05927567e-01 -2.30171074e-01] [-1.83471929e-01 1.05927567e-01 -2.30171074e-01]] Final stress: [ 3.63044144e-01 3.63044144e-01 1.84162114e-01 -3.75829178e-19 1.07744866e-34 -5.36658696e-17] Pressure: -57.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:59:59 -183.812514 3.027513 LBFGSLineSearch: 1 01:00:00 -188.123016 2.387354 LBFGSLineSearch: 2 01:00:00 -189.015771 1.958683 LBFGSLineSearch: 3 01:00:01 -197.978988 7.017650 LBFGSLineSearch: 4 01:00:02 -209.626010 9.069232 LBFGSLineSearch: 5 01:00:02 -209.856317 9.319613 Failed to get energy or crystal structure at pressure -57.5 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')