Model name? Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_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": "AB2_oP12_62_c_2c" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 5.606763197281499, "source-unit": "angstrom", "si-unit": "m", "si-value": 5.606763197281499e-10 }, "parameter-names": { "source-value": [ "b/a", "c/a", "x1", "z1", "x2", "z2", "x3", "z3" ] }, "parameter-values": { "source-value": [ 0.4872267301653738, 1.2273609110023704, 0.6874847392661378, 0.3347067925515663, 0.33426314147974123, 0.4456157909300025, 0.013164637694453418, 0.6780556755680962 ] }, "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_161871260430_000" ] ] }, "coordinates-file": { "source-value": "instance-1.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-1.poscar" }, "meta": { "uuid": "TE_506914307810_003-and-SM_531038274471_000-1753137344-tr", "path": "tr/TE_506914307810_003-and-SM_531038274471_000-1753137344-tr", "type": "tr", "_id": "TE_506914307810_003-and-SM_531038274471_000-1753137344-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003", "short-id": "TE_506914307810_003", "kimid-prefix": "EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe", "kimid-typecode": "te", "kimid-number": "506914307810", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe", "type": "te", "kimnum": "506914307810", "version": 3, "shortcode": "TE_506914307810", "kimcode": "EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003", "path": "te/EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003", "approved": true, "_id": "EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_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 AB2_oP12_62_c_2c 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 AB2_oP12_62_c_2c 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): 5.7358, b/a: 0.51555145, c/a: 1.279281, x1: 0.8026762, z1: 0.1703805, x2: 0.16541283, z2: 0.04518592, x3: 0.49285668, z3: 0.81631433, obtained from OpenKIM Reference Data item RD_161871260430_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 22:27:38.116500" }, "subject": { "extended-id": "Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000", "short-id": "SM_531038274471_000", "kimid-prefix": "Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC", "kimid-typecode": "sm", "kimid-number": "531038274471", "kimid-version": "000", "kimid-version-as-integer": 0, "name": "Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC", "type": "sm", "kimnum": "531038274471", "version": 0, "shortcode": "SM_531038274471", "kimcode": "Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000", "path": "sm/Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000", "approved": true, "_id": "Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000", "makeable": true, "subject": true, "driver": false, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Fe.html#Fe-Ti-C)", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "Modified embedded-atom method (MEAM) interatomic potentials for the Fe\u2013Ti\u2013C and Fe\u2013Ti\u2013N ternary systems have been developed based on the previously developed MEAM potentials for sub-unary and binary systems. An attempt was made to find a way to determine ternary potential parameters using the corresponding binary parameters. The calculated coherent interface properties, interfacial energy, work of separation and misfit strain energy between body-centered cubic Fe and NaCl-type TiC or TiN were reasonable when compared with relevant first-principles calculations under the same condition. The applicability of the present potentials for atomistic simulations to investigate nucleation kinetics of TiC or TiN precipitates and their effects on mechanical properties in steels is also demonstrated.", "developer": [ "5a167265-87e3-44e4-870e-759fac0c70d7", "59cc80e4-a52a-48c1-90e0-292f4f6782fe", "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e" ], "doi": "10.25950/82f4fba9", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "meam", "publication-year": "2019", "run-compatibility": "portable-models", "simulator-name": "LAMMPS", "simulator-potential": "meam/c", "source-citations": [ { "author": "Kim, Hyun-Kyu and Jung, Woo-Sang and Lee, Byeong-Joo", "doi": "10.1016/j.actamat.2009.03.019", "journal": "Acta Materialia", "number": "11", "pages": "3140--3147", "recordkey": "SM_531038274471_000a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Modified embedded-atom method interatomic potentials for the {F}e\u2013{T}i\u2013{C} and {F}e\u2013{T}i\u2013{N} ternary systems", "volume": "57", "year": "2009" } ], "species": [ "Fe", "Ti", "C" ], "title": "LAMMPS MEAM potential for Fe-Ti-C developed by Kim, Jung, and Lee (2009) v000", "created_on": "2023-11-29 17:14:14.307974" }, "test": "EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003", "simulator-model": "Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000", "domain": "openkim.org", "test-result-id": "TE_506914307810_003-and-SM_531038274471_000-1753137344-tr", "created_on": "2025-07-21 23:13:19.975156", "dependencies": [] }, "created_on": "2025-07-21 23:13:19.975156", "inserted_on": "2025-07-21 23:17:40.373178", "latest": true } ] NOTE: The configuration you provided has a maximum force component 0.0006749414734036479 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Performing energy scan... Pressure: 0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:50:14 -62.294827 0.027437 LBFGSLineSearch: 1 23:50:17 -62.295051 0.010386 LBFGSLineSearch: 2 23:50:18 -62.295067 0.005522 LBFGSLineSearch: 3 23:50:20 -62.295074 0.001610 LBFGSLineSearch: 4 23:50:20 -62.295076 0.001629 LBFGSLineSearch: 5 23:50:21 -62.295076 0.001872 LBFGSLineSearch: 6 23:50:22 -62.295077 0.001339 LBFGSLineSearch: 7 23:50:25 -62.295078 0.001881 LBFGSLineSearch: 8 23:50:28 -62.295079 0.001279 LBFGSLineSearch: 9 23:50:30 -62.295079 0.001309 LBFGSLineSearch: 10 23:50:33 -62.295080 0.001782 LBFGSLineSearch: 11 23:50:34 -62.295081 0.000622 LBFGSLineSearch: 12 23:50:35 -62.295081 0.000491 LBFGSLineSearch: 13 23:50:36 -62.295081 0.000563 LBFGSLineSearch: 14 23:50:38 -62.295081 0.000173 LBFGSLineSearch: 15 23:50:40 -62.295081 0.000013 LBFGSLineSearch: 16 23:50:43 -62.295081 0.000000 Minimization converged after 16 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:50:54 -62.254862 0.003352 LBFGSLineSearch: 1 23:50:57 -62.254866 0.001117 LBFGSLineSearch: 2 23:51:00 -62.254866 0.000736 LBFGSLineSearch: 3 23:51:02 -62.254866 0.000198 LBFGSLineSearch: 4 23:51:06 -62.254866 0.000235 LBFGSLineSearch: 5 23:51:08 -62.254866 0.000197 LBFGSLineSearch: 6 23:51:11 -62.254866 0.000204 LBFGSLineSearch: 7 23:51:14 -62.254866 0.000187 LBFGSLineSearch: 8 23:51:18 -62.254866 0.000198 LBFGSLineSearch: 9 23:51:22 -62.254866 0.000167 LBFGSLineSearch: 10 23:51:26 -62.254866 0.000150 LBFGSLineSearch: 11 23:51:30 -62.254866 0.000123 LBFGSLineSearch: 12 23:51:35 -62.254866 0.000086 LBFGSLineSearch: 13 23:51:39 -62.254866 0.000065 LBFGSLineSearch: 14 23:51:44 -62.254866 0.000000 Minimization converged after 14 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:51:58 -62.209730 0.003761 LBFGSLineSearch: 1 23:52:01 -62.209735 0.001253 LBFGSLineSearch: 2 23:52:04 -62.209735 0.000826 LBFGSLineSearch: 3 23:52:08 -62.209735 0.000222 LBFGSLineSearch: 4 23:52:11 -62.209735 0.000270 LBFGSLineSearch: 5 23:52:13 -62.209735 0.000203 LBFGSLineSearch: 6 23:52:16 -62.209735 0.000242 LBFGSLineSearch: 7 23:52:20 -62.209735 0.000266 LBFGSLineSearch: 8 23:52:23 -62.209735 0.000245 LBFGSLineSearch: 9 23:52:27 -62.209735 0.000219 LBFGSLineSearch: 10 23:52:31 -62.209735 0.000165 LBFGSLineSearch: 11 23:52:34 -62.209735 0.000079 LBFGSLineSearch: 12 23:52:37 -62.209735 0.000103 LBFGSLineSearch: 13 23:52:40 -62.209735 0.000010 LBFGSLineSearch: 14 23:52:43 -62.209735 0.000000 Minimization converged after 14 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:53:03 -62.159083 0.004221 LBFGSLineSearch: 1 23:53:08 -62.159088 0.001405 LBFGSLineSearch: 2 23:53:12 -62.159089 0.000926 LBFGSLineSearch: 3 23:53:17 -62.159089 0.000244 LBFGSLineSearch: 4 23:53:20 -62.159089 0.000251 LBFGSLineSearch: 5 23:53:23 -62.159089 0.000269 LBFGSLineSearch: 6 23:53:27 -62.159089 0.000220 LBFGSLineSearch: 7 23:53:31 -62.159089 0.000212 LBFGSLineSearch: 8 23:53:33 -62.159089 0.000292 LBFGSLineSearch: 9 23:53:38 -62.159089 0.000211 LBFGSLineSearch: 10 23:53:43 -62.159089 0.000199 LBFGSLineSearch: 11 23:53:46 -62.159089 0.000173 LBFGSLineSearch: 12 23:53:49 -62.159089 0.000088 LBFGSLineSearch: 13 23:53:50 -62.159089 0.000101 LBFGSLineSearch: 14 23:53:51 -62.159089 0.000047 LBFGSLineSearch: 15 23:53:53 -62.159089 0.000000 Minimization converged after 15 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:54:09 -62.102247 0.004737 LBFGSLineSearch: 1 23:54:14 -62.102254 0.001575 LBFGSLineSearch: 2 23:54:17 -62.102254 0.001039 LBFGSLineSearch: 3 23:54:21 -62.102255 0.000267 LBFGSLineSearch: 4 23:54:22 -62.102255 0.000271 LBFGSLineSearch: 5 23:54:25 -62.102255 0.000299 LBFGSLineSearch: 6 23:54:29 -62.102255 0.000236 LBFGSLineSearch: 7 23:54:32 -62.102255 0.000303 LBFGSLineSearch: 8 23:54:38 -62.102255 0.000234 LBFGSLineSearch: 9 23:54:42 -62.102255 0.000276 LBFGSLineSearch: 10 23:54:45 -62.102255 0.000210 LBFGSLineSearch: 11 23:54:46 -62.102255 0.000103 LBFGSLineSearch: 12 23:54:48 -62.102255 0.000116 LBFGSLineSearch: 13 23:54:50 -62.102255 0.000024 LBFGSLineSearch: 14 23:54:53 -62.102255 0.000000 Minimization converged after 14 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:55:10 -62.038469 0.005315 LBFGSLineSearch: 1 23:55:14 -62.038477 0.001766 LBFGSLineSearch: 2 23:55:18 -62.038478 0.001165 LBFGSLineSearch: 3 23:55:20 -62.038478 0.000298 LBFGSLineSearch: 4 23:55:22 -62.038478 0.000304 LBFGSLineSearch: 5 23:55:25 -62.038478 0.000337 LBFGSLineSearch: 6 23:55:29 -62.038478 0.000265 LBFGSLineSearch: 7 23:55:32 -62.038478 0.000341 LBFGSLineSearch: 8 23:55:35 -62.038478 0.000262 LBFGSLineSearch: 9 23:55:37 -62.038478 0.000271 LBFGSLineSearch: 10 23:55:41 -62.038478 0.000228 LBFGSLineSearch: 11 23:55:46 -62.038478 0.000128 LBFGSLineSearch: 12 23:55:49 -62.038478 0.000116 LBFGSLineSearch: 13 23:55:53 -62.038478 0.000108 LBFGSLineSearch: 14 23:55:55 -62.038478 0.000000 Minimization converged after 14 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:56:13 -61.966903 0.005965 LBFGSLineSearch: 1 23:56:17 -61.966913 0.001979 LBFGSLineSearch: 2 23:56:20 -61.966914 0.001307 LBFGSLineSearch: 3 23:56:23 -61.966914 0.000335 LBFGSLineSearch: 4 23:56:26 -61.966914 0.000341 LBFGSLineSearch: 5 23:56:27 -61.966914 0.000380 LBFGSLineSearch: 6 23:56:29 -61.966914 0.000297 LBFGSLineSearch: 7 23:56:33 -61.966914 0.000383 LBFGSLineSearch: 8 23:56:37 -61.966914 0.000294 LBFGSLineSearch: 9 23:56:40 -61.966914 0.000292 LBFGSLineSearch: 10 23:56:43 -61.966914 0.000387 LBFGSLineSearch: 11 23:56:45 -61.966914 0.000248 LBFGSLineSearch: 12 23:56:48 -61.966914 0.000129 LBFGSLineSearch: 13 23:56:50 -61.966915 0.000080 LBFGSLineSearch: 14 23:56:52 -61.966915 0.000023 LBFGSLineSearch: 15 23:56:53 -61.966915 0.000000 Minimization converged after 15 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:57:11 -61.886600 0.006693 LBFGSLineSearch: 1 23:57:13 -61.886614 0.002218 LBFGSLineSearch: 2 23:57:15 -61.886614 0.001465 LBFGSLineSearch: 3 23:57:18 -61.886615 0.000375 LBFGSLineSearch: 4 23:57:20 -61.886615 0.000383 LBFGSLineSearch: 5 23:57:21 -61.886615 0.000429 LBFGSLineSearch: 6 23:57:23 -61.886615 0.000333 LBFGSLineSearch: 7 23:57:23 -61.886615 0.000430 LBFGSLineSearch: 8 23:57:24 -61.886615 0.000330 LBFGSLineSearch: 9 23:57:24 -61.886615 0.000329 LBFGSLineSearch: 10 23:57:25 -61.886615 0.000442 LBFGSLineSearch: 11 23:57:25 -61.886615 0.000281 LBFGSLineSearch: 12 23:57:26 -61.886615 0.000146 LBFGSLineSearch: 13 23:57:29 -61.886615 0.000101 LBFGSLineSearch: 14 23:57:29 -61.886615 0.000019 LBFGSLineSearch: 15 23:57:30 -61.886615 0.000000 Minimization converged after 15 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:57:46 -61.796499 0.007510 LBFGSLineSearch: 1 23:57:49 -61.796516 0.002486 LBFGSLineSearch: 2 23:57:52 -61.796517 0.001643 LBFGSLineSearch: 3 23:57:55 -61.796518 0.000420 LBFGSLineSearch: 4 23:57:57 -61.796518 0.000430 LBFGSLineSearch: 5 23:57:59 -61.796518 0.000484 LBFGSLineSearch: 6 23:58:00 -61.796518 0.000374 LBFGSLineSearch: 7 23:58:02 -61.796518 0.000446 LBFGSLineSearch: 8 23:58:04 -61.796518 0.000435 LBFGSLineSearch: 9 23:58:07 -61.796518 0.000376 LBFGSLineSearch: 10 23:58:10 -61.796518 0.000520 LBFGSLineSearch: 11 23:58:13 -61.796518 0.000277 LBFGSLineSearch: 12 23:58:16 -61.796518 0.000284 LBFGSLineSearch: 13 23:58:20 -61.796518 0.000166 LBFGSLineSearch: 14 23:58:23 -61.796518 0.000137 LBFGSLineSearch: 15 23:58:26 -61.796518 0.000136 LBFGSLineSearch: 16 23:58:29 -61.796518 0.000000 Minimization converged after 16 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:58:43 -61.695409 0.008426 LBFGSLineSearch: 1 23:58:46 -61.695430 0.002784 LBFGSLineSearch: 2 23:58:47 -61.695431 0.001842 LBFGSLineSearch: 3 23:58:48 -61.695432 0.000471 LBFGSLineSearch: 4 23:58:49 -61.695432 0.000482 LBFGSLineSearch: 5 23:58:50 -61.695432 0.000547 LBFGSLineSearch: 6 23:58:51 -61.695432 0.000419 LBFGSLineSearch: 7 23:58:53 -61.695432 0.000446 LBFGSLineSearch: 8 23:58:56 -61.695432 0.000589 LBFGSLineSearch: 9 23:59:01 -61.695432 0.000421 LBFGSLineSearch: 10 23:59:05 -61.695432 0.000389 LBFGSLineSearch: 11 23:59:07 -61.695432 0.000188 LBFGSLineSearch: 12 23:59:07 -61.695432 0.000187 LBFGSLineSearch: 13 23:59:08 -61.695432 0.000156 LBFGSLineSearch: 14 23:59:09 -61.695432 0.000010 Minimization converged after 14 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:59:23 -61.581994 0.009463 LBFGSLineSearch: 1 23:59:28 -61.582021 0.003115 LBFGSLineSearch: 2 23:59:32 -61.582022 0.002066 LBFGSLineSearch: 3 23:59:33 -61.582023 0.000528 LBFGSLineSearch: 4 23:59:34 -61.582023 0.000538 LBFGSLineSearch: 5 23:59:35 -61.582023 0.000616 LBFGSLineSearch: 6 23:59:35 -61.582024 0.000471 LBFGSLineSearch: 7 23:59:36 -61.582024 0.000463 LBFGSLineSearch: 8 23:59:37 -61.582024 0.000607 LBFGSLineSearch: 9 23:59:39 -61.582024 0.000477 LBFGSLineSearch: 10 23:59:41 -61.582024 0.000445 LBFGSLineSearch: 11 23:59:43 -61.582024 0.000211 LBFGSLineSearch: 12 23:59:43 -61.582024 0.000209 LBFGSLineSearch: 13 23:59:44 -61.582024 0.000175 LBFGSLineSearch: 14 23:59:45 -61.582024 0.000000 Minimization converged after 14 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 23:59:59 -61.454761 0.010605 LBFGSLineSearch: 1 23:59:59 -61.454794 0.003492 LBFGSLineSearch: 2 00:00:00 -61.454796 0.002314 LBFGSLineSearch: 3 00:00:00 -61.454797 0.000592 LBFGSLineSearch: 4 00:00:01 -61.454798 0.000608 LBFGSLineSearch: 5 00:00:02 -61.454798 0.000702 LBFGSLineSearch: 6 00:00:04 -61.454798 0.000531 LBFGSLineSearch: 7 00:00:05 -61.454798 0.000522 LBFGSLineSearch: 8 00:00:06 -61.454798 0.000646 LBFGSLineSearch: 9 00:00:09 -61.454798 0.000538 LBFGSLineSearch: 10 00:00:12 -61.454798 0.000555 LBFGSLineSearch: 11 00:00:16 -61.454798 0.000426 LBFGSLineSearch: 12 00:00:19 -61.454798 0.000426 LBFGSLineSearch: 13 00:00:22 -61.454798 0.000233 LBFGSLineSearch: 14 00:00:24 -61.454798 0.000234 LBFGSLineSearch: 15 00:00:25 -61.454798 0.000096 LBFGSLineSearch: 16 00:00:27 -61.454799 0.000000 Minimization converged after 16 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:00:41 -61.312035 0.011897 LBFGSLineSearch: 1 00:00:42 -61.312076 0.003909 LBFGSLineSearch: 2 00:00:43 -61.312079 0.002593 LBFGSLineSearch: 3 00:00:43 -61.312080 0.000663 LBFGSLineSearch: 4 00:00:44 -61.312081 0.000682 LBFGSLineSearch: 5 00:00:47 -61.312081 0.000795 LBFGSLineSearch: 6 00:00:49 -61.312081 0.000601 LBFGSLineSearch: 7 00:00:50 -61.312081 0.000760 LBFGSLineSearch: 8 00:00:51 -61.312081 0.000611 LBFGSLineSearch: 9 00:00:51 -61.312081 0.000611 LBFGSLineSearch: 10 00:00:51 -61.312081 0.000863 LBFGSLineSearch: 11 00:00:52 -61.312082 0.000529 LBFGSLineSearch: 12 00:00:52 -61.312082 0.000263 LBFGSLineSearch: 13 00:00:52 -61.312082 0.000269 LBFGSLineSearch: 14 00:00:52 -61.312082 0.000236 LBFGSLineSearch: 15 00:00:53 -61.312082 0.000000 Minimization converged after 15 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:01:04 -61.151940 0.013345 LBFGSLineSearch: 1 00:01:05 -61.151993 0.004374 LBFGSLineSearch: 2 00:01:05 -61.151996 0.002905 LBFGSLineSearch: 3 00:01:06 -61.151998 0.000743 LBFGSLineSearch: 4 00:01:07 -61.151998 0.000765 LBFGSLineSearch: 5 00:01:09 -61.151998 0.000902 LBFGSLineSearch: 6 00:01:15 -61.151998 0.000680 LBFGSLineSearch: 7 00:01:19 -61.151999 0.000847 LBFGSLineSearch: 8 00:01:22 -61.151999 0.000694 LBFGSLineSearch: 9 00:01:23 -61.151999 0.000694 LBFGSLineSearch: 10 00:01:24 -61.151999 0.000994 LBFGSLineSearch: 11 00:01:24 -61.151999 0.000602 LBFGSLineSearch: 12 00:01:25 -61.151999 0.000299 LBFGSLineSearch: 13 00:01:25 -61.151999 0.000306 LBFGSLineSearch: 14 00:01:26 -61.151999 0.000258 LBFGSLineSearch: 15 00:01:26 -61.152000 0.000036 LBFGSLineSearch: 16 00:01:27 -61.152000 0.000008 Minimization converged after 16 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:01:39 -60.972380 0.014970 LBFGSLineSearch: 1 00:01:41 -60.972445 0.004893 LBFGSLineSearch: 2 00:01:42 -60.972449 0.003253 LBFGSLineSearch: 3 00:01:42 -60.972452 0.000833 LBFGSLineSearch: 4 00:01:43 -60.972452 0.000859 LBFGSLineSearch: 5 00:01:44 -60.972452 0.001025 LBFGSLineSearch: 6 00:01:45 -60.972452 0.000773 LBFGSLineSearch: 7 00:01:46 -60.972453 0.000945 LBFGSLineSearch: 8 00:01:47 -60.972453 0.000791 LBFGSLineSearch: 9 00:01:49 -60.972453 0.000790 LBFGSLineSearch: 10 00:01:51 -60.972453 0.001147 LBFGSLineSearch: 11 00:01:53 -60.972453 0.000688 LBFGSLineSearch: 12 00:01:54 -60.972454 0.000341 LBFGSLineSearch: 13 00:01:54 -60.972454 0.000349 LBFGSLineSearch: 14 00:01:55 -60.972454 0.000290 LBFGSLineSearch: 15 00:01:56 -60.972454 0.000133 LBFGSLineSearch: 16 00:01:57 -60.972454 0.000012 LBFGSLineSearch: 17 00:02:01 -60.972454 0.000000 Minimization converged after 17 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:02:17 -60.771004 0.016788 LBFGSLineSearch: 1 00:02:18 -60.771086 0.005470 LBFGSLineSearch: 2 00:02:18 -60.771091 0.003645 LBFGSLineSearch: 3 00:02:19 -60.771094 0.000931 LBFGSLineSearch: 4 00:02:19 -60.771094 0.000963 LBFGSLineSearch: 5 00:02:19 -60.771094 0.001165 LBFGSLineSearch: 6 00:02:20 -60.771095 0.000875 LBFGSLineSearch: 7 00:02:21 -60.771095 0.001037 LBFGSLineSearch: 8 00:02:21 -60.771095 0.000902 LBFGSLineSearch: 9 00:02:22 -60.771096 0.000899 LBFGSLineSearch: 10 00:02:22 -60.771096 0.001326 LBFGSLineSearch: 11 00:02:23 -60.771096 0.000787 LBFGSLineSearch: 12 00:02:24 -60.771096 0.000389 LBFGSLineSearch: 13 00:02:24 -60.771096 0.000399 LBFGSLineSearch: 14 00:02:25 -60.771096 0.000342 LBFGSLineSearch: 15 00:02:26 -60.771097 0.000247 LBFGSLineSearch: 16 00:02:27 -60.771097 0.000057 LBFGSLineSearch: 17 00:02:28 -60.771097 0.000011 LBFGSLineSearch: 18 00:02:29 -60.771097 0.000000 Minimization converged after 18 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:02:44 -60.545185 0.018826 LBFGSLineSearch: 1 00:02:46 -60.545288 0.006113 LBFGSLineSearch: 2 00:02:48 -60.545295 0.004081 LBFGSLineSearch: 3 00:02:49 -60.545298 0.001042 LBFGSLineSearch: 4 00:02:49 -60.545298 0.001081 LBFGSLineSearch: 5 00:02:49 -60.545299 0.001327 LBFGSLineSearch: 6 00:02:50 -60.545299 0.000994 LBFGSLineSearch: 7 00:02:51 -60.545300 0.001133 LBFGSLineSearch: 8 00:02:53 -60.545300 0.001032 LBFGSLineSearch: 9 00:02:54 -60.545300 0.001273 LBFGSLineSearch: 10 00:02:55 -60.545301 0.000730 LBFGSLineSearch: 11 00:02:57 -60.545301 0.000870 LBFGSLineSearch: 12 00:02:59 -60.545301 0.000766 LBFGSLineSearch: 13 00:02:59 -60.545301 0.000458 LBFGSLineSearch: 14 00:03:00 -60.545302 0.000037 LBFGSLineSearch: 15 00:03:01 -60.545302 0.000000 Minimization converged after 15 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:03:16 -60.291986 0.021110 LBFGSLineSearch: 1 00:03:18 -60.292116 0.006828 LBFGSLineSearch: 2 00:03:18 -60.292123 0.004569 LBFGSLineSearch: 3 00:03:19 -60.292128 0.001167 LBFGSLineSearch: 4 00:03:20 -60.292128 0.001214 LBFGSLineSearch: 5 00:03:20 -60.292128 0.001515 LBFGSLineSearch: 6 00:03:21 -60.292129 0.001132 LBFGSLineSearch: 7 00:03:22 -60.292130 0.001219 LBFGSLineSearch: 8 00:03:22 -60.292130 0.001185 LBFGSLineSearch: 9 00:03:23 -60.292131 0.001554 LBFGSLineSearch: 10 00:03:23 -60.292131 0.000921 LBFGSLineSearch: 11 00:03:24 -60.292132 0.001089 LBFGSLineSearch: 12 00:03:25 -60.292132 0.000536 LBFGSLineSearch: 13 00:03:25 -60.292132 0.000122 LBFGSLineSearch: 14 00:03:26 -60.292132 0.000002 Minimization converged after 14 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:03:41 -60.008123 0.023667 LBFGSLineSearch: 1 00:03:42 -60.008285 0.007623 LBFGSLineSearch: 2 00:03:42 -60.008295 0.005112 LBFGSLineSearch: 3 00:03:43 -60.008300 0.001306 LBFGSLineSearch: 4 00:03:44 -60.008300 0.001364 LBFGSLineSearch: 5 00:03:45 -60.008301 0.001731 LBFGSLineSearch: 6 00:03:46 -60.008302 0.001291 LBFGSLineSearch: 7 00:03:47 -60.008303 0.001289 LBFGSLineSearch: 8 00:03:47 -60.008303 0.001364 LBFGSLineSearch: 9 00:03:47 -60.008304 0.001893 LBFGSLineSearch: 10 00:03:48 -60.008305 0.001168 LBFGSLineSearch: 11 00:03:49 -60.008305 0.001167 LBFGSLineSearch: 12 00:03:49 -60.008306 0.000619 LBFGSLineSearch: 13 00:03:50 -60.008306 0.000106 LBFGSLineSearch: 14 00:03:51 -60.008306 0.000001 Minimization converged after 14 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:04:05 -59.689927 0.026531 LBFGSLineSearch: 1 00:04:06 -59.690129 0.008504 LBFGSLineSearch: 2 00:04:06 -59.690141 0.005722 LBFGSLineSearch: 3 00:04:07 -59.690148 0.001461 LBFGSLineSearch: 4 00:04:07 -59.690149 0.001532 LBFGSLineSearch: 5 00:04:07 -59.690149 0.001983 LBFGSLineSearch: 6 00:04:08 -59.690150 0.001475 LBFGSLineSearch: 7 00:04:09 -59.690151 0.001537 LBFGSLineSearch: 8 00:04:10 -59.690153 0.001575 LBFGSLineSearch: 9 00:04:11 -59.690153 0.002280 LBFGSLineSearch: 10 00:04:12 -59.690154 0.001430 LBFGSLineSearch: 11 00:04:14 -59.690155 0.001281 LBFGSLineSearch: 12 00:04:16 -59.690155 0.000683 LBFGSLineSearch: 13 00:04:18 -59.690155 0.000707 LBFGSLineSearch: 14 00:04:20 -59.690155 0.000625 LBFGSLineSearch: 15 00:04:21 -59.690156 0.000520 LBFGSLineSearch: 16 00:04:22 -59.690156 0.000128 LBFGSLineSearch: 17 00:04:23 -59.690156 0.000000 Minimization converged after 17 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:04:37 -59.333301 0.029738 LBFGSLineSearch: 1 00:04:38 -59.333554 0.009482 LBFGSLineSearch: 2 00:04:39 -59.333569 0.006403 LBFGSLineSearch: 3 00:04:41 -59.333577 0.001635 LBFGSLineSearch: 4 00:04:42 -59.333578 0.001723 LBFGSLineSearch: 5 00:04:42 -59.333579 0.002275 LBFGSLineSearch: 6 00:04:43 -59.333580 0.001690 LBFGSLineSearch: 7 00:04:44 -59.333582 0.001819 LBFGSLineSearch: 8 00:04:45 -59.333583 0.001821 LBFGSLineSearch: 9 00:04:46 -59.333584 0.002679 LBFGSLineSearch: 10 00:04:48 -59.333586 0.001657 LBFGSLineSearch: 11 00:04:48 -59.333586 0.001588 LBFGSLineSearch: 12 00:04:49 -59.333587 0.000841 LBFGSLineSearch: 13 00:04:52 -59.333587 0.000248 LBFGSLineSearch: 14 00:04:53 -59.333588 0.000002 Minimization converged after 14 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:05:05 -58.933674 0.033326 LBFGSLineSearch: 1 00:05:06 -58.933990 0.010562 LBFGSLineSearch: 2 00:05:07 -58.934009 0.007162 LBFGSLineSearch: 3 00:05:08 -58.934019 0.001830 LBFGSLineSearch: 4 00:05:09 -58.934020 0.001938 LBFGSLineSearch: 5 00:05:11 -58.934021 0.002614 LBFGSLineSearch: 6 00:05:13 -58.934022 0.001942 LBFGSLineSearch: 7 00:05:17 -58.934025 0.002014 LBFGSLineSearch: 8 00:05:20 -58.934027 0.002123 LBFGSLineSearch: 9 00:05:23 -58.934028 0.003008 LBFGSLineSearch: 10 00:05:27 -58.934030 0.001950 LBFGSLineSearch: 11 00:05:31 -58.934031 0.001875 LBFGSLineSearch: 12 00:05:32 -58.934032 0.001025 LBFGSLineSearch: 13 00:05:35 -58.934032 0.000929 LBFGSLineSearch: 14 00:05:37 -58.934033 0.000359 LBFGSLineSearch: 15 00:05:39 -58.934033 0.000000 Minimization converged after 15 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:05:52 -58.485949 0.037341 LBFGSLineSearch: 1 00:05:57 -58.486343 0.011756 LBFGSLineSearch: 2 00:06:00 -58.486366 0.008013 LBFGSLineSearch: 3 00:06:04 -58.486378 0.002049 LBFGSLineSearch: 4 00:06:08 -58.486380 0.002183 LBFGSLineSearch: 5 00:06:12 -58.486381 0.003013 LBFGSLineSearch: 6 00:06:15 -58.486383 0.002239 LBFGSLineSearch: 7 00:06:20 -58.486386 0.002388 LBFGSLineSearch: 8 00:06:24 -58.486388 0.002979 LBFGSLineSearch: 9 00:06:26 -58.486391 0.002892 LBFGSLineSearch: 10 00:06:28 -58.486393 0.001989 LBFGSLineSearch: 11 00:06:29 -58.486395 0.002156 LBFGSLineSearch: 12 00:06:30 -58.486396 0.001190 LBFGSLineSearch: 13 00:06:32 -58.486396 0.000785 LBFGSLineSearch: 14 00:06:32 -58.486397 0.000391 LBFGSLineSearch: 15 00:06:34 -58.486397 0.000003 Minimization converged after 15 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:06:50 -57.984445 0.041830 LBFGSLineSearch: 1 00:06:54 -57.984935 0.013071 LBFGSLineSearch: 2 00:06:57 -57.984963 0.008962 LBFGSLineSearch: 3 00:06:58 -57.984979 0.002296 LBFGSLineSearch: 4 00:06:59 -57.984981 0.002463 LBFGSLineSearch: 5 00:06:59 -57.984983 0.003484 LBFGSLineSearch: 6 00:07:00 -57.984986 0.002593 LBFGSLineSearch: 7 00:07:01 -57.984990 0.002865 LBFGSLineSearch: 8 00:07:03 -57.984992 0.003687 LBFGSLineSearch: 9 00:07:06 -57.984997 0.003282 LBFGSLineSearch: 10 00:07:10 -57.985000 0.001763 LBFGSLineSearch: 11 00:07:12 -57.985003 0.001276 LBFGSLineSearch: 12 00:07:15 -57.985003 0.001464 LBFGSLineSearch: 13 00:07:18 -57.985003 0.001472 LBFGSLineSearch: 14 00:07:21 -57.985004 0.001151 LBFGSLineSearch: 15 00:07:23 -57.985005 0.001634 LBFGSLineSearch: 16 00:07:24 -57.985005 0.000730 LBFGSLineSearch: 17 00:07:25 -57.985005 0.000006 Minimization converged after 17 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:07:40 -57.422839 0.046850 LBFGSLineSearch: 1 00:07:42 -57.423450 0.014514 LBFGSLineSearch: 2 00:07:43 -57.423484 0.010031 LBFGSLineSearch: 3 00:07:45 -57.423504 0.002575 LBFGSLineSearch: 4 00:07:47 -57.423506 0.002784 LBFGSLineSearch: 5 00:07:49 -57.423508 0.004038 LBFGSLineSearch: 6 00:07:50 -57.423512 0.003020 LBFGSLineSearch: 7 00:07:52 -57.423518 0.003480 LBFGSLineSearch: 8 00:07:54 -57.423522 0.003956 LBFGSLineSearch: 9 00:07:56 -57.423526 0.004618 LBFGSLineSearch: 10 00:07:59 -57.423531 0.003224 LBFGSLineSearch: 11 00:08:02 -57.423535 0.003464 LBFGSLineSearch: 12 00:08:05 -57.423538 0.001798 LBFGSLineSearch: 13 00:08:08 -57.423538 0.001213 LBFGSLineSearch: 14 00:08:09 -57.423540 0.000029 LBFGSLineSearch: 15 00:08:10 -57.423540 0.000000 Minimization converged after 15 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:08:27 -56.794103 0.052453 LBFGSLineSearch: 1 00:08:29 -56.794861 0.016098 LBFGSLineSearch: 2 00:08:30 -56.794903 0.011230 LBFGSLineSearch: 3 00:08:31 -56.794928 0.002896 LBFGSLineSearch: 4 00:08:33 -56.794931 0.003161 LBFGSLineSearch: 5 00:08:35 -56.794934 0.004707 LBFGSLineSearch: 6 00:08:38 -56.794939 0.003550 LBFGSLineSearch: 7 00:08:42 -56.794946 0.004286 LBFGSLineSearch: 8 00:08:46 -56.794952 0.003983 LBFGSLineSearch: 9 00:08:49 -56.794957 0.006453 LBFGSLineSearch: 10 00:08:52 -56.794968 0.004200 LBFGSLineSearch: 11 00:08:53 -56.794972 0.004021 LBFGSLineSearch: 12 00:08:54 -56.794977 0.002313 LBFGSLineSearch: 13 00:08:56 -56.794979 0.001160 LBFGSLineSearch: 14 00:09:00 -56.794982 0.000475 LBFGSLineSearch: 15 00:09:01 -56.794982 0.000063 LBFGSLineSearch: 16 00:09:04 -56.794982 0.000000 Minimization converged after 16 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:09:18 -56.090435 0.058712 LBFGSLineSearch: 1 00:09:19 -56.091375 0.017823 LBFGSLineSearch: 2 00:09:21 -56.091427 0.012589 LBFGSLineSearch: 3 00:09:22 -56.091458 0.003270 LBFGSLineSearch: 4 00:09:23 -56.091462 0.003610 LBFGSLineSearch: 5 00:09:24 -56.091466 0.005520 LBFGSLineSearch: 6 00:09:25 -56.091473 0.004224 LBFGSLineSearch: 7 00:09:27 -56.091482 0.005227 LBFGSLineSearch: 8 00:09:29 -56.091492 0.004992 LBFGSLineSearch: 9 00:09:31 -56.091498 0.008209 LBFGSLineSearch: 10 00:09:33 -56.091517 0.005187 LBFGSLineSearch: 11 00:09:34 -56.091524 0.006245 LBFGSLineSearch: 12 00:09:35 -56.091536 0.003253 LBFGSLineSearch: 13 00:09:38 -56.091537 0.002135 LBFGSLineSearch: 14 00:09:41 -56.091544 0.000604 LBFGSLineSearch: 15 00:09:44 -56.091544 0.000023 LBFGSLineSearch: 16 00:09:47 -56.091544 0.000002 Minimization converged after 16 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:10:04 -55.303213 0.065695 LBFGSLineSearch: 1 00:10:07 -55.304378 0.019687 LBFGSLineSearch: 2 00:10:09 -55.304440 0.014151 LBFGSLineSearch: 3 00:10:12 -55.304480 0.003768 LBFGSLineSearch: 4 00:10:14 -55.304485 0.004170 LBFGSLineSearch: 5 00:10:17 -55.304491 0.006551 LBFGSLineSearch: 6 00:10:21 -55.304501 0.005135 LBFGSLineSearch: 7 00:10:26 -55.304512 0.006462 LBFGSLineSearch: 8 00:10:28 -55.304528 0.006485 LBFGSLineSearch: 9 00:10:29 -55.304537 0.009974 LBFGSLineSearch: 10 00:10:31 -55.304582 0.009713 LBFGSLineSearch: 11 00:10:35 -55.304625 0.004497 LBFGSLineSearch: 12 00:10:38 -55.304627 0.005341 LBFGSLineSearch: 13 00:10:41 -55.304629 0.006050 LBFGSLineSearch: 14 00:10:46 -55.304653 0.000358 LBFGSLineSearch: 15 00:10:47 -55.304653 0.000083 LBFGSLineSearch: 16 00:10:48 -55.304653 0.000001 Minimization converged after 16 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:11:03 -54.423070 0.073466 LBFGSLineSearch: 1 00:11:07 -54.424509 0.021650 LBFGSLineSearch: 2 00:11:11 -54.424584 0.016063 LBFGSLineSearch: 3 00:11:14 -54.424637 0.004655 LBFGSLineSearch: 4 00:11:16 -54.424645 0.005003 LBFGSLineSearch: 5 00:11:17 -54.424654 0.008070 LBFGSLineSearch: 6 00:11:18 -54.424669 0.006627 LBFGSLineSearch: 7 00:11:20 -54.424684 0.008553 LBFGSLineSearch: 8 00:11:25 -54.424724 0.011603 LBFGSLineSearch: 9 00:11:29 -54.424779 0.014177 LBFGSLineSearch: 10 00:11:33 -54.424926 0.026669 LBFGSLineSearch: 11 00:11:36 -54.490559 0.382637 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 11 steps. Final forces: [[-2.65060299e-03 0.00000000e+00 2.75426137e-01] [ 2.65060299e-03 0.00000000e+00 2.75426137e-01] [ 2.65060299e-03 0.00000000e+00 -2.75426137e-01] [-2.65060299e-03 0.00000000e+00 -2.75426137e-01] [-3.89991313e-02 1.79899244e-29 1.86370359e-02] [ 3.89991313e-02 -1.79899244e-29 1.86370359e-02] [ 3.89991313e-02 -1.79899244e-29 -1.86370359e-02] [-3.89991313e-02 1.79899244e-29 -1.86370359e-02] [ 8.07996248e-02 -4.49748111e-30 -3.90922241e-01] [-8.07996248e-02 4.49748111e-30 -3.90922241e-01] [-8.07996248e-02 0.00000000e+00 3.90922241e-01] [ 8.07996248e-02 0.00000000e+00 3.90922241e-01]] Final stress: [-0.06739695 -0.09817064 -0.06991792 0. 0. 0. ] Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:11:50 -53.512112 0.399185 LBFGSLineSearch: 1 00:11:52 -53.547582 0.378897 LBFGSLineSearch: 2 00:11:53 -53.602538 0.338565 LBFGSLineSearch: 3 00:11:55 -53.729312 0.994395 LBFGSLineSearch: 4 00:11:57 -53.799984 0.762310 LBFGSLineSearch: 5 00:12:00 -53.843064 0.802618 LBFGSLineSearch: 6 00:12:04 -53.887576 0.615277 LBFGSLineSearch: 7 00:12:08 -53.955799 0.614787 LBFGSLineSearch: 8 00:12:11 -54.001921 0.466906 LBFGSLineSearch: 9 00:12:15 -54.067694 0.683489 LBFGSLineSearch: 10 00:12:19 -54.201837 0.267460 LBFGSLineSearch: 11 00:12:22 -54.222006 0.261250 LBFGSLineSearch: 12 00:12:26 -54.224995 0.225471 LBFGSLineSearch: 13 00:12:27 -54.232655 0.087157 LBFGSLineSearch: 14 00:12:28 -54.234030 0.067428 LBFGSLineSearch: 15 00:12:32 -54.234333 0.071843 LBFGSLineSearch: 16 00:12:36 -54.235470 0.025748 LBFGSLineSearch: 17 00:12:37 -54.235669 0.029439 LBFGSLineSearch: 18 00:12:39 -54.235931 0.033311 LBFGSLineSearch: 19 00:12:43 -54.236631 0.001680 LBFGSLineSearch: 20 00:12:47 -54.236632 0.000141 LBFGSLineSearch: 21 00:12:52 -54.236632 0.000006 Minimization converged after 21 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:13:39 -53.153043 0.090304 LBFGSLineSearch: 1 00:13:39 -53.155171 0.014244 LBFGSLineSearch: 2 00:13:39 -53.155202 0.006775 LBFGSLineSearch: 3 00:13:40 -53.155211 0.005960 LBFGSLineSearch: 4 00:13:40 -53.155215 0.005822 LBFGSLineSearch: 5 00:13:41 -53.155220 0.004740 LBFGSLineSearch: 6 00:13:41 -53.155226 0.002646 LBFGSLineSearch: 7 00:13:42 -53.155230 0.001990 LBFGSLineSearch: 8 00:13:43 -53.155231 0.002015 LBFGSLineSearch: 9 00:13:43 -53.155232 0.000913 LBFGSLineSearch: 10 00:13:44 -53.155233 0.000516 LBFGSLineSearch: 11 00:13:46 -53.155233 0.000420 LBFGSLineSearch: 12 00:13:50 -53.155233 0.000164 LBFGSLineSearch: 13 00:13:52 -53.155233 0.000124 LBFGSLineSearch: 14 00:13:53 -53.155233 0.000004 Minimization converged after 14 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:14:10 -51.943842 0.100952 LBFGSLineSearch: 1 00:14:11 -51.946459 0.015500 LBFGSLineSearch: 2 00:14:12 -51.946495 0.007361 LBFGSLineSearch: 3 00:14:12 -51.946506 0.006590 LBFGSLineSearch: 4 00:14:13 -51.946511 0.006346 LBFGSLineSearch: 5 00:14:14 -51.946516 0.005208 LBFGSLineSearch: 6 00:14:14 -51.946523 0.002871 LBFGSLineSearch: 7 00:14:16 -51.946528 0.002255 LBFGSLineSearch: 8 00:14:21 -51.946530 0.002274 LBFGSLineSearch: 9 00:14:23 -51.946532 0.000903 LBFGSLineSearch: 10 00:14:25 -51.946532 0.000458 LBFGSLineSearch: 11 00:14:28 -51.946532 0.000384 LBFGSLineSearch: 12 00:14:31 -51.946532 0.000223 LBFGSLineSearch: 13 00:14:32 -51.946532 0.000137 LBFGSLineSearch: 14 00:14:34 -51.946532 0.000016 LBFGSLineSearch: 15 00:14:36 -51.946532 0.000000 Minimization converged after 15 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:14:51 -50.592804 0.112811 LBFGSLineSearch: 1 00:14:56 -50.596016 0.016817 LBFGSLineSearch: 2 00:14:58 -50.596058 0.007984 LBFGSLineSearch: 3 00:15:00 -50.596070 0.007273 LBFGSLineSearch: 4 00:15:02 -50.596076 0.006894 LBFGSLineSearch: 5 00:15:04 -50.596083 0.005707 LBFGSLineSearch: 6 00:15:06 -50.596091 0.003105 LBFGSLineSearch: 7 00:15:10 -50.596097 0.002543 LBFGSLineSearch: 8 00:15:12 -50.596099 0.002544 LBFGSLineSearch: 9 00:15:13 -50.596101 0.000989 LBFGSLineSearch: 10 00:15:15 -50.596101 0.000390 LBFGSLineSearch: 11 00:15:19 -50.596101 0.000348 LBFGSLineSearch: 12 00:15:23 -50.596101 0.000291 LBFGSLineSearch: 13 00:15:25 -50.596101 0.000213 LBFGSLineSearch: 14 00:15:26 -50.596101 0.000001 Minimization converged after 14 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:15:40 -49.083959 0.126012 LBFGSLineSearch: 1 00:15:46 -49.087892 0.018195 LBFGSLineSearch: 2 00:15:51 -49.087940 0.008631 LBFGSLineSearch: 3 00:15:54 -49.087955 0.007995 LBFGSLineSearch: 4 00:15:58 -49.087962 0.007462 LBFGSLineSearch: 5 00:16:01 -49.087969 0.006225 LBFGSLineSearch: 6 00:16:04 -49.087979 0.003350 LBFGSLineSearch: 7 00:16:07 -49.087986 0.002855 LBFGSLineSearch: 8 00:16:11 -49.087990 0.002766 LBFGSLineSearch: 9 00:16:14 -49.087991 0.001011 LBFGSLineSearch: 10 00:16:16 -49.087991 0.000489 LBFGSLineSearch: 11 00:16:20 -49.087991 0.000433 LBFGSLineSearch: 12 00:16:23 -49.087991 0.000355 LBFGSLineSearch: 13 00:16:27 -49.087991 0.000234 LBFGSLineSearch: 14 00:16:29 -49.087991 0.000109 LBFGSLineSearch: 15 00:16:32 -49.087991 0.000010 Minimization converged after 15 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:16:45 -47.399674 0.140701 LBFGSLineSearch: 1 00:16:50 -47.404476 0.019619 LBFGSLineSearch: 2 00:16:52 -47.404531 0.009304 LBFGSLineSearch: 3 00:16:53 -47.404548 0.008757 LBFGSLineSearch: 4 00:16:56 -47.404557 0.008040 LBFGSLineSearch: 5 00:16:58 -47.404565 0.006749 LBFGSLineSearch: 6 00:17:02 -47.404577 0.003604 LBFGSLineSearch: 7 00:17:07 -47.404586 0.003180 LBFGSLineSearch: 8 00:17:11 -47.404589 0.002928 LBFGSLineSearch: 9 00:17:14 -47.404591 0.000965 LBFGSLineSearch: 10 00:17:17 -47.404591 0.000607 LBFGSLineSearch: 11 00:17:20 -47.404591 0.000535 LBFGSLineSearch: 12 00:17:23 -47.404591 0.000411 LBFGSLineSearch: 13 00:17:26 -47.404591 0.000313 LBFGSLineSearch: 14 00:17:28 -47.404591 0.000073 LBFGSLineSearch: 15 00:17:30 -47.404591 0.000008 Minimization converged after 15 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:17:48 -45.520496 0.157013 LBFGSLineSearch: 1 00:17:49 -45.526344 0.021104 LBFGSLineSearch: 2 00:17:53 -45.526407 0.009991 LBFGSLineSearch: 3 00:17:57 -45.526427 0.009560 LBFGSLineSearch: 4 00:17:57 -45.526436 0.008635 LBFGSLineSearch: 5 00:17:59 -45.526447 0.007278 LBFGSLineSearch: 6 00:18:01 -45.526461 0.003868 LBFGSLineSearch: 7 00:18:04 -45.526471 0.003502 LBFGSLineSearch: 8 00:18:08 -45.526475 0.003049 LBFGSLineSearch: 9 00:18:14 -45.526477 0.000877 LBFGSLineSearch: 10 00:18:19 -45.526477 0.000748 LBFGSLineSearch: 11 00:18:21 -45.526477 0.000640 LBFGSLineSearch: 12 00:18:23 -45.526477 0.000311 LBFGSLineSearch: 13 00:18:27 -45.526477 0.000305 LBFGSLineSearch: 14 00:18:31 -45.526477 0.000184 LBFGSLineSearch: 15 00:18:36 -45.526477 0.000080 LBFGSLineSearch: 16 00:18:38 -45.526477 0.000025 LBFGSLineSearch: 17 00:18:40 -45.526477 0.000000 Minimization converged after 17 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:18:57 -43.424997 0.175123 LBFGSLineSearch: 1 00:18:58 -43.432100 0.022633 LBFGSLineSearch: 2 00:19:01 -43.432171 0.010689 LBFGSLineSearch: 3 00:19:05 -43.432194 0.010397 LBFGSLineSearch: 4 00:19:09 -43.432205 0.009231 LBFGSLineSearch: 5 00:19:13 -43.432217 0.007890 LBFGSLineSearch: 6 00:19:17 -43.432234 0.004148 LBFGSLineSearch: 7 00:19:21 -43.432245 0.003814 LBFGSLineSearch: 8 00:19:25 -43.432250 0.003044 LBFGSLineSearch: 9 00:19:28 -43.432252 0.000953 LBFGSLineSearch: 10 00:19:30 -43.432252 0.000911 LBFGSLineSearch: 11 00:19:33 -43.432252 0.000817 LBFGSLineSearch: 12 00:19:37 -43.432252 0.000511 LBFGSLineSearch: 13 00:19:41 -43.432253 0.000416 LBFGSLineSearch: 14 00:19:44 -43.432253 0.000355 LBFGSLineSearch: 15 00:19:48 -43.432253 0.000002 Minimization converged after 15 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:20:03 -41.089602 0.195222 LBFGSLineSearch: 1 00:20:07 -41.098203 0.024178 LBFGSLineSearch: 2 00:20:10 -41.098283 0.011399 LBFGSLineSearch: 3 00:20:12 -41.098309 0.011254 LBFGSLineSearch: 4 00:20:14 -41.098322 0.009804 LBFGSLineSearch: 5 00:20:16 -41.098337 0.008794 LBFGSLineSearch: 6 00:20:17 -41.098355 0.004448 LBFGSLineSearch: 7 00:20:18 -41.098369 0.004085 LBFGSLineSearch: 8 00:20:20 -41.098374 0.002977 LBFGSLineSearch: 9 00:20:22 -41.098376 0.001124 LBFGSLineSearch: 10 00:20:23 -41.098376 0.001097 LBFGSLineSearch: 11 00:20:25 -41.098376 0.001001 LBFGSLineSearch: 12 00:20:27 -41.098377 0.000662 LBFGSLineSearch: 13 00:20:31 -41.098377 0.000696 LBFGSLineSearch: 14 00:20:36 -41.098377 0.000007 Minimization converged after 14 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:20:52 -38.488400 0.217501 LBFGSLineSearch: 1 00:20:54 -38.498785 0.025736 LBFGSLineSearch: 2 00:20:56 -38.498874 0.012115 LBFGSLineSearch: 3 00:20:57 -38.498904 0.012129 LBFGSLineSearch: 4 00:21:01 -38.498919 0.010334 LBFGSLineSearch: 5 00:21:04 -38.498936 0.009800 LBFGSLineSearch: 6 00:21:07 -38.498957 0.004780 LBFGSLineSearch: 7 00:21:11 -38.498973 0.004304 LBFGSLineSearch: 8 00:21:15 -38.498979 0.002798 LBFGSLineSearch: 9 00:21:18 -38.498981 0.001324 LBFGSLineSearch: 10 00:21:23 -38.498981 0.001289 LBFGSLineSearch: 11 00:21:25 -38.498981 0.001122 LBFGSLineSearch: 12 00:21:27 -38.498981 0.000933 LBFGSLineSearch: 13 00:21:29 -38.498982 0.000904 LBFGSLineSearch: 14 00:21:32 -38.498982 0.000008 Minimization converged after 14 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:21:45 -35.592957 0.242171 LBFGSLineSearch: 1 00:21:47 -35.605455 0.027421 LBFGSLineSearch: 2 00:21:51 -35.605553 0.012826 LBFGSLineSearch: 3 00:21:54 -35.605587 0.013020 LBFGSLineSearch: 4 00:21:58 -35.605604 0.010807 LBFGSLineSearch: 5 00:22:03 -35.605625 0.010876 LBFGSLineSearch: 6 00:22:06 -35.605649 0.005168 LBFGSLineSearch: 7 00:22:11 -35.605667 0.004502 LBFGSLineSearch: 8 00:22:14 -35.605673 0.002279 LBFGSLineSearch: 9 00:22:17 -35.605675 0.001547 LBFGSLineSearch: 10 00:22:20 -35.605675 0.001526 LBFGSLineSearch: 11 00:22:24 -35.605676 0.001251 LBFGSLineSearch: 12 00:22:27 -35.605676 0.000948 LBFGSLineSearch: 13 00:22:29 -35.605677 0.000003 Minimization converged after 13 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:22:42 -32.372098 0.269467 LBFGSLineSearch: 1 00:22:47 -32.387092 0.029286 LBFGSLineSearch: 2 00:22:50 -32.387178 0.019165 LBFGSLineSearch: 3 00:22:51 -32.387221 0.013681 LBFGSLineSearch: 4 00:22:52 -32.387242 0.012926 LBFGSLineSearch: 5 00:22:54 -32.387260 0.009640 LBFGSLineSearch: 6 00:22:56 -32.387293 0.007086 LBFGSLineSearch: 7 00:22:57 -32.387306 0.006533 LBFGSLineSearch: 8 00:22:59 -32.387315 0.005556 LBFGSLineSearch: 9 00:23:02 -32.387324 0.006985 LBFGSLineSearch: 10 00:23:06 -32.387334 0.003627 LBFGSLineSearch: 11 00:23:09 -32.387337 0.003413 LBFGSLineSearch: 12 00:23:13 -32.387338 0.001666 LBFGSLineSearch: 13 00:23:19 -32.387339 0.001341 LBFGSLineSearch: 14 00:23:24 -32.387340 0.001300 LBFGSLineSearch: 15 00:23:26 -32.387340 0.000014 LBFGSLineSearch: 16 00:23:29 -32.387340 0.000000 Minimization converged after 16 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:23:49 -28.791693 0.299637 LBFGSLineSearch: 1 00:23:53 -28.809620 0.031423 LBFGSLineSearch: 2 00:23:55 -28.809718 0.019901 LBFGSLineSearch: 3 00:23:55 -28.809763 0.014207 LBFGSLineSearch: 4 00:23:58 -28.809787 0.013673 LBFGSLineSearch: 5 00:24:02 -28.809809 0.010881 LBFGSLineSearch: 6 00:24:05 -28.809846 0.007128 LBFGSLineSearch: 7 00:24:06 -28.809861 0.007509 LBFGSLineSearch: 8 00:24:08 -28.809872 0.006266 LBFGSLineSearch: 9 00:24:12 -28.809883 0.007296 LBFGSLineSearch: 10 00:24:16 -28.809892 0.003346 LBFGSLineSearch: 11 00:24:20 -28.809895 0.003426 LBFGSLineSearch: 12 00:24:21 -28.809897 0.001913 LBFGSLineSearch: 13 00:24:23 -28.809898 0.001452 LBFGSLineSearch: 14 00:24:23 -28.809899 0.001441 LBFGSLineSearch: 15 00:24:24 -28.809900 0.000251 LBFGSLineSearch: 16 00:24:25 -28.809900 0.000007 Minimization converged after 16 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:24:39 -24.814419 0.332961 LBFGSLineSearch: 1 00:24:43 -24.831597 0.153793 LBFGSLineSearch: 2 00:24:46 -24.835891 0.020727 LBFGSLineSearch: 3 00:24:51 -24.835953 0.015274 LBFGSLineSearch: 4 00:24:54 -24.835977 0.015481 LBFGSLineSearch: 5 00:24:57 -24.836008 0.011587 LBFGSLineSearch: 6 00:24:59 -24.836049 0.008453 LBFGSLineSearch: 7 00:25:02 -24.836065 0.010320 LBFGSLineSearch: 8 00:25:04 -24.836083 0.003707 LBFGSLineSearch: 9 00:25:06 -24.836089 0.002921 LBFGSLineSearch: 10 00:25:07 -24.836090 0.002355 LBFGSLineSearch: 11 00:25:08 -24.836091 0.001745 LBFGSLineSearch: 12 00:25:09 -24.836092 0.001689 LBFGSLineSearch: 13 00:25:14 -24.836094 0.000015 LBFGSLineSearch: 14 00:25:18 -24.836094 0.000000 Minimization converged after 14 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:25:36 -20.399504 0.369716 LBFGSLineSearch: 1 00:25:37 -20.420375 0.162948 LBFGSLineSearch: 2 00:25:37 -20.424998 0.021322 LBFGSLineSearch: 3 00:25:38 -20.425067 0.016429 LBFGSLineSearch: 4 00:25:39 -20.425092 0.017031 LBFGSLineSearch: 5 00:25:40 -20.425128 0.012252 LBFGSLineSearch: 6 00:25:42 -20.425175 0.008981 LBFGSLineSearch: 7 00:25:43 -20.425197 0.011830 LBFGSLineSearch: 8 00:25:44 -20.425213 0.004108 LBFGSLineSearch: 9 00:25:44 -20.425218 0.003252 LBFGSLineSearch: 10 00:25:45 -20.425219 0.002640 LBFGSLineSearch: 11 00:25:46 -20.425220 0.001966 LBFGSLineSearch: 12 00:25:47 -20.425221 0.001773 LBFGSLineSearch: 13 00:25:50 -20.425224 0.000015 LBFGSLineSearch: 14 00:25:50 -20.425224 0.000000 Minimization converged after 14 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:26:04 -15.502466 0.410230 LBFGSLineSearch: 1 00:26:05 -15.527746 0.171317 LBFGSLineSearch: 2 00:26:07 -15.532634 0.021850 LBFGSLineSearch: 3 00:26:09 -15.532709 0.017502 LBFGSLineSearch: 4 00:26:10 -15.532737 0.018896 LBFGSLineSearch: 5 00:26:11 -15.532779 0.013226 LBFGSLineSearch: 6 00:26:12 -15.532831 0.009366 LBFGSLineSearch: 7 00:26:13 -15.532866 0.008012 LBFGSLineSearch: 8 00:26:14 -15.532871 0.004125 LBFGSLineSearch: 9 00:26:14 -15.532874 0.004616 LBFGSLineSearch: 10 00:26:15 -15.532878 0.002798 LBFGSLineSearch: 11 00:26:18 -15.532881 0.001979 LBFGSLineSearch: 12 00:26:20 -15.532884 0.001226 LBFGSLineSearch: 13 00:26:23 -15.532884 0.000157 LBFGSLineSearch: 14 00:26:24 -15.532884 0.000000 Minimization converged after 14 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:26:40 -10.074824 0.454838 LBFGSLineSearch: 1 00:26:41 -10.105342 0.178465 LBFGSLineSearch: 2 00:26:42 -10.110401 0.022306 LBFGSLineSearch: 3 00:26:42 -10.110484 0.018370 LBFGSLineSearch: 4 00:26:44 -10.110514 0.021062 LBFGSLineSearch: 5 00:26:45 -10.110565 0.014076 LBFGSLineSearch: 6 00:26:46 -10.110620 0.010550 LBFGSLineSearch: 7 00:26:46 -10.110661 0.006667 LBFGSLineSearch: 8 00:26:48 -10.110665 0.004976 LBFGSLineSearch: 9 00:26:50 -10.110668 0.004262 LBFGSLineSearch: 10 00:26:50 -10.110672 0.003126 LBFGSLineSearch: 11 00:26:51 -10.110675 0.002130 LBFGSLineSearch: 12 00:26:52 -10.110678 0.001137 LBFGSLineSearch: 13 00:26:53 -10.110678 0.000009 Minimization converged after 13 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:27:06 -4.063793 0.503907 LBFGSLineSearch: 1 00:27:06 -4.100503 0.183852 LBFGSLineSearch: 2 00:27:06 -4.105608 0.023560 LBFGSLineSearch: 3 00:27:07 -4.105699 0.018875 LBFGSLineSearch: 4 00:27:08 -4.105731 0.022542 LBFGSLineSearch: 5 00:27:09 -4.105793 0.013081 LBFGSLineSearch: 6 00:27:09 -4.105850 0.012682 LBFGSLineSearch: 7 00:27:10 -4.105892 0.008714 LBFGSLineSearch: 8 00:27:11 -4.105901 0.006184 LBFGSLineSearch: 9 00:27:11 -4.105903 0.004942 LBFGSLineSearch: 10 00:27:12 -4.105906 0.004722 LBFGSLineSearch: 11 00:27:12 -4.105911 0.002757 LBFGSLineSearch: 12 00:27:13 -4.105915 0.002038 LBFGSLineSearch: 13 00:27:13 -4.105917 0.000510 LBFGSLineSearch: 14 00:27:14 -4.105917 0.000008 Minimization converged after 14 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:27:30 2.588038 0.557831 LBFGSLineSearch: 1 00:27:30 2.544048 0.186823 LBFGSLineSearch: 2 00:27:30 2.539051 0.025425 LBFGSLineSearch: 3 00:27:31 2.538955 0.018856 LBFGSLineSearch: 4 00:27:32 2.538920 0.022279 LBFGSLineSearch: 5 00:27:33 2.538851 0.013309 LBFGSLineSearch: 6 00:27:34 2.538789 0.016234 LBFGSLineSearch: 7 00:27:36 2.538741 0.010906 LBFGSLineSearch: 8 00:27:38 2.538727 0.006684 LBFGSLineSearch: 9 00:27:39 2.538723 0.005586 LBFGSLineSearch: 10 00:27:39 2.538720 0.004291 LBFGSLineSearch: 11 00:27:40 2.538713 0.004310 LBFGSLineSearch: 12 00:27:40 2.538711 0.002915 LBFGSLineSearch: 13 00:27:40 2.538708 0.001306 LBFGSLineSearch: 14 00:27:42 2.538707 0.000415 LBFGSLineSearch: 15 00:27:43 2.538707 0.000044 LBFGSLineSearch: 16 00:27:43 2.538707 0.000000 Minimization converged after 16 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:27:56 9.943046 0.617028 LBFGSLineSearch: 1 00:27:58 9.890551 0.186567 LBFGSLineSearch: 2 00:27:59 9.885847 0.027351 LBFGSLineSearch: 3 00:28:00 9.885747 0.018340 LBFGSLineSearch: 4 00:28:00 9.885714 0.019689 LBFGSLineSearch: 5 00:28:01 9.885672 0.022205 LBFGSLineSearch: 6 00:28:03 9.885569 0.014182 LBFGSLineSearch: 7 00:28:05 9.885521 0.018274 LBFGSLineSearch: 8 00:28:05 9.885484 0.006588 LBFGSLineSearch: 9 00:28:06 9.885481 0.005794 LBFGSLineSearch: 10 00:28:07 9.885464 0.002585 LBFGSLineSearch: 11 00:28:08 9.885463 0.001227 LBFGSLineSearch: 12 00:28:09 9.885463 0.000859 LBFGSLineSearch: 13 00:28:09 9.885463 0.000575 LBFGSLineSearch: 14 00:28:11 9.885463 0.000372 LBFGSLineSearch: 15 00:28:13 9.885463 0.000075 LBFGSLineSearch: 16 00:28:13 9.885463 0.000000 Minimization converged after 16 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:28:26 18.068950 0.681957 LBFGSLineSearch: 1 00:28:26 18.006586 0.182094 LBFGSLineSearch: 2 00:28:27 18.002375 0.029326 LBFGSLineSearch: 3 00:28:28 18.002276 0.021441 LBFGSLineSearch: 4 00:28:29 18.002230 0.020771 LBFGSLineSearch: 5 00:28:29 18.002186 0.022264 LBFGSLineSearch: 6 00:28:31 18.002071 0.013179 LBFGSLineSearch: 7 00:28:33 18.002016 0.018066 LBFGSLineSearch: 8 00:28:34 18.001970 0.007033 LBFGSLineSearch: 9 00:28:36 18.001965 0.006256 LBFGSLineSearch: 10 00:28:36 18.001950 0.007785 LBFGSLineSearch: 11 00:28:37 18.001946 0.002930 LBFGSLineSearch: 12 00:28:38 18.001946 0.001904 LBFGSLineSearch: 13 00:28:39 18.001945 0.002077 LBFGSLineSearch: 14 00:28:39 18.001945 0.000073 LBFGSLineSearch: 15 00:28:40 18.001945 0.000002 Minimization converged after 15 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:28:52 27.039193 0.753106 LBFGSLineSearch: 1 00:28:53 26.965468 0.172225 LBFGSLineSearch: 2 00:28:53 26.961950 0.031339 LBFGSLineSearch: 3 00:28:54 26.961851 0.024315 LBFGSLineSearch: 4 00:28:54 26.961792 0.022416 LBFGSLineSearch: 5 00:28:55 26.961751 0.022384 LBFGSLineSearch: 6 00:28:56 26.961688 0.026104 LBFGSLineSearch: 7 00:28:56 26.961551 0.016828 LBFGSLineSearch: 8 00:28:57 26.961495 0.007776 LBFGSLineSearch: 9 00:28:58 26.961481 0.008406 LBFGSLineSearch: 10 00:28:59 26.961474 0.004916 LBFGSLineSearch: 11 00:29:00 26.961467 0.002768 LBFGSLineSearch: 12 00:29:00 26.961465 0.001483 LBFGSLineSearch: 13 00:29:00 26.961465 0.000859 LBFGSLineSearch: 14 00:29:00 26.961464 0.000273 LBFGSLineSearch: 15 00:29:01 26.961464 0.000001 Minimization converged after 15 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:29:13 36.933363 0.830991 LBFGSLineSearch: 1 00:29:15 36.846671 0.155536 LBFGSLineSearch: 2 00:29:17 36.844013 0.033374 LBFGSLineSearch: 3 00:29:17 36.843915 0.026650 LBFGSLineSearch: 4 00:29:18 36.843818 0.022950 LBFGSLineSearch: 5 00:29:18 36.843714 0.025303 LBFGSLineSearch: 6 00:29:18 36.843639 0.015683 LBFGSLineSearch: 7 00:29:19 36.843557 0.017240 LBFGSLineSearch: 8 00:29:19 36.843503 0.008040 LBFGSLineSearch: 9 00:29:21 36.843488 0.011065 LBFGSLineSearch: 10 00:29:21 36.843481 0.004707 LBFGSLineSearch: 11 00:29:22 36.843469 0.002863 LBFGSLineSearch: 12 00:29:22 36.843465 0.002277 LBFGSLineSearch: 13 00:29:23 36.843464 0.000827 LBFGSLineSearch: 14 00:29:24 36.843464 0.000199 LBFGSLineSearch: 15 00:29:24 36.843464 0.000000 Minimization converged after 15 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:29:37 47.837625 0.916180 LBFGSLineSearch: 1 00:29:39 47.736290 0.130326 LBFGSLineSearch: 2 00:29:39 47.734578 0.035416 LBFGSLineSearch: 3 00:29:40 47.734491 0.032888 LBFGSLineSearch: 4 00:29:40 47.734393 0.028041 LBFGSLineSearch: 5 00:29:41 47.734334 0.024596 LBFGSLineSearch: 6 00:29:43 47.734262 0.022367 LBFGSLineSearch: 7 00:29:45 47.734078 0.016368 LBFGSLineSearch: 8 00:29:46 47.734009 0.011948 LBFGSLineSearch: 9 00:29:46 47.733999 0.009750 LBFGSLineSearch: 10 00:29:47 47.733992 0.007805 LBFGSLineSearch: 11 00:29:47 47.733975 0.006668 LBFGSLineSearch: 12 00:29:50 47.733966 0.009837 LBFGSLineSearch: 13 00:29:51 47.733953 0.001874 LBFGSLineSearch: 14 00:29:51 47.733953 0.000818 LBFGSLineSearch: 15 00:29:52 47.733953 0.000217 LBFGSLineSearch: 16 00:29:52 47.733953 0.000000 Minimization converged after 16 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:30:10 59.845197 1.009270 LBFGSLineSearch: 1 00:30:11 59.727525 0.094574 LBFGSLineSearch: 2 00:30:11 59.726693 0.037447 LBFGSLineSearch: 3 00:30:11 59.726589 0.037647 LBFGSLineSearch: 4 00:30:12 59.726455 0.027517 LBFGSLineSearch: 5 00:30:13 59.726367 0.027481 LBFGSLineSearch: 6 00:30:14 59.726176 0.018313 LBFGSLineSearch: 7 00:30:16 59.726057 0.014713 LBFGSLineSearch: 8 00:30:19 59.726039 0.011139 LBFGSLineSearch: 9 00:30:20 59.726028 0.009824 LBFGSLineSearch: 10 00:30:20 59.726009 0.008551 LBFGSLineSearch: 11 00:30:23 59.725980 0.005902 LBFGSLineSearch: 12 00:30:23 59.725977 0.002456 LBFGSLineSearch: 13 00:30:24 59.725977 0.000770 LBFGSLineSearch: 14 00:30:24 59.725977 0.000122 LBFGSLineSearch: 15 00:30:24 59.725977 0.000004 Minimization converged after 15 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:30:34 73.056837 1.110905 LBFGSLineSearch: 1 00:30:35 72.921205 0.052413 LBFGSLineSearch: 2 00:30:35 72.920932 0.039449 LBFGSLineSearch: 3 00:30:35 72.920741 0.045310 LBFGSLineSearch: 4 00:30:36 72.920636 0.029904 LBFGSLineSearch: 5 00:30:36 72.920475 0.023155 LBFGSLineSearch: 6 00:30:37 72.920336 0.027001 LBFGSLineSearch: 7 00:30:37 72.920196 0.010829 LBFGSLineSearch: 8 00:30:37 72.920175 0.014572 LBFGSLineSearch: 9 00:30:38 72.920154 0.010227 LBFGSLineSearch: 10 00:30:39 72.920126 0.015113 LBFGSLineSearch: 11 00:30:39 72.920111 0.006881 LBFGSLineSearch: 12 00:30:39 72.920107 0.001122 LBFGSLineSearch: 13 00:30:39 72.920107 0.000176 LBFGSLineSearch: 14 00:30:40 72.920107 0.000010 LBFGSLineSearch: 15 00:30:40 72.920107 0.000000 Minimization converged after 15 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:30:49 87.581366 1.221772 LBFGSLineSearch: 1 00:30:49 87.426178 0.058647 LBFGSLineSearch: 2 00:30:49 87.425920 0.045776 LBFGSLineSearch: 3 00:30:49 87.425683 0.039941 LBFGSLineSearch: 4 00:30:50 87.425573 0.040639 LBFGSLineSearch: 5 00:30:50 87.425395 0.029810 LBFGSLineSearch: 6 00:30:50 87.425219 0.033372 LBFGSLineSearch: 7 00:30:51 87.425079 0.017003 LBFGSLineSearch: 8 00:30:51 87.425051 0.017210 LBFGSLineSearch: 9 00:30:51 87.425023 0.011859 LBFGSLineSearch: 10 00:30:52 87.424975 0.009466 LBFGSLineSearch: 11 00:30:52 87.424966 0.003609 LBFGSLineSearch: 12 00:30:52 87.424965 0.000962 LBFGSLineSearch: 13 00:30:54 87.424965 0.000389 LBFGSLineSearch: 14 00:30:55 87.424965 0.000043 LBFGSLineSearch: 15 00:30:57 87.424965 0.000002 Minimization converged after 15 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:07 103.536221 1.342606 LBFGSLineSearch: 1 00:31:07 103.359151 0.063473 LBFGSLineSearch: 2 00:31:07 103.358878 0.053937 LBFGSLineSearch: 3 00:31:07 103.358607 0.043865 LBFGSLineSearch: 4 00:31:07 103.358475 0.044102 LBFGSLineSearch: 5 00:31:08 103.358280 0.032591 LBFGSLineSearch: 6 00:31:08 103.358069 0.037539 LBFGSLineSearch: 7 00:31:08 103.357914 0.020245 LBFGSLineSearch: 8 00:31:08 103.357877 0.019712 LBFGSLineSearch: 9 00:31:08 103.357840 0.013176 LBFGSLineSearch: 10 00:31:08 103.357790 0.015265 LBFGSLineSearch: 11 00:31:09 103.357773 0.008915 LBFGSLineSearch: 12 00:31:09 103.357766 0.002115 LBFGSLineSearch: 13 00:31:09 103.357766 0.000623 LBFGSLineSearch: 14 00:31:09 103.357766 0.000024 LBFGSLineSearch: 15 00:31:10 103.357766 0.000001 Minimization converged after 15 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:20 121.048034 1.474189 LBFGSLineSearch: 1 00:31:21 120.846495 0.068774 LBFGSLineSearch: 2 00:31:21 120.846202 0.062990 LBFGSLineSearch: 3 00:31:21 120.845953 0.045437 LBFGSLineSearch: 4 00:31:21 120.845779 0.035657 LBFGSLineSearch: 5 00:31:22 120.845657 0.035350 LBFGSLineSearch: 6 00:31:22 120.845333 0.031165 LBFGSLineSearch: 7 00:31:22 120.845131 0.027270 LBFGSLineSearch: 8 00:31:22 120.845069 0.016335 LBFGSLineSearch: 9 00:31:22 120.845030 0.016784 LBFGSLineSearch: 10 00:31:22 120.844999 0.015286 LBFGSLineSearch: 11 00:31:23 120.844976 0.012693 LBFGSLineSearch: 12 00:31:23 120.844935 0.010827 LBFGSLineSearch: 13 00:31:23 120.844905 0.006034 LBFGSLineSearch: 14 00:31:23 120.844903 0.001267 LBFGSLineSearch: 15 00:31:23 120.844903 0.000294 LBFGSLineSearch: 16 00:31:23 120.844903 0.000042 LBFGSLineSearch: 17 00:31:23 120.844903 0.000000 Minimization converged after 17 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:32 140.253242 1.617362 LBFGSLineSearch: 1 00:31:33 140.024392 0.074677 LBFGSLineSearch: 2 00:31:33 140.024076 0.072970 LBFGSLineSearch: 3 00:31:33 140.023773 0.050240 LBFGSLineSearch: 4 00:31:33 140.023586 0.039532 LBFGSLineSearch: 5 00:31:34 140.023446 0.038377 LBFGSLineSearch: 6 00:31:34 140.023068 0.028523 LBFGSLineSearch: 7 00:31:34 140.022882 0.027093 LBFGSLineSearch: 8 00:31:34 140.022761 0.018615 LBFGSLineSearch: 9 00:31:34 140.022706 0.020049 LBFGSLineSearch: 10 00:31:35 140.022664 0.017577 LBFGSLineSearch: 11 00:31:35 140.022649 0.015146 LBFGSLineSearch: 12 00:31:35 140.022617 0.018395 LBFGSLineSearch: 13 00:31:36 140.022553 0.003490 LBFGSLineSearch: 14 00:31:37 140.022552 0.000793 LBFGSLineSearch: 15 00:31:37 140.022552 0.000176 LBFGSLineSearch: 16 00:31:38 140.022552 0.000017 LBFGSLineSearch: 17 00:31:38 140.022552 0.000000 Minimization converged after 17 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:31:46 161.298726 1.773014 LBFGSLineSearch: 1 00:31:47 161.039451 0.081224 LBFGSLineSearch: 2 00:31:47 161.039103 0.083821 LBFGSLineSearch: 3 00:31:47 161.038737 0.055717 LBFGSLineSearch: 4 00:31:48 161.038536 0.043911 LBFGSLineSearch: 5 00:31:48 161.038376 0.041960 LBFGSLineSearch: 6 00:31:49 161.037972 0.042898 LBFGSLineSearch: 7 00:31:49 161.037718 0.032165 LBFGSLineSearch: 8 00:31:49 161.037589 0.019634 LBFGSLineSearch: 9 00:31:50 161.037517 0.022006 LBFGSLineSearch: 10 00:31:50 161.037472 0.021802 LBFGSLineSearch: 11 00:31:51 161.037443 0.019462 LBFGSLineSearch: 12 00:31:52 161.037416 0.019084 LBFGSLineSearch: 13 00:31:53 161.037339 0.012457 LBFGSLineSearch: 14 00:31:53 161.037317 0.003930 LBFGSLineSearch: 15 00:31:54 161.037316 0.000642 LBFGSLineSearch: 16 00:31:54 161.037315 0.000026 LBFGSLineSearch: 17 00:31:55 161.037315 0.000003 Minimization converged after 17 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:02 184.342489 1.942098 LBFGSLineSearch: 1 00:32:03 184.049379 0.088511 LBFGSLineSearch: 2 00:32:03 184.048989 0.095487 LBFGSLineSearch: 3 00:32:04 184.048549 0.061880 LBFGSLineSearch: 4 00:32:04 184.048333 0.048859 LBFGSLineSearch: 5 00:32:04 184.048186 0.043732 LBFGSLineSearch: 6 00:32:04 184.047947 0.040069 LBFGSLineSearch: 7 00:32:04 184.047492 0.061306 LBFGSLineSearch: 8 00:32:05 184.047238 0.023835 LBFGSLineSearch: 9 00:32:05 184.047131 0.026602 LBFGSLineSearch: 10 00:32:06 184.047052 0.022063 LBFGSLineSearch: 11 00:32:07 184.046969 0.032573 LBFGSLineSearch: 12 00:32:07 184.046895 0.003237 LBFGSLineSearch: 13 00:32:07 184.046894 0.000844 LBFGSLineSearch: 14 00:32:08 184.046894 0.000029 LBFGSLineSearch: 15 00:32:09 184.046894 0.000001 Minimization converged after 15 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:16 209.554370 2.125623 LBFGSLineSearch: 1 00:32:16 209.223691 0.096644 LBFGSLineSearch: 2 00:32:17 209.223247 0.107879 LBFGSLineSearch: 3 00:32:17 209.222722 0.068709 LBFGSLineSearch: 4 00:32:17 209.222491 0.054450 LBFGSLineSearch: 5 00:32:17 209.222317 0.048804 LBFGSLineSearch: 6 00:32:18 209.222048 0.047249 LBFGSLineSearch: 7 00:32:18 209.221428 0.055273 LBFGSLineSearch: 8 00:32:19 209.221208 0.025224 LBFGSLineSearch: 9 00:32:19 209.221097 0.024006 LBFGSLineSearch: 10 00:32:19 209.221015 0.024321 LBFGSLineSearch: 11 00:32:20 209.220980 0.023297 LBFGSLineSearch: 12 00:32:21 209.220938 0.020861 LBFGSLineSearch: 13 00:32:22 209.220823 0.011385 LBFGSLineSearch: 14 00:32:22 209.220803 0.003446 LBFGSLineSearch: 15 00:32:23 209.220802 0.000500 LBFGSLineSearch: 16 00:32:25 209.220802 0.000055 LBFGSLineSearch: 17 00:32:26 209.220802 0.000005 Minimization converged after 17 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:32 237.116799 2.324669 LBFGSLineSearch: 1 00:32:33 236.744467 0.105670 LBFGSLineSearch: 2 00:32:33 236.743952 0.120772 LBFGSLineSearch: 3 00:32:34 236.743338 0.076124 LBFGSLineSearch: 4 00:32:34 236.743085 0.060729 LBFGSLineSearch: 5 00:32:34 236.742887 0.055202 LBFGSLineSearch: 6 00:32:35 236.742523 0.067212 LBFGSLineSearch: 7 00:32:36 236.741742 0.046268 LBFGSLineSearch: 8 00:32:37 236.741497 0.037805 LBFGSLineSearch: 9 00:32:37 236.741351 0.030152 LBFGSLineSearch: 10 00:32:40 236.741284 0.019779 LBFGSLineSearch: 11 00:32:40 236.741135 0.016096 LBFGSLineSearch: 12 00:32:41 236.741120 0.001925 LBFGSLineSearch: 13 00:32:41 236.741120 0.000020 LBFGSLineSearch: 14 00:32:41 236.741120 0.000000 Minimization converged after 14 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:32:49 267.225593 2.540373 LBFGSLineSearch: 1 00:32:49 266.807148 0.115705 LBFGSLineSearch: 2 00:32:49 266.806540 0.133941 LBFGSLineSearch: 3 00:32:50 266.805842 0.083918 LBFGSLineSearch: 4 00:32:50 266.805554 0.067692 LBFGSLineSearch: 5 00:32:51 266.805337 0.061496 LBFGSLineSearch: 6 00:32:51 266.804817 0.076752 LBFGSLineSearch: 7 00:32:52 266.803996 0.047461 LBFGSLineSearch: 8 00:32:52 266.803638 0.036966 LBFGSLineSearch: 9 00:32:52 266.803561 0.032754 LBFGSLineSearch: 10 00:32:52 266.803519 0.026317 LBFGSLineSearch: 11 00:32:52 266.803448 0.038093 LBFGSLineSearch: 12 00:32:53 266.803294 0.000618 LBFGSLineSearch: 13 00:32:53 266.803294 0.000154 LBFGSLineSearch: 14 00:32:54 266.803294 0.000001 Minimization converged after 14 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:02 300.090800 2.773959 LBFGSLineSearch: 1 00:33:03 299.621374 0.126813 LBFGSLineSearch: 2 00:33:03 299.620648 0.146991 LBFGSLineSearch: 3 00:33:03 299.619883 0.091854 LBFGSLineSearch: 4 00:33:04 299.619537 0.075253 LBFGSLineSearch: 5 00:33:04 299.619311 0.066146 LBFGSLineSearch: 6 00:33:05 299.618672 0.071958 LBFGSLineSearch: 7 00:33:07 299.617781 0.062662 LBFGSLineSearch: 8 00:33:08 299.617343 0.051444 LBFGSLineSearch: 9 00:33:09 299.617261 0.036316 LBFGSLineSearch: 10 00:33:09 299.617218 0.025202 LBFGSLineSearch: 11 00:33:12 299.617134 0.038631 LBFGSLineSearch: 12 00:33:15 299.616978 0.000347 LBFGSLineSearch: 13 00:33:16 299.616978 0.000007 Minimization converged after 13 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:24 335.937610 3.026716 LBFGSLineSearch: 1 00:33:25 335.411893 0.139107 LBFGSLineSearch: 2 00:33:25 335.411020 0.164697 LBFGSLineSearch: 3 00:33:26 335.410226 0.102885 LBFGSLineSearch: 4 00:33:26 335.409784 0.083175 LBFGSLineSearch: 5 00:33:26 335.409557 0.069503 LBFGSLineSearch: 6 00:33:28 335.408928 0.076680 LBFGSLineSearch: 7 00:33:28 335.407882 0.062461 LBFGSLineSearch: 8 00:33:28 335.407385 0.049950 LBFGSLineSearch: 9 00:33:29 335.407253 0.036946 LBFGSLineSearch: 10 00:33:29 335.407205 0.028602 LBFGSLineSearch: 11 00:33:29 335.407125 0.032789 LBFGSLineSearch: 12 00:33:30 335.406954 0.000169 LBFGSLineSearch: 13 00:33:30 335.406954 0.000004 Minimization converged after 13 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:40 375.007355 3.300036 LBFGSLineSearch: 1 00:33:41 374.419552 0.152617 LBFGSLineSearch: 2 00:33:41 374.418501 0.188046 LBFGSLineSearch: 3 00:33:41 374.417733 0.128284 LBFGSLineSearch: 4 00:33:42 374.417148 0.091182 LBFGSLineSearch: 5 00:33:42 374.416930 0.072384 LBFGSLineSearch: 6 00:33:42 374.416463 0.066286 LBFGSLineSearch: 7 00:33:43 374.415242 0.055800 LBFGSLineSearch: 8 00:33:43 374.414675 0.065594 LBFGSLineSearch: 9 00:33:43 374.414381 0.030197 LBFGSLineSearch: 10 00:33:43 374.414321 0.030712 LBFGSLineSearch: 11 00:33:43 374.414131 0.010998 LBFGSLineSearch: 12 00:33:44 374.414098 0.000127 LBFGSLineSearch: 13 00:33:44 374.414098 0.000001 Minimization converged after 13 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:33:51 417.558483 3.595367 LBFGSLineSearch: 1 00:33:51 416.902289 0.167555 LBFGSLineSearch: 2 00:33:51 416.901033 0.214077 LBFGSLineSearch: 3 00:33:52 416.899993 0.117433 LBFGSLineSearch: 4 00:33:52 416.899574 0.105193 LBFGSLineSearch: 5 00:33:52 416.899245 0.075187 LBFGSLineSearch: 6 00:33:52 416.898809 0.068306 LBFGSLineSearch: 7 00:33:52 416.897609 0.098890 LBFGSLineSearch: 8 00:33:53 416.896943 0.067065 LBFGSLineSearch: 9 00:33:53 416.896617 0.030766 LBFGSLineSearch: 10 00:33:53 416.896522 0.027927 LBFGSLineSearch: 11 00:33:53 416.896386 0.023793 LBFGSLineSearch: 12 00:33:53 416.896367 0.005526 LBFGSLineSearch: 13 00:33:53 416.896366 0.000004 Minimization converged after 13 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:02 463.867585 3.914268 LBFGSLineSearch: 1 00:34:03 463.136135 0.184100 LBFGSLineSearch: 2 00:34:03 463.134652 0.243008 LBFGSLineSearch: 3 00:34:03 463.133498 0.135821 LBFGSLineSearch: 4 00:34:03 463.132981 0.107020 LBFGSLineSearch: 5 00:34:03 463.132716 0.094140 LBFGSLineSearch: 6 00:34:04 463.132239 0.071778 LBFGSLineSearch: 7 00:34:05 463.131184 0.096567 LBFGSLineSearch: 8 00:34:06 463.130449 0.064861 LBFGSLineSearch: 9 00:34:06 463.130007 0.030871 LBFGSLineSearch: 10 00:34:06 463.129919 0.022945 LBFGSLineSearch: 11 00:34:07 463.129823 0.019060 LBFGSLineSearch: 12 00:34:07 463.129790 0.004936 LBFGSLineSearch: 13 00:34:07 463.129789 0.000591 LBFGSLineSearch: 14 00:34:07 463.129789 0.000013 LBFGSLineSearch: 15 00:34:07 463.129789 0.000001 Minimization converged after 15 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:16 514.230381 4.258383 LBFGSLineSearch: 1 00:34:16 513.416205 0.202500 LBFGSLineSearch: 2 00:34:16 513.414483 0.275076 LBFGSLineSearch: 3 00:34:17 513.413181 0.156172 LBFGSLineSearch: 4 00:34:17 513.412600 0.112658 LBFGSLineSearch: 5 00:34:18 513.412253 0.077520 LBFGSLineSearch: 6 00:34:18 513.411795 0.073607 LBFGSLineSearch: 7 00:34:18 513.410909 0.092929 LBFGSLineSearch: 8 00:34:19 513.410011 0.070643 LBFGSLineSearch: 9 00:34:20 513.409713 0.029085 LBFGSLineSearch: 10 00:34:20 513.409620 0.027585 LBFGSLineSearch: 11 00:34:20 513.409554 0.022210 LBFGSLineSearch: 12 00:34:20 513.409466 0.008228 LBFGSLineSearch: 13 00:34:21 513.409461 0.000785 LBFGSLineSearch: 14 00:34:21 513.409461 0.000000 Minimization converged after 14 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:30 568.962696 4.629436 LBFGSLineSearch: 1 00:34:31 568.057676 0.223157 LBFGSLineSearch: 2 00:34:31 568.055729 0.310872 LBFGSLineSearch: 3 00:34:31 568.054216 0.179124 LBFGSLineSearch: 4 00:34:32 568.053547 0.117186 LBFGSLineSearch: 5 00:34:32 568.053180 0.081691 LBFGSLineSearch: 6 00:34:33 568.052765 0.073260 LBFGSLineSearch: 7 00:34:33 568.052043 0.085553 LBFGSLineSearch: 8 00:34:33 568.051099 0.073419 LBFGSLineSearch: 9 00:34:34 568.050671 0.027567 LBFGSLineSearch: 10 00:34:34 568.050564 0.029109 LBFGSLineSearch: 11 00:34:34 568.050535 0.006713 LBFGSLineSearch: 12 00:34:35 568.050533 0.000005 Minimization converged after 12 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:43 628.401473 5.029247 LBFGSLineSearch: 1 00:34:43 627.396790 0.246546 LBFGSLineSearch: 2 00:34:43 627.394664 0.350728 LBFGSLineSearch: 3 00:34:44 627.392846 0.205261 LBFGSLineSearch: 4 00:34:44 627.392045 0.121874 LBFGSLineSearch: 5 00:34:45 627.391666 0.084460 LBFGSLineSearch: 6 00:34:45 627.391334 0.067622 LBFGSLineSearch: 7 00:34:45 627.390761 0.078831 LBFGSLineSearch: 8 00:34:45 627.389786 0.064838 LBFGSLineSearch: 9 00:34:46 627.389328 0.025601 LBFGSLineSearch: 10 00:34:46 627.389305 0.017327 LBFGSLineSearch: 11 00:34:46 627.389233 0.006264 LBFGSLineSearch: 12 00:34:46 627.389223 0.000024 LBFGSLineSearch: 13 00:34:47 627.389223 0.000000 Minimization converged after 13 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:34:56 692.905801 5.459715 LBFGSLineSearch: 1 00:34:57 691.993210 2.359041 LBFGSLineSearch: 2 00:34:57 691.789605 0.390724 LBFGSLineSearch: 3 00:34:57 691.787327 0.136171 LBFGSLineSearch: 4 00:34:58 691.786691 0.163872 LBFGSLineSearch: 5 00:34:58 691.786196 0.087606 LBFGSLineSearch: 6 00:34:58 691.785693 0.104068 LBFGSLineSearch: 7 00:34:58 691.785401 0.079189 LBFGSLineSearch: 8 00:34:59 691.784903 0.075705 LBFGSLineSearch: 9 00:34:59 691.784070 0.050438 LBFGSLineSearch: 10 00:34:59 691.783910 0.022303 LBFGSLineSearch: 11 00:34:59 691.783881 0.016880 LBFGSLineSearch: 12 00:35:00 691.783863 0.019135 LBFGSLineSearch: 13 00:35:00 691.783830 0.000733 LBFGSLineSearch: 14 00:35:00 691.783830 0.000042 LBFGSLineSearch: 15 00:35:00 691.783830 0.000000 Minimization converged after 15 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:09 762.857917 5.922841 LBFGSLineSearch: 1 00:35:09 761.811080 2.342082 LBFGSLineSearch: 2 00:35:10 761.622137 0.464474 LBFGSLineSearch: 3 00:35:10 761.619073 0.149880 LBFGSLineSearch: 4 00:35:10 761.618277 0.172174 LBFGSLineSearch: 5 00:35:11 761.617849 0.114081 LBFGSLineSearch: 6 00:35:11 761.617318 0.107473 LBFGSLineSearch: 7 00:35:11 761.617011 0.080877 LBFGSLineSearch: 8 00:35:12 761.616685 0.075129 LBFGSLineSearch: 9 00:35:12 761.615981 0.042945 LBFGSLineSearch: 10 00:35:12 761.615790 0.019636 LBFGSLineSearch: 11 00:35:12 761.615754 0.012497 LBFGSLineSearch: 12 00:35:13 761.615742 0.013152 LBFGSLineSearch: 13 00:35:13 761.615725 0.001574 LBFGSLineSearch: 14 00:35:13 761.615725 0.000078 LBFGSLineSearch: 15 00:35:13 761.615725 0.000001 Minimization converged after 15 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:20 838.664171 6.420705 LBFGSLineSearch: 1 00:35:21 837.467719 2.289518 LBFGSLineSearch: 2 00:35:21 837.297805 0.607985 LBFGSLineSearch: 3 00:35:21 837.293615 0.169712 LBFGSLineSearch: 4 00:35:22 837.292521 0.159604 LBFGSLineSearch: 5 00:35:23 837.292125 0.156896 LBFGSLineSearch: 6 00:35:23 837.291554 0.094936 LBFGSLineSearch: 7 00:35:23 837.291272 0.082275 LBFGSLineSearch: 8 00:35:23 837.291062 0.063692 LBFGSLineSearch: 9 00:35:23 837.290468 0.029960 LBFGSLineSearch: 10 00:35:23 837.290335 0.013241 LBFGSLineSearch: 11 00:35:24 837.290321 0.008532 LBFGSLineSearch: 12 00:35:24 837.290315 0.008859 LBFGSLineSearch: 13 00:35:24 837.290308 0.000441 LBFGSLineSearch: 14 00:35:24 837.290308 0.000016 LBFGSLineSearch: 15 00:35:25 837.290308 0.000000 Minimization converged after 15 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:34 920.755898 6.955466 LBFGSLineSearch: 1 00:35:34 919.393758 2.194131 LBFGSLineSearch: 2 00:35:35 919.247115 0.787164 LBFGSLineSearch: 3 00:35:35 919.241360 0.202219 LBFGSLineSearch: 4 00:35:36 919.239790 0.130419 LBFGSLineSearch: 5 00:35:36 919.238991 0.167669 LBFGSLineSearch: 6 00:35:36 919.238739 0.093393 LBFGSLineSearch: 7 00:35:36 919.238447 0.083760 LBFGSLineSearch: 8 00:35:36 919.238328 0.037026 LBFGSLineSearch: 9 00:35:36 919.238145 0.053735 LBFGSLineSearch: 10 00:35:36 919.237830 0.007028 LBFGSLineSearch: 11 00:35:37 919.237828 0.004340 LBFGSLineSearch: 12 00:35:37 919.237827 0.004992 LBFGSLineSearch: 13 00:35:37 919.237825 0.000086 LBFGSLineSearch: 14 00:35:37 919.237825 0.000001 Minimization converged after 14 steps. Pressure: 3250.9973544308687 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:44 1009.590049 7.529353 LBFGSLineSearch: 1 00:35:45 1008.045728 2.048797 LBFGSLineSearch: 2 00:35:45 1007.926107 1.007373 LBFGSLineSearch: 3 00:35:46 1007.918285 0.275469 LBFGSLineSearch: 4 00:35:46 1007.915965 0.160569 LBFGSLineSearch: 5 00:35:47 1007.915243 0.241115 LBFGSLineSearch: 6 00:35:47 1007.914621 0.085517 LBFGSLineSearch: 7 00:35:48 1007.914293 0.084882 LBFGSLineSearch: 8 00:35:48 1007.914138 0.025847 LBFGSLineSearch: 9 00:35:48 1007.914017 0.044433 LBFGSLineSearch: 10 00:35:49 1007.913956 0.017891 LBFGSLineSearch: 11 00:35:49 1007.913944 0.000504 LBFGSLineSearch: 12 00:35:50 1007.913944 0.000471 LBFGSLineSearch: 13 00:35:50 1007.913944 0.000109 LBFGSLineSearch: 14 00:35:51 1007.913944 0.000000 Minimization converged after 14 steps. Pressure: 3649.1211495028265 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:35:59 1105.649395 8.144621 LBFGSLineSearch: 1 00:35:59 1103.906374 1.849753 LBFGSLineSearch: 2 00:35:59 1103.816497 1.272410 LBFGSLineSearch: 3 00:36:00 1103.806157 0.391212 LBFGSLineSearch: 4 00:36:00 1103.802522 0.250945 LBFGSLineSearch: 5 00:36:00 1103.801685 0.273877 LBFGSLineSearch: 6 00:36:01 1103.800513 0.103734 LBFGSLineSearch: 7 00:36:01 1103.800108 0.084896 LBFGSLineSearch: 8 00:36:01 1103.799867 0.006548 LBFGSLineSearch: 9 00:36:02 1103.799862 0.006474 LBFGSLineSearch: 10 00:36:02 1103.799858 0.005271 LBFGSLineSearch: 11 00:36:03 1103.799857 0.001843 LBFGSLineSearch: 12 00:36:04 1103.799857 0.001837 LBFGSLineSearch: 13 00:36:05 1103.799857 0.000184 LBFGSLineSearch: 14 00:36:05 1103.799857 0.000017 LBFGSLineSearch: 15 00:36:06 1103.799857 0.000000 Minimization converged after 15 steps. Pressure: 4095.9999999999973 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:14 1209.442029 8.803514 LBFGSLineSearch: 1 00:36:14 1207.484285 1.581503 LBFGSLineSearch: 2 00:36:14 1207.425064 1.582562 LBFGSLineSearch: 3 00:36:14 1207.412014 0.573422 LBFGSLineSearch: 4 00:36:14 1207.405960 0.339478 LBFGSLineSearch: 5 00:36:14 1207.404647 0.324753 LBFGSLineSearch: 6 00:36:14 1207.402867 0.121044 LBFGSLineSearch: 7 00:36:14 1207.402282 0.071677 LBFGSLineSearch: 8 00:36:14 1207.401997 0.026519 LBFGSLineSearch: 9 00:36:15 1207.401947 0.034881 LBFGSLineSearch: 10 00:36:15 1207.401873 0.011686 LBFGSLineSearch: 11 00:36:15 1207.401868 0.002996 LBFGSLineSearch: 12 00:36:15 1207.401868 0.004066 LBFGSLineSearch: 13 00:36:15 1207.401867 0.000325 LBFGSLineSearch: 14 00:36:15 1207.401867 0.000005 Minimization converged after 14 steps. Pressure: 4597.60454987519 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:24 1321.500688 9.508234 LBFGSLineSearch: 1 00:36:24 1319.313404 1.232726 LBFGSLineSearch: 2 00:36:25 1319.272754 1.156701 LBFGSLineSearch: 3 00:36:25 1319.261218 0.447025 LBFGSLineSearch: 4 00:36:26 1319.255938 0.402773 LBFGSLineSearch: 5 00:36:26 1319.254944 0.300155 LBFGSLineSearch: 6 00:36:27 1319.252988 0.138489 LBFGSLineSearch: 7 00:36:27 1319.252352 0.069498 LBFGSLineSearch: 8 00:36:27 1319.252249 0.050814 LBFGSLineSearch: 9 00:36:28 1319.251991 0.062963 LBFGSLineSearch: 10 00:36:28 1319.251749 0.001805 LBFGSLineSearch: 11 00:36:28 1319.251749 0.001943 LBFGSLineSearch: 12 00:36:29 1319.251749 0.000369 LBFGSLineSearch: 13 00:36:29 1319.251749 0.000004 Minimization converged after 13 steps. Pressure: 5160.636620369401 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:39 1442.385260 10.261126 LBFGSLineSearch: 1 00:36:39 1439.955701 0.791053 LBFGSLineSearch: 2 00:36:39 1439.930487 1.044494 LBFGSLineSearch: 3 00:36:40 1439.920477 0.504027 LBFGSLineSearch: 4 00:36:40 1439.913500 0.440482 LBFGSLineSearch: 5 00:36:41 1439.912418 0.289818 LBFGSLineSearch: 6 00:36:41 1439.910881 0.144897 LBFGSLineSearch: 7 00:36:42 1439.910482 0.093584 LBFGSLineSearch: 8 00:36:42 1439.910294 0.080238 LBFGSLineSearch: 9 00:36:42 1439.909819 0.100870 LBFGSLineSearch: 10 00:36:43 1439.909464 0.001730 LBFGSLineSearch: 11 00:36:43 1439.909464 0.000998 LBFGSLineSearch: 12 00:36:43 1439.909463 0.000283 LBFGSLineSearch: 13 00:36:43 1439.909463 0.000003 Minimization converged after 13 steps. Pressure: 5792.618751480189 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:36:50 1572.687219 11.064812 LBFGSLineSearch: 1 00:36:50 1570.005865 0.889098 LBFGSLineSearch: 2 00:36:50 1569.985500 1.000062 LBFGSLineSearch: 3 00:36:51 1569.976957 0.554251 LBFGSLineSearch: 4 00:36:51 1569.968855 0.425653 LBFGSLineSearch: 5 00:36:52 1569.967886 0.257933 LBFGSLineSearch: 6 00:36:52 1569.966844 0.109259 LBFGSLineSearch: 7 00:36:52 1569.966652 0.087957 LBFGSLineSearch: 8 00:36:52 1569.965709 0.148602 LBFGSLineSearch: 9 00:36:52 1569.965228 0.059241 LBFGSLineSearch: 10 00:36:52 1569.965143 0.004399 LBFGSLineSearch: 11 00:36:53 1569.965142 0.002551 LBFGSLineSearch: 12 00:36:53 1569.965141 0.000189 LBFGSLineSearch: 13 00:36:53 1569.965141 0.000004 Minimization converged after 13 steps. Pressure: 6501.994708861737 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:04 1713.028594 11.921958 LBFGSLineSearch: 1 00:37:04 1710.090507 1.089332 LBFGSLineSearch: 2 00:37:04 1710.062679 1.191056 LBFGSLineSearch: 3 00:37:05 1710.052416 0.642397 LBFGSLineSearch: 4 00:37:05 1710.043095 0.356846 LBFGSLineSearch: 5 00:37:05 1710.042404 0.243764 LBFGSLineSearch: 6 00:37:05 1710.041546 0.154687 LBFGSLineSearch: 7 00:37:05 1710.041193 0.130096 LBFGSLineSearch: 8 00:37:05 1710.039714 0.203157 LBFGSLineSearch: 9 00:37:05 1710.038909 0.074921 LBFGSLineSearch: 10 00:37:06 1710.038767 0.006156 LBFGSLineSearch: 11 00:37:06 1710.038764 0.003755 LBFGSLineSearch: 12 00:37:06 1710.038763 0.000294 LBFGSLineSearch: 13 00:37:06 1710.038763 0.000101 LBFGSLineSearch: 14 00:37:07 1710.038763 0.000002 Minimization converged after 14 steps. Pressure: 7298.242299005653 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:16 1864.060601 12.835155 LBFGSLineSearch: 1 00:37:16 1860.867116 1.326799 LBFGSLineSearch: 2 00:37:17 1860.814173 1.630581 LBFGSLineSearch: 3 00:37:17 1860.797821 0.788466 LBFGSLineSearch: 4 00:37:17 1860.784857 0.273061 LBFGSLineSearch: 5 00:37:18 1860.784298 0.271251 LBFGSLineSearch: 6 00:37:18 1860.783492 0.212181 LBFGSLineSearch: 7 00:37:19 1860.781290 0.287810 LBFGSLineSearch: 8 00:37:19 1860.778959 0.215676 LBFGSLineSearch: 9 00:37:19 1860.777798 0.026601 LBFGSLineSearch: 10 00:37:20 1860.777785 0.006798 LBFGSLineSearch: 11 00:37:20 1860.777783 0.008353 LBFGSLineSearch: 12 00:37:21 1860.777781 0.000162 LBFGSLineSearch: 13 00:37:21 1860.777781 0.000013 LBFGSLineSearch: 14 00:37:21 1860.777781 0.000000 Minimization converged after 14 steps. Pressure: 8191.999999999995 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:29 2026.456222 13.806537 LBFGSLineSearch: 1 00:37:29 2023.016817 2.255605 LBFGSLineSearch: 2 00:37:30 2022.910381 2.207056 LBFGSLineSearch: 3 00:37:30 2022.882701 1.030299 LBFGSLineSearch: 4 00:37:31 2022.862700 0.241854 LBFGSLineSearch: 5 00:37:32 2022.861268 0.271506 LBFGSLineSearch: 6 00:37:33 2022.860766 0.320554 LBFGSLineSearch: 7 00:37:33 2022.849401 0.235852 LBFGSLineSearch: 8 00:37:34 2022.846981 0.345358 LBFGSLineSearch: 9 00:37:34 2022.845656 0.068002 LBFGSLineSearch: 10 00:37:34 2022.845493 0.012947 LBFGSLineSearch: 11 00:37:35 2022.845489 0.002698 LBFGSLineSearch: 12 00:37:35 2022.845488 0.002493 LBFGSLineSearch: 13 00:37:35 2022.845488 0.000636 LBFGSLineSearch: 14 00:37:36 2022.845488 0.000003 Minimization converged after 14 steps. Pressure: 9195.209099750382 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:44 2200.882036 14.836378 LBFGSLineSearch: 1 00:37:44 2197.114305 2.344048 LBFGSLineSearch: 2 00:37:44 2196.991905 2.454022 LBFGSLineSearch: 3 00:37:45 2196.958303 1.265119 LBFGSLineSearch: 4 00:37:45 2196.932616 0.405135 LBFGSLineSearch: 5 00:37:45 2196.930738 0.529232 LBFGSLineSearch: 6 00:37:46 2196.928507 0.544209 LBFGSLineSearch: 7 00:37:46 2196.892580 0.419719 LBFGSLineSearch: 8 00:37:46 2196.881490 0.374419 LBFGSLineSearch: 9 00:37:46 2196.880397 0.149232 LBFGSLineSearch: 10 00:37:47 2196.880176 0.016983 LBFGSLineSearch: 11 00:37:47 2196.880170 0.003177 LBFGSLineSearch: 12 00:37:47 2196.880169 0.001989 LBFGSLineSearch: 13 00:37:47 2196.880169 0.000993 LBFGSLineSearch: 14 00:37:47 2196.880169 0.000053 LBFGSLineSearch: 15 00:37:48 2196.880169 0.000001 Minimization converged after 15 steps. Pressure: 10321.273240738801 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:37:56 2387.911654 15.919291 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 00:37:57 -62.623754 0.000779 LBFGSLineSearch: 1 00:37:58 -62.623754 0.000324 LBFGSLineSearch: 2 00:37:58 -62.623754 0.000063 LBFGSLineSearch: 3 00:37:58 -62.623754 0.000043 LBFGSLineSearch: 4 00:37:59 -62.623754 0.000023 LBFGSLineSearch: 5 00:37:59 -62.623754 0.000015 LBFGSLineSearch: 6 00:37:59 -62.623754 0.000006 Minimization converged after 6 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:09 -62.952681 0.027412 LBFGSLineSearch: 1 00:38:09 -62.952908 0.009205 LBFGSLineSearch: 2 00:38:10 -62.952923 0.006058 LBFGSLineSearch: 3 00:38:10 -62.952931 0.001555 LBFGSLineSearch: 4 00:38:10 -62.952931 0.001568 LBFGSLineSearch: 5 00:38:11 -62.952932 0.001675 LBFGSLineSearch: 6 00:38:11 -62.952933 0.001366 LBFGSLineSearch: 7 00:38:12 -62.952933 0.001731 LBFGSLineSearch: 8 00:38:12 -62.952935 0.001311 LBFGSLineSearch: 9 00:38:13 -62.952936 0.001319 LBFGSLineSearch: 10 00:38:13 -62.952936 0.001096 LBFGSLineSearch: 11 00:38:13 -62.952936 0.000876 LBFGSLineSearch: 12 00:38:14 -62.952937 0.000555 LBFGSLineSearch: 13 00:38:15 -62.952937 0.000041 LBFGSLineSearch: 14 00:38:15 -62.952937 0.000003 Minimization converged after 14 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:22 -63.282377 0.027454 LBFGSLineSearch: 1 00:38:22 -63.282606 0.009276 LBFGSLineSearch: 2 00:38:23 -63.282621 0.006089 LBFGSLineSearch: 3 00:38:23 -63.282629 0.001564 LBFGSLineSearch: 4 00:38:23 -63.282629 0.001572 LBFGSLineSearch: 5 00:38:24 -63.282630 0.001676 LBFGSLineSearch: 6 00:38:24 -63.282631 0.001369 LBFGSLineSearch: 7 00:38:24 -63.282632 0.001709 LBFGSLineSearch: 8 00:38:25 -63.282633 0.001298 LBFGSLineSearch: 9 00:38:25 -63.282634 0.001279 LBFGSLineSearch: 10 00:38:25 -63.282634 0.001059 LBFGSLineSearch: 11 00:38:25 -63.282634 0.000851 LBFGSLineSearch: 12 00:38:25 -63.282635 0.000543 LBFGSLineSearch: 13 00:38:26 -63.282635 0.000039 LBFGSLineSearch: 14 00:38:26 -63.282635 0.000005 Minimization converged after 14 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:35 -63.612592 0.027498 LBFGSLineSearch: 1 00:38:36 -63.612823 0.009350 LBFGSLineSearch: 2 00:38:36 -63.612839 0.006121 LBFGSLineSearch: 3 00:38:36 -63.612847 0.001575 LBFGSLineSearch: 4 00:38:37 -63.612847 0.001576 LBFGSLineSearch: 5 00:38:37 -63.612848 0.001679 LBFGSLineSearch: 6 00:38:37 -63.612849 0.001372 LBFGSLineSearch: 7 00:38:37 -63.612850 0.001686 LBFGSLineSearch: 8 00:38:37 -63.612851 0.001286 LBFGSLineSearch: 9 00:38:38 -63.612852 0.001244 LBFGSLineSearch: 10 00:38:38 -63.612852 0.001026 LBFGSLineSearch: 11 00:38:38 -63.612852 0.000827 LBFGSLineSearch: 12 00:38:39 -63.612853 0.000532 LBFGSLineSearch: 13 00:38:39 -63.612853 0.000039 LBFGSLineSearch: 14 00:38:40 -63.612853 0.000005 Minimization converged after 14 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:38:48 -63.943332 0.027541 LBFGSLineSearch: 1 00:38:49 -63.943566 0.009418 LBFGSLineSearch: 2 00:38:49 -63.943582 0.006155 LBFGSLineSearch: 3 00:38:50 -63.943589 0.001588 LBFGSLineSearch: 4 00:38:50 -63.943590 0.001580 LBFGSLineSearch: 5 00:38:51 -63.943591 0.001678 LBFGSLineSearch: 6 00:38:51 -63.943591 0.001374 LBFGSLineSearch: 7 00:38:52 -63.943592 0.001660 LBFGSLineSearch: 8 00:38:53 -63.943594 0.001274 LBFGSLineSearch: 9 00:38:54 -63.943594 0.001210 LBFGSLineSearch: 10 00:38:54 -63.943595 0.000995 LBFGSLineSearch: 11 00:38:54 -63.943595 0.000804 LBFGSLineSearch: 12 00:38:55 -63.943595 0.000520 LBFGSLineSearch: 13 00:38:55 -63.943595 0.000038 LBFGSLineSearch: 14 00:38:55 -63.943595 0.000003 Minimization converged after 14 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:04 -64.274602 0.027584 LBFGSLineSearch: 1 00:39:05 -64.274838 0.009486 LBFGSLineSearch: 2 00:39:05 -64.274854 0.006191 LBFGSLineSearch: 3 00:39:06 -64.274862 0.001600 LBFGSLineSearch: 4 00:39:06 -64.274862 0.001584 LBFGSLineSearch: 5 00:39:07 -64.274863 0.001680 LBFGSLineSearch: 6 00:39:07 -64.274864 0.001377 LBFGSLineSearch: 7 00:39:08 -64.274864 0.001633 LBFGSLineSearch: 8 00:39:08 -64.274866 0.001261 LBFGSLineSearch: 9 00:39:09 -64.274867 0.001178 LBFGSLineSearch: 10 00:39:09 -64.274867 0.000965 LBFGSLineSearch: 11 00:39:09 -64.274867 0.000782 LBFGSLineSearch: 12 00:39:10 -64.274867 0.000509 LBFGSLineSearch: 13 00:39:10 -64.274868 0.000036 LBFGSLineSearch: 14 00:39:10 -64.274868 0.000002 Minimization converged after 14 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:18 -64.606407 0.027629 LBFGSLineSearch: 1 00:39:18 -64.606644 0.009558 LBFGSLineSearch: 2 00:39:18 -64.606661 0.006228 LBFGSLineSearch: 3 00:39:19 -64.606669 0.001613 LBFGSLineSearch: 4 00:39:19 -64.606670 0.001589 LBFGSLineSearch: 5 00:39:19 -64.606670 0.001684 LBFGSLineSearch: 6 00:39:19 -64.606671 0.001382 LBFGSLineSearch: 7 00:39:20 -64.606672 0.001607 LBFGSLineSearch: 8 00:39:20 -64.606673 0.001249 LBFGSLineSearch: 9 00:39:21 -64.606674 0.001147 LBFGSLineSearch: 10 00:39:21 -64.606674 0.000937 LBFGSLineSearch: 11 00:39:21 -64.606674 0.000761 LBFGSLineSearch: 12 00:39:22 -64.606675 0.000499 LBFGSLineSearch: 13 00:39:23 -64.606675 0.000035 LBFGSLineSearch: 14 00:39:24 -64.606675 0.000002 Minimization converged after 14 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:33 -64.938751 0.027673 LBFGSLineSearch: 1 00:39:34 -64.938991 0.009631 LBFGSLineSearch: 2 00:39:34 -64.939009 0.006266 LBFGSLineSearch: 3 00:39:34 -64.939016 0.001626 LBFGSLineSearch: 4 00:39:34 -64.939017 0.001596 LBFGSLineSearch: 5 00:39:34 -64.939018 0.001688 LBFGSLineSearch: 6 00:39:35 -64.939018 0.001387 LBFGSLineSearch: 7 00:39:35 -64.939019 0.001586 LBFGSLineSearch: 8 00:39:35 -64.939021 0.001224 LBFGSLineSearch: 9 00:39:35 -64.939021 0.001000 LBFGSLineSearch: 10 00:39:36 -64.939022 0.000903 LBFGSLineSearch: 11 00:39:37 -64.939022 0.000759 LBFGSLineSearch: 12 00:39:37 -64.939022 0.000640 LBFGSLineSearch: 13 00:39:37 -64.939022 0.000486 LBFGSLineSearch: 14 00:39:38 -64.939022 0.000018 LBFGSLineSearch: 15 00:39:38 -64.939022 0.000000 Minimization converged after 15 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:39:47 -65.271642 0.027718 LBFGSLineSearch: 1 00:39:48 -65.271884 0.009703 LBFGSLineSearch: 2 00:39:48 -65.271902 0.006307 LBFGSLineSearch: 3 00:39:48 -65.271910 0.001640 LBFGSLineSearch: 4 00:39:49 -65.271910 0.001603 LBFGSLineSearch: 5 00:39:49 -65.271911 0.001695 LBFGSLineSearch: 6 00:39:49 -65.271912 0.001393 LBFGSLineSearch: 7 00:39:49 -65.271912 0.001264 LBFGSLineSearch: 8 00:39:50 -65.271912 0.001417 LBFGSLineSearch: 9 00:39:50 -65.271913 0.001919 LBFGSLineSearch: 10 00:39:50 -65.271914 0.001070 LBFGSLineSearch: 11 00:39:51 -65.271915 0.000848 LBFGSLineSearch: 12 00:39:51 -65.271915 0.000385 LBFGSLineSearch: 13 00:39:51 -65.271915 0.000470 LBFGSLineSearch: 14 00:39:52 -65.271915 0.000571 LBFGSLineSearch: 15 00:39:52 -65.271915 0.000000 Minimization converged after 15 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:00 -65.605083 0.027764 LBFGSLineSearch: 1 00:40:01 -65.605328 0.009780 LBFGSLineSearch: 2 00:40:01 -65.605346 0.006349 LBFGSLineSearch: 3 00:40:02 -65.605354 0.001653 LBFGSLineSearch: 4 00:40:03 -65.605355 0.001610 LBFGSLineSearch: 5 00:40:03 -65.605355 0.001700 LBFGSLineSearch: 6 00:40:04 -65.605356 0.001400 LBFGSLineSearch: 7 00:40:04 -65.605357 0.001269 LBFGSLineSearch: 8 00:40:05 -65.605357 0.001404 LBFGSLineSearch: 9 00:40:05 -65.605357 0.001954 LBFGSLineSearch: 10 00:40:05 -65.605359 0.001063 LBFGSLineSearch: 11 00:40:05 -65.605359 0.000822 LBFGSLineSearch: 12 00:40:06 -65.605360 0.000374 LBFGSLineSearch: 13 00:40:06 -65.605360 0.000461 LBFGSLineSearch: 14 00:40:06 -65.605360 0.000557 LBFGSLineSearch: 15 00:40:07 -65.605360 0.000000 Minimization converged after 15 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:14 -65.939082 0.027810 LBFGSLineSearch: 1 00:40:15 -65.939329 0.009858 LBFGSLineSearch: 2 00:40:16 -65.939347 0.006394 LBFGSLineSearch: 3 00:40:16 -65.939356 0.001666 LBFGSLineSearch: 4 00:40:16 -65.939356 0.001619 LBFGSLineSearch: 5 00:40:16 -65.939357 0.001706 LBFGSLineSearch: 6 00:40:17 -65.939358 0.001408 LBFGSLineSearch: 7 00:40:18 -65.939358 0.001275 LBFGSLineSearch: 8 00:40:18 -65.939358 0.001391 LBFGSLineSearch: 9 00:40:19 -65.939359 0.001985 LBFGSLineSearch: 10 00:40:20 -65.939360 0.001055 LBFGSLineSearch: 11 00:40:21 -65.939361 0.000798 LBFGSLineSearch: 12 00:40:21 -65.939361 0.000362 LBFGSLineSearch: 13 00:40:21 -65.939361 0.000452 LBFGSLineSearch: 14 00:40:21 -65.939361 0.000544 LBFGSLineSearch: 15 00:40:22 -65.939361 0.000000 Minimization converged after 15 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:30 -66.273643 0.027857 LBFGSLineSearch: 1 00:40:30 -66.273893 0.009938 LBFGSLineSearch: 2 00:40:31 -66.273912 0.006440 LBFGSLineSearch: 3 00:40:31 -66.273920 0.001680 LBFGSLineSearch: 4 00:40:31 -66.273921 0.001628 LBFGSLineSearch: 5 00:40:32 -66.273922 0.001715 LBFGSLineSearch: 6 00:40:32 -66.273922 0.001417 LBFGSLineSearch: 7 00:40:32 -66.273923 0.001282 LBFGSLineSearch: 8 00:40:32 -66.273923 0.001380 LBFGSLineSearch: 9 00:40:32 -66.273924 0.002013 LBFGSLineSearch: 10 00:40:33 -66.273925 0.001047 LBFGSLineSearch: 11 00:40:33 -66.273925 0.000774 LBFGSLineSearch: 12 00:40:33 -66.273926 0.000354 LBFGSLineSearch: 13 00:40:33 -66.273926 0.000444 LBFGSLineSearch: 14 00:40:34 -66.273926 0.000531 LBFGSLineSearch: 15 00:40:34 -66.273926 0.000000 Minimization converged after 15 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:40:45 -66.608774 0.027904 LBFGSLineSearch: 1 00:40:45 -66.609026 0.010019 LBFGSLineSearch: 2 00:40:46 -66.609046 0.006488 LBFGSLineSearch: 3 00:40:46 -66.609054 0.001694 LBFGSLineSearch: 4 00:40:46 -66.609055 0.001639 LBFGSLineSearch: 5 00:40:47 -66.609056 0.001724 LBFGSLineSearch: 6 00:40:48 -66.609056 0.001427 LBFGSLineSearch: 7 00:40:48 -66.609057 0.001290 LBFGSLineSearch: 8 00:40:48 -66.609057 0.001370 LBFGSLineSearch: 9 00:40:48 -66.609058 0.002039 LBFGSLineSearch: 10 00:40:49 -66.609059 0.001038 LBFGSLineSearch: 11 00:40:49 -66.609059 0.000751 LBFGSLineSearch: 12 00:40:50 -66.609060 0.000342 LBFGSLineSearch: 13 00:40:50 -66.609060 0.000436 LBFGSLineSearch: 14 00:40:50 -66.609060 0.000519 LBFGSLineSearch: 15 00:40:50 -66.609060 0.000000 Minimization converged after 15 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:01 -66.944481 0.027952 LBFGSLineSearch: 1 00:41:01 -66.944735 0.010102 LBFGSLineSearch: 2 00:41:01 -66.944755 0.006539 LBFGSLineSearch: 3 00:41:02 -66.944764 0.001707 LBFGSLineSearch: 4 00:41:02 -66.944764 0.001651 LBFGSLineSearch: 5 00:41:02 -66.944765 0.001737 LBFGSLineSearch: 6 00:41:03 -66.944766 0.001437 LBFGSLineSearch: 7 00:41:03 -66.944766 0.001300 LBFGSLineSearch: 8 00:41:03 -66.944767 0.001361 LBFGSLineSearch: 9 00:41:03 -66.944767 0.002063 LBFGSLineSearch: 10 00:41:03 -66.944768 0.001030 LBFGSLineSearch: 11 00:41:04 -66.944769 0.000729 LBFGSLineSearch: 12 00:41:04 -66.944769 0.000331 LBFGSLineSearch: 13 00:41:04 -66.944769 0.000428 LBFGSLineSearch: 14 00:41:04 -66.944769 0.000509 LBFGSLineSearch: 15 00:41:05 -66.944769 0.000000 Minimization converged after 15 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:11 -67.280769 0.028000 LBFGSLineSearch: 1 00:41:13 -67.281026 0.010186 LBFGSLineSearch: 2 00:41:13 -67.281047 0.006591 LBFGSLineSearch: 3 00:41:14 -67.281055 0.001722 LBFGSLineSearch: 4 00:41:15 -67.281056 0.001663 LBFGSLineSearch: 5 00:41:15 -67.281057 0.001748 LBFGSLineSearch: 6 00:41:16 -67.281057 0.001449 LBFGSLineSearch: 7 00:41:17 -67.281058 0.001310 LBFGSLineSearch: 8 00:41:18 -67.281058 0.001354 LBFGSLineSearch: 9 00:41:19 -67.281059 0.002086 LBFGSLineSearch: 10 00:41:20 -67.281060 0.001020 LBFGSLineSearch: 11 00:41:21 -67.281060 0.000707 LBFGSLineSearch: 12 00:41:22 -67.281061 0.000322 LBFGSLineSearch: 13 00:41:22 -67.281061 0.000421 LBFGSLineSearch: 14 00:41:23 -67.281061 0.000498 LBFGSLineSearch: 15 00:41:23 -67.281061 0.000000 Minimization converged after 15 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:31 -67.617646 0.028049 LBFGSLineSearch: 1 00:41:32 -67.617905 0.010272 LBFGSLineSearch: 2 00:41:34 -67.617927 0.006646 LBFGSLineSearch: 3 00:41:37 -67.617936 0.001736 LBFGSLineSearch: 4 00:41:38 -67.617936 0.001677 LBFGSLineSearch: 5 00:41:38 -67.617937 0.001761 LBFGSLineSearch: 6 00:41:39 -67.617938 0.001461 LBFGSLineSearch: 7 00:41:39 -67.617938 0.001321 LBFGSLineSearch: 8 00:41:39 -67.617939 0.001347 LBFGSLineSearch: 9 00:41:40 -67.617939 0.002108 LBFGSLineSearch: 10 00:41:40 -67.617940 0.001010 LBFGSLineSearch: 11 00:41:41 -67.617941 0.000686 LBFGSLineSearch: 12 00:41:41 -67.617941 0.000314 LBFGSLineSearch: 13 00:41:42 -67.617941 0.000413 LBFGSLineSearch: 14 00:41:42 -67.617941 0.000488 LBFGSLineSearch: 15 00:41:42 -67.617941 0.000000 Minimization converged after 15 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:41:52 -67.955118 0.028098 LBFGSLineSearch: 1 00:41:52 -67.955381 0.010360 LBFGSLineSearch: 2 00:41:53 -67.955403 0.006704 LBFGSLineSearch: 3 00:41:53 -67.955412 0.001750 LBFGSLineSearch: 4 00:41:53 -67.955412 0.001691 LBFGSLineSearch: 5 00:41:54 -67.955413 0.001776 LBFGSLineSearch: 6 00:41:54 -67.955414 0.001475 LBFGSLineSearch: 7 00:41:55 -67.955414 0.001333 LBFGSLineSearch: 8 00:41:55 -67.955415 0.001343 LBFGSLineSearch: 9 00:41:56 -67.955415 0.002129 LBFGSLineSearch: 10 00:41:56 -67.955416 0.000999 LBFGSLineSearch: 11 00:41:57 -67.955417 0.000665 LBFGSLineSearch: 12 00:41:57 -67.955417 0.000318 LBFGSLineSearch: 13 00:41:57 -67.955417 0.000406 LBFGSLineSearch: 14 00:41:58 -67.955417 0.000478 LBFGSLineSearch: 15 00:41:58 -67.955417 0.000000 Minimization converged after 15 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:05 -68.293194 0.028148 LBFGSLineSearch: 1 00:42:05 -68.293459 0.010449 LBFGSLineSearch: 2 00:42:05 -68.293481 0.006765 LBFGSLineSearch: 3 00:42:06 -68.293490 0.001764 LBFGSLineSearch: 4 00:42:07 -68.293491 0.001707 LBFGSLineSearch: 5 00:42:07 -68.293492 0.001792 LBFGSLineSearch: 6 00:42:08 -68.293493 0.001489 LBFGSLineSearch: 7 00:42:09 -68.293493 0.001455 LBFGSLineSearch: 8 00:42:12 -68.293495 0.001044 LBFGSLineSearch: 9 00:42:12 -68.293495 0.001079 LBFGSLineSearch: 10 00:42:13 -68.293496 0.000673 LBFGSLineSearch: 11 00:42:13 -68.293496 0.000613 LBFGSLineSearch: 12 00:42:13 -68.293496 0.000569 LBFGSLineSearch: 13 00:42:13 -68.293496 0.000415 LBFGSLineSearch: 14 00:42:13 -68.293496 0.000016 LBFGSLineSearch: 15 00:42:13 -68.293496 0.000000 Minimization converged after 15 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:21 -68.631879 0.028199 LBFGSLineSearch: 1 00:42:21 -68.632147 0.010541 LBFGSLineSearch: 2 00:42:21 -68.632170 0.006828 LBFGSLineSearch: 3 00:42:22 -68.632180 0.001778 LBFGSLineSearch: 4 00:42:22 -68.632180 0.001725 LBFGSLineSearch: 5 00:42:22 -68.632181 0.001811 LBFGSLineSearch: 6 00:42:22 -68.632182 0.001505 LBFGSLineSearch: 7 00:42:22 -68.632182 0.001427 LBFGSLineSearch: 8 00:42:23 -68.632184 0.001096 LBFGSLineSearch: 9 00:42:23 -68.632185 0.000765 LBFGSLineSearch: 10 00:42:23 -68.632185 0.000662 LBFGSLineSearch: 11 00:42:23 -68.632185 0.000629 LBFGSLineSearch: 12 00:42:23 -68.632185 0.000633 LBFGSLineSearch: 13 00:42:24 -68.632185 0.000409 LBFGSLineSearch: 14 00:42:24 -68.632185 0.000376 LBFGSLineSearch: 15 00:42:24 -68.632185 0.000331 LBFGSLineSearch: 16 00:42:24 -68.632185 0.000086 LBFGSLineSearch: 17 00:42:25 -68.632185 0.000000 Minimization converged after 17 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:34 -68.971182 0.028250 LBFGSLineSearch: 1 00:42:34 -68.971453 0.010634 LBFGSLineSearch: 2 00:42:34 -68.971477 0.006894 LBFGSLineSearch: 3 00:42:34 -68.971486 0.001792 LBFGSLineSearch: 4 00:42:34 -68.971487 0.001743 LBFGSLineSearch: 5 00:42:35 -68.971488 0.001830 LBFGSLineSearch: 6 00:42:35 -68.971489 0.001522 LBFGSLineSearch: 7 00:42:36 -68.971489 0.001425 LBFGSLineSearch: 8 00:42:36 -68.971491 0.001080 LBFGSLineSearch: 9 00:42:36 -68.971492 0.000763 LBFGSLineSearch: 10 00:42:36 -68.971492 0.000642 LBFGSLineSearch: 11 00:42:37 -68.971492 0.000610 LBFGSLineSearch: 12 00:42:37 -68.971492 0.000623 LBFGSLineSearch: 13 00:42:37 -68.971492 0.000405 LBFGSLineSearch: 14 00:42:37 -68.971492 0.000371 LBFGSLineSearch: 15 00:42:37 -68.971492 0.000308 LBFGSLineSearch: 16 00:42:38 -68.971492 0.000068 LBFGSLineSearch: 17 00:42:38 -68.971492 0.000009 Minimization converged after 17 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:46 -69.311111 0.028302 LBFGSLineSearch: 1 00:42:47 -69.311385 0.010714 LBFGSLineSearch: 2 00:42:47 -69.311409 0.006963 LBFGSLineSearch: 3 00:42:47 -69.311419 0.001807 LBFGSLineSearch: 4 00:42:48 -69.311420 0.001764 LBFGSLineSearch: 5 00:42:48 -69.311421 0.001851 LBFGSLineSearch: 6 00:42:48 -69.311421 0.001541 LBFGSLineSearch: 7 00:42:49 -69.311422 0.001428 LBFGSLineSearch: 8 00:42:49 -69.311424 0.001055 LBFGSLineSearch: 9 00:42:49 -69.311424 0.000799 LBFGSLineSearch: 10 00:42:49 -69.311425 0.000614 LBFGSLineSearch: 11 00:42:50 -69.311425 0.000589 LBFGSLineSearch: 12 00:42:50 -69.311425 0.000629 LBFGSLineSearch: 13 00:42:50 -69.311425 0.000401 LBFGSLineSearch: 14 00:42:51 -69.311425 0.000372 LBFGSLineSearch: 15 00:42:51 -69.311425 0.000360 LBFGSLineSearch: 16 00:42:51 -69.311425 0.000116 LBFGSLineSearch: 17 00:42:51 -69.311425 0.000000 Minimization converged after 17 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:42:58 -69.651673 0.028354 LBFGSLineSearch: 1 00:42:59 -69.651950 0.010828 LBFGSLineSearch: 2 00:42:59 -69.651975 0.007037 LBFGSLineSearch: 3 00:42:59 -69.651985 0.001819 LBFGSLineSearch: 4 00:42:59 -69.651986 0.001784 LBFGSLineSearch: 5 00:43:00 -69.651987 0.001873 LBFGSLineSearch: 6 00:43:00 -69.651988 0.001559 LBFGSLineSearch: 7 00:43:01 -69.651988 0.001429 LBFGSLineSearch: 8 00:43:02 -69.651990 0.001010 LBFGSLineSearch: 9 00:43:02 -69.651991 0.000907 LBFGSLineSearch: 10 00:43:03 -69.651991 0.000694 LBFGSLineSearch: 11 00:43:04 -69.651991 0.000578 LBFGSLineSearch: 12 00:43:05 -69.651991 0.000404 LBFGSLineSearch: 13 00:43:06 -69.651991 0.000074 LBFGSLineSearch: 14 00:43:06 -69.651991 0.000001 Minimization converged after 14 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:13 -69.992877 0.028407 LBFGSLineSearch: 1 00:43:13 -69.993157 0.010928 LBFGSLineSearch: 2 00:43:14 -69.993184 0.007114 LBFGSLineSearch: 3 00:43:14 -69.993194 0.001833 LBFGSLineSearch: 4 00:43:14 -69.993195 0.001808 LBFGSLineSearch: 5 00:43:16 -69.993195 0.001898 LBFGSLineSearch: 6 00:43:16 -69.993196 0.001580 LBFGSLineSearch: 7 00:43:16 -69.993197 0.001435 LBFGSLineSearch: 8 00:43:17 -69.993199 0.000968 LBFGSLineSearch: 9 00:43:17 -69.993199 0.000996 LBFGSLineSearch: 10 00:43:17 -69.993200 0.000583 LBFGSLineSearch: 11 00:43:17 -69.993200 0.000422 LBFGSLineSearch: 12 00:43:18 -69.993200 0.000286 LBFGSLineSearch: 13 00:43:18 -69.993200 0.000007 Minimization converged after 13 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:26 -70.334733 0.028464 LBFGSLineSearch: 1 00:43:26 -70.335016 0.011024 LBFGSLineSearch: 2 00:43:27 -70.335043 0.007195 LBFGSLineSearch: 3 00:43:27 -70.335053 0.001843 LBFGSLineSearch: 4 00:43:27 -70.335054 0.001831 LBFGSLineSearch: 5 00:43:28 -70.335055 0.001924 LBFGSLineSearch: 6 00:43:29 -70.335055 0.001600 LBFGSLineSearch: 7 00:43:29 -70.335056 0.001445 LBFGSLineSearch: 8 00:43:30 -70.335058 0.000929 LBFGSLineSearch: 9 00:43:30 -70.335059 0.001028 LBFGSLineSearch: 10 00:43:30 -70.335059 0.000569 LBFGSLineSearch: 11 00:43:31 -70.335059 0.000420 LBFGSLineSearch: 12 00:43:31 -70.335059 0.000304 LBFGSLineSearch: 13 00:43:32 -70.335059 0.000006 Minimization converged after 13 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:41 -70.677247 0.028518 LBFGSLineSearch: 1 00:43:42 -70.677534 0.011128 LBFGSLineSearch: 2 00:43:42 -70.677562 0.007278 LBFGSLineSearch: 3 00:43:43 -70.677572 0.001856 LBFGSLineSearch: 4 00:43:44 -70.677573 0.001858 LBFGSLineSearch: 5 00:43:44 -70.677574 0.001953 LBFGSLineSearch: 6 00:43:45 -70.677575 0.001624 LBFGSLineSearch: 7 00:43:45 -70.677575 0.001456 LBFGSLineSearch: 8 00:43:46 -70.677578 0.000922 LBFGSLineSearch: 9 00:43:46 -70.677578 0.001034 LBFGSLineSearch: 10 00:43:46 -70.677578 0.000563 LBFGSLineSearch: 11 00:43:47 -70.677578 0.000420 LBFGSLineSearch: 12 00:43:47 -70.677579 0.000320 LBFGSLineSearch: 13 00:43:47 -70.677579 0.000007 Minimization converged after 13 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:43:54 -71.020431 0.028573 LBFGSLineSearch: 1 00:43:55 -71.020721 0.011234 LBFGSLineSearch: 2 00:43:56 -71.020750 0.007352 LBFGSLineSearch: 3 00:43:58 -71.020760 0.001873 LBFGSLineSearch: 4 00:43:58 -71.020761 0.001887 LBFGSLineSearch: 5 00:43:58 -71.020762 0.001983 LBFGSLineSearch: 6 00:43:58 -71.020763 0.001650 LBFGSLineSearch: 7 00:43:58 -71.020764 0.001469 LBFGSLineSearch: 8 00:43:59 -71.020766 0.000918 LBFGSLineSearch: 9 00:43:59 -71.020766 0.001021 LBFGSLineSearch: 10 00:43:59 -71.020767 0.000589 LBFGSLineSearch: 11 00:43:59 -71.020767 0.000521 LBFGSLineSearch: 12 00:44:00 -71.020767 0.000390 LBFGSLineSearch: 13 00:44:00 -71.020767 0.000447 LBFGSLineSearch: 14 00:44:01 -71.020767 0.000000 Minimization converged after 14 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:09 -71.364294 0.028627 LBFGSLineSearch: 1 00:44:09 -71.364587 0.011353 LBFGSLineSearch: 2 00:44:10 -71.364617 0.007352 LBFGSLineSearch: 3 00:44:10 -71.364628 0.001924 LBFGSLineSearch: 4 00:44:10 -71.364629 0.001926 LBFGSLineSearch: 5 00:44:11 -71.364630 0.001997 LBFGSLineSearch: 6 00:44:12 -71.364630 0.001683 LBFGSLineSearch: 7 00:44:13 -71.364631 0.001486 LBFGSLineSearch: 8 00:44:13 -71.364634 0.000900 LBFGSLineSearch: 9 00:44:14 -71.364634 0.000899 LBFGSLineSearch: 10 00:44:15 -71.364634 0.000805 LBFGSLineSearch: 11 00:44:15 -71.364634 0.000523 LBFGSLineSearch: 12 00:44:16 -71.364634 0.000388 LBFGSLineSearch: 13 00:44:16 -71.364634 0.000384 LBFGSLineSearch: 14 00:44:17 -71.364634 0.000352 LBFGSLineSearch: 15 00:44:18 -71.364635 0.000264 LBFGSLineSearch: 16 00:44:18 -71.364635 0.000056 LBFGSLineSearch: 17 00:44:18 -71.364635 0.000024 LBFGSLineSearch: 18 00:44:18 -71.364635 0.000000 Minimization converged after 18 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:27 -71.708845 0.028684 LBFGSLineSearch: 1 00:44:27 -71.709141 0.011466 LBFGSLineSearch: 2 00:44:28 -71.709173 0.007346 LBFGSLineSearch: 3 00:44:28 -71.709184 0.002361 LBFGSLineSearch: 4 00:44:28 -71.709185 0.001973 LBFGSLineSearch: 5 00:44:28 -71.709186 0.002095 LBFGSLineSearch: 6 00:44:29 -71.709187 0.001720 LBFGSLineSearch: 7 00:44:29 -71.709188 0.001526 LBFGSLineSearch: 8 00:44:30 -71.709190 0.001406 LBFGSLineSearch: 9 00:44:30 -71.709190 0.000843 LBFGSLineSearch: 10 00:44:31 -71.709190 0.000836 LBFGSLineSearch: 11 00:44:31 -71.709190 0.000694 LBFGSLineSearch: 12 00:44:32 -71.709191 0.000486 LBFGSLineSearch: 13 00:44:32 -71.709191 0.000384 LBFGSLineSearch: 14 00:44:33 -71.709191 0.000377 LBFGSLineSearch: 15 00:44:33 -71.709191 0.000388 LBFGSLineSearch: 16 00:44:33 -71.709191 0.000184 LBFGSLineSearch: 17 00:44:34 -71.709191 0.000001 Minimization converged after 17 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:40 -72.054095 0.028743 LBFGSLineSearch: 1 00:44:41 -72.054396 0.011581 LBFGSLineSearch: 2 00:44:42 -72.054428 0.007341 LBFGSLineSearch: 3 00:44:42 -72.054439 0.002908 LBFGSLineSearch: 4 00:44:43 -72.054441 0.002024 LBFGSLineSearch: 5 00:44:43 -72.054441 0.002106 LBFGSLineSearch: 6 00:44:43 -72.054442 0.001758 LBFGSLineSearch: 7 00:44:44 -72.054443 0.001574 LBFGSLineSearch: 8 00:44:44 -72.054445 0.001702 LBFGSLineSearch: 9 00:44:45 -72.054446 0.000884 LBFGSLineSearch: 10 00:44:46 -72.054447 0.000589 LBFGSLineSearch: 11 00:44:47 -72.054447 0.000566 LBFGSLineSearch: 12 00:44:47 -72.054447 0.000490 LBFGSLineSearch: 13 00:44:48 -72.054447 0.000384 LBFGSLineSearch: 14 00:44:49 -72.054447 0.000341 LBFGSLineSearch: 15 00:44:49 -72.054447 0.000036 LBFGSLineSearch: 16 00:44:49 -72.054447 0.000009 Minimization converged after 16 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:44:56 -72.400056 0.028804 LBFGSLineSearch: 1 00:44:57 -72.400360 0.011695 LBFGSLineSearch: 2 00:44:57 -72.400394 0.007339 LBFGSLineSearch: 3 00:44:58 -72.400405 0.003486 LBFGSLineSearch: 4 00:44:59 -72.400407 0.002073 LBFGSLineSearch: 5 00:44:59 -72.400407 0.002036 LBFGSLineSearch: 6 00:45:00 -72.400409 0.001797 LBFGSLineSearch: 7 00:45:01 -72.400410 0.001597 LBFGSLineSearch: 8 00:45:02 -72.400411 0.001558 LBFGSLineSearch: 9 00:45:02 -72.400413 0.000856 LBFGSLineSearch: 10 00:45:03 -72.400413 0.000588 LBFGSLineSearch: 11 00:45:03 -72.400413 0.000551 LBFGSLineSearch: 12 00:45:03 -72.400413 0.000482 LBFGSLineSearch: 13 00:45:03 -72.400413 0.000380 LBFGSLineSearch: 14 00:45:04 -72.400413 0.000334 LBFGSLineSearch: 15 00:45:04 -72.400413 0.000027 LBFGSLineSearch: 16 00:45:05 -72.400413 0.000008 Minimization converged after 16 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:13 -72.746739 0.028861 LBFGSLineSearch: 1 00:45:14 -72.747046 0.011819 LBFGSLineSearch: 2 00:45:14 -72.747081 0.007341 LBFGSLineSearch: 3 00:45:14 -72.747092 0.004087 LBFGSLineSearch: 4 00:45:15 -72.747095 0.002109 LBFGSLineSearch: 5 00:45:15 -72.747095 0.002063 LBFGSLineSearch: 6 00:45:15 -72.747096 0.002128 LBFGSLineSearch: 7 00:45:15 -72.747097 0.001777 LBFGSLineSearch: 8 00:45:15 -72.747098 0.001746 LBFGSLineSearch: 9 00:45:16 -72.747101 0.000954 LBFGSLineSearch: 10 00:45:16 -72.747101 0.000747 LBFGSLineSearch: 11 00:45:17 -72.747101 0.000523 LBFGSLineSearch: 12 00:45:17 -72.747101 0.000456 LBFGSLineSearch: 13 00:45:17 -72.747101 0.000384 LBFGSLineSearch: 14 00:45:18 -72.747102 0.000114 LBFGSLineSearch: 15 00:45:18 -72.747102 0.000005 Minimization converged after 15 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:27 -73.094155 0.028922 LBFGSLineSearch: 1 00:45:28 -73.094466 0.011952 LBFGSLineSearch: 2 00:45:28 -73.094502 0.007340 LBFGSLineSearch: 3 00:45:28 -73.094513 0.004832 LBFGSLineSearch: 4 00:45:28 -73.094516 0.002123 LBFGSLineSearch: 5 00:45:28 -73.094517 0.002107 LBFGSLineSearch: 6 00:45:29 -73.094518 0.002222 LBFGSLineSearch: 7 00:45:29 -73.094519 0.001821 LBFGSLineSearch: 8 00:45:29 -73.094520 0.001791 LBFGSLineSearch: 9 00:45:29 -73.094523 0.000963 LBFGSLineSearch: 10 00:45:30 -73.094523 0.000743 LBFGSLineSearch: 11 00:45:30 -73.094523 0.000528 LBFGSLineSearch: 12 00:45:30 -73.094523 0.000498 LBFGSLineSearch: 13 00:45:31 -73.094523 0.000456 LBFGSLineSearch: 14 00:45:31 -73.094524 0.000382 LBFGSLineSearch: 15 00:45:32 -73.094524 0.000033 LBFGSLineSearch: 16 00:45:32 -73.094524 0.000000 Minimization converged after 16 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:39 -73.442317 0.028983 LBFGSLineSearch: 1 00:45:40 -73.442632 0.012077 LBFGSLineSearch: 2 00:45:41 -73.442670 0.007341 LBFGSLineSearch: 3 00:45:42 -73.442680 0.005614 LBFGSLineSearch: 4 00:45:42 -73.442684 0.002122 LBFGSLineSearch: 5 00:45:42 -73.442685 0.002159 LBFGSLineSearch: 6 00:45:43 -73.442686 0.002288 LBFGSLineSearch: 7 00:45:44 -73.442687 0.001865 LBFGSLineSearch: 8 00:45:45 -73.442688 0.001843 LBFGSLineSearch: 9 00:45:45 -73.442691 0.000965 LBFGSLineSearch: 10 00:45:46 -73.442691 0.000783 LBFGSLineSearch: 11 00:45:47 -73.442692 0.000519 LBFGSLineSearch: 12 00:45:48 -73.442692 0.000474 LBFGSLineSearch: 13 00:45:48 -73.442692 0.000373 LBFGSLineSearch: 14 00:45:49 -73.442692 0.000385 LBFGSLineSearch: 15 00:45:50 -73.442692 0.000001 Minimization converged after 15 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:45:58 -73.791238 0.029045 LBFGSLineSearch: 1 00:46:00 -73.791558 0.012208 LBFGSLineSearch: 2 00:46:00 -73.791597 0.007347 LBFGSLineSearch: 3 00:46:00 -73.791607 0.006290 LBFGSLineSearch: 4 00:46:01 -73.791611 0.002425 LBFGSLineSearch: 5 00:46:01 -73.791613 0.002215 LBFGSLineSearch: 6 00:46:02 -73.791614 0.002327 LBFGSLineSearch: 7 00:46:02 -73.791614 0.001911 LBFGSLineSearch: 8 00:46:02 -73.791616 0.001898 LBFGSLineSearch: 9 00:46:03 -73.791619 0.000972 LBFGSLineSearch: 10 00:46:03 -73.791619 0.000826 LBFGSLineSearch: 11 00:46:04 -73.791620 0.000513 LBFGSLineSearch: 12 00:46:04 -73.791620 0.000470 LBFGSLineSearch: 13 00:46:04 -73.791620 0.000383 LBFGSLineSearch: 14 00:46:05 -73.791620 0.000441 LBFGSLineSearch: 15 00:46:05 -73.791620 0.000222 LBFGSLineSearch: 16 00:46:06 -73.791620 0.000006 Minimization converged after 16 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:14 -74.140932 0.029112 LBFGSLineSearch: 1 00:46:15 -74.141256 0.012342 LBFGSLineSearch: 2 00:46:15 -74.141297 0.007358 LBFGSLineSearch: 3 00:46:15 -74.141306 0.006881 LBFGSLineSearch: 4 00:46:16 -74.141313 0.002292 LBFGSLineSearch: 5 00:46:16 -74.141315 0.002211 LBFGSLineSearch: 6 00:46:16 -74.141315 0.002047 LBFGSLineSearch: 7 00:46:16 -74.141316 0.002033 LBFGSLineSearch: 8 00:46:16 -74.141317 0.001993 LBFGSLineSearch: 9 00:46:17 -74.141320 0.000846 LBFGSLineSearch: 10 00:46:17 -74.141321 0.000703 LBFGSLineSearch: 11 00:46:17 -74.141321 0.000536 LBFGSLineSearch: 12 00:46:17 -74.141321 0.000483 LBFGSLineSearch: 13 00:46:17 -74.141321 0.000443 LBFGSLineSearch: 14 00:46:18 -74.141321 0.000384 LBFGSLineSearch: 15 00:46:19 -74.141321 0.000317 LBFGSLineSearch: 16 00:46:20 -74.141321 0.000002 Minimization converged after 16 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:30 -74.491414 0.029176 LBFGSLineSearch: 1 00:46:31 -74.491742 0.012486 LBFGSLineSearch: 2 00:46:31 -74.491785 0.007371 LBFGSLineSearch: 3 00:46:32 -74.491794 0.007393 LBFGSLineSearch: 4 00:46:32 -74.491801 0.002358 LBFGSLineSearch: 5 00:46:32 -74.491803 0.002285 LBFGSLineSearch: 6 00:46:33 -74.491804 0.002106 LBFGSLineSearch: 7 00:46:33 -74.491804 0.002103 LBFGSLineSearch: 8 00:46:34 -74.491806 0.002062 LBFGSLineSearch: 9 00:46:35 -74.491809 0.000857 LBFGSLineSearch: 10 00:46:35 -74.491810 0.000715 LBFGSLineSearch: 11 00:46:35 -74.491810 0.000554 LBFGSLineSearch: 12 00:46:36 -74.491810 0.000480 LBFGSLineSearch: 13 00:46:36 -74.491810 0.000447 LBFGSLineSearch: 14 00:46:36 -74.491810 0.000396 LBFGSLineSearch: 15 00:46:36 -74.491810 0.000363 LBFGSLineSearch: 16 00:46:36 -74.491810 0.000279 LBFGSLineSearch: 17 00:46:37 -74.491810 0.000080 LBFGSLineSearch: 18 00:46:37 -74.491810 0.000000 Minimization converged after 18 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:46:45 -74.842698 0.029241 LBFGSLineSearch: 1 00:46:46 -74.843031 0.012630 LBFGSLineSearch: 2 00:46:47 -74.843075 0.007391 LBFGSLineSearch: 3 00:46:47 -74.843085 0.007841 LBFGSLineSearch: 4 00:46:47 -74.843093 0.002430 LBFGSLineSearch: 5 00:46:48 -74.843095 0.002365 LBFGSLineSearch: 6 00:46:48 -74.843096 0.002168 LBFGSLineSearch: 7 00:46:48 -74.843096 0.002179 LBFGSLineSearch: 8 00:46:48 -74.843098 0.002138 LBFGSLineSearch: 9 00:46:49 -74.843102 0.000870 LBFGSLineSearch: 10 00:46:49 -74.843102 0.000736 LBFGSLineSearch: 11 00:46:49 -74.843102 0.000583 LBFGSLineSearch: 12 00:46:49 -74.843102 0.000475 LBFGSLineSearch: 13 00:46:50 -74.843102 0.000451 LBFGSLineSearch: 14 00:46:50 -74.843102 0.000411 LBFGSLineSearch: 15 00:46:51 -74.843102 0.000416 LBFGSLineSearch: 16 00:46:51 -74.843103 0.000006 Minimization converged after 16 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:01 -75.194802 0.029312 LBFGSLineSearch: 1 00:47:02 -75.195140 0.012783 LBFGSLineSearch: 2 00:47:03 -75.195186 0.007413 LBFGSLineSearch: 3 00:47:03 -75.195195 0.008242 LBFGSLineSearch: 4 00:47:04 -75.195204 0.002511 LBFGSLineSearch: 5 00:47:05 -75.195206 0.002455 LBFGSLineSearch: 6 00:47:05 -75.195207 0.002240 LBFGSLineSearch: 7 00:47:06 -75.195208 0.002270 LBFGSLineSearch: 8 00:47:07 -75.195209 0.002229 LBFGSLineSearch: 9 00:47:07 -75.195214 0.000889 LBFGSLineSearch: 10 00:47:07 -75.195214 0.000762 LBFGSLineSearch: 11 00:47:08 -75.195214 0.000527 LBFGSLineSearch: 12 00:47:08 -75.195214 0.000468 LBFGSLineSearch: 13 00:47:08 -75.195214 0.000496 LBFGSLineSearch: 14 00:47:08 -75.195214 0.000418 LBFGSLineSearch: 15 00:47:08 -75.195214 0.000396 LBFGSLineSearch: 16 00:47:09 -75.195214 0.000627 LBFGSLineSearch: 17 00:47:09 -75.195215 0.000187 LBFGSLineSearch: 18 00:47:10 -75.195215 0.000000 Minimization converged after 18 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:18 -75.547742 0.029377 LBFGSLineSearch: 1 00:47:19 -75.548085 0.012933 LBFGSLineSearch: 2 00:47:20 -75.548133 0.007447 LBFGSLineSearch: 3 00:47:22 -75.548142 0.008607 LBFGSLineSearch: 4 00:47:24 -75.548152 0.002598 LBFGSLineSearch: 5 00:47:24 -75.548155 0.002552 LBFGSLineSearch: 6 00:47:25 -75.548155 0.002316 LBFGSLineSearch: 7 00:47:25 -75.548156 0.002366 LBFGSLineSearch: 8 00:47:26 -75.548158 0.002324 LBFGSLineSearch: 9 00:47:27 -75.548163 0.000911 LBFGSLineSearch: 10 00:47:27 -75.548163 0.000779 LBFGSLineSearch: 11 00:47:28 -75.548163 0.000517 LBFGSLineSearch: 12 00:47:28 -75.548163 0.000458 LBFGSLineSearch: 13 00:47:28 -75.548163 0.000526 LBFGSLineSearch: 14 00:47:28 -75.548163 0.000403 LBFGSLineSearch: 15 00:47:28 -75.548163 0.000588 LBFGSLineSearch: 16 00:47:29 -75.548164 0.000000 Minimization converged after 16 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:36 -75.901537 0.029448 LBFGSLineSearch: 1 00:47:38 -75.901885 0.013091 LBFGSLineSearch: 2 00:47:39 -75.901935 0.007485 LBFGSLineSearch: 3 00:47:40 -75.901945 0.008947 LBFGSLineSearch: 4 00:47:41 -75.901956 0.002696 LBFGSLineSearch: 5 00:47:42 -75.901958 0.002662 LBFGSLineSearch: 6 00:47:42 -75.901959 0.002402 LBFGSLineSearch: 7 00:47:42 -75.901960 0.002479 LBFGSLineSearch: 8 00:47:43 -75.901962 0.002434 LBFGSLineSearch: 9 00:47:44 -75.901967 0.000938 LBFGSLineSearch: 10 00:47:45 -75.901967 0.000812 LBFGSLineSearch: 11 00:47:46 -75.901968 0.000481 LBFGSLineSearch: 12 00:47:46 -75.901968 0.000434 LBFGSLineSearch: 13 00:47:46 -75.901968 0.000506 LBFGSLineSearch: 14 00:47:46 -75.901968 0.000456 LBFGSLineSearch: 15 00:47:46 -75.901968 0.000001 Minimization converged after 15 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:47:54 -76.256207 0.029520 LBFGSLineSearch: 1 00:47:55 -76.256560 0.013257 LBFGSLineSearch: 2 00:47:56 -76.256613 0.007534 LBFGSLineSearch: 3 00:47:57 -76.256623 0.009276 LBFGSLineSearch: 4 00:47:59 -76.256635 0.002805 LBFGSLineSearch: 5 00:47:59 -76.256639 0.002770 LBFGSLineSearch: 6 00:48:00 -76.256639 0.002146 LBFGSLineSearch: 7 00:48:00 -76.256642 0.002424 LBFGSLineSearch: 8 00:48:00 -76.256644 0.002515 LBFGSLineSearch: 9 00:48:00 -76.256647 0.001566 LBFGSLineSearch: 10 00:48:01 -76.256648 0.000894 LBFGSLineSearch: 11 00:48:01 -76.256648 0.000971 LBFGSLineSearch: 12 00:48:01 -76.256648 0.001309 LBFGSLineSearch: 13 00:48:01 -76.256648 0.000462 LBFGSLineSearch: 14 00:48:01 -76.256648 0.000401 LBFGSLineSearch: 15 00:48:01 -76.256649 0.000594 LBFGSLineSearch: 16 00:48:01 -76.256649 0.000484 LBFGSLineSearch: 17 00:48:02 -76.256649 0.000001 Minimization converged after 17 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:09 -76.611774 0.029595 LBFGSLineSearch: 1 00:48:09 -76.612132 0.013427 LBFGSLineSearch: 2 00:48:10 -76.612188 0.007592 LBFGSLineSearch: 3 00:48:10 -76.612199 0.009601 LBFGSLineSearch: 4 00:48:11 -76.612212 0.002927 LBFGSLineSearch: 5 00:48:12 -76.612215 0.002926 LBFGSLineSearch: 6 00:48:15 -76.612216 0.002285 LBFGSLineSearch: 7 00:48:16 -76.612219 0.002373 LBFGSLineSearch: 8 00:48:16 -76.612223 0.002931 LBFGSLineSearch: 9 00:48:17 -76.612225 0.000974 LBFGSLineSearch: 10 00:48:17 -76.612226 0.000988 LBFGSLineSearch: 11 00:48:17 -76.612226 0.000834 LBFGSLineSearch: 12 00:48:17 -76.612226 0.000480 LBFGSLineSearch: 13 00:48:18 -76.612227 0.000441 LBFGSLineSearch: 14 00:48:18 -76.612227 0.000450 LBFGSLineSearch: 15 00:48:18 -76.612227 0.000351 LBFGSLineSearch: 16 00:48:19 -76.612227 0.000000 Minimization converged after 16 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:26 -76.968261 0.029670 LBFGSLineSearch: 1 00:48:28 -76.968625 0.013599 LBFGSLineSearch: 2 00:48:29 -76.968683 0.007662 LBFGSLineSearch: 3 00:48:30 -76.968694 0.009930 LBFGSLineSearch: 4 00:48:31 -76.968709 0.003066 LBFGSLineSearch: 5 00:48:33 -76.968713 0.003107 LBFGSLineSearch: 6 00:48:34 -76.968714 0.002349 LBFGSLineSearch: 7 00:48:35 -76.968717 0.001948 LBFGSLineSearch: 8 00:48:36 -76.968718 0.003588 LBFGSLineSearch: 9 00:48:37 -76.968723 0.001212 LBFGSLineSearch: 10 00:48:37 -76.968724 0.001036 LBFGSLineSearch: 11 00:48:38 -76.968725 0.000699 LBFGSLineSearch: 12 00:48:38 -76.968725 0.000560 LBFGSLineSearch: 13 00:48:38 -76.968725 0.000507 LBFGSLineSearch: 14 00:48:39 -76.968725 0.000414 LBFGSLineSearch: 15 00:48:40 -76.968725 0.000530 LBFGSLineSearch: 16 00:48:40 -76.968726 0.000190 LBFGSLineSearch: 17 00:48:40 -76.968726 0.000059 LBFGSLineSearch: 18 00:48:41 -76.968726 0.000014 LBFGSLineSearch: 19 00:48:41 -76.968726 0.000000 Minimization converged after 19 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:48:49 -77.325693 0.029747 LBFGSLineSearch: 1 00:48:50 -77.326063 0.013780 LBFGSLineSearch: 2 00:48:51 -77.326124 0.007747 LBFGSLineSearch: 3 00:48:52 -77.326134 0.008934 LBFGSLineSearch: 4 00:48:52 -77.326146 0.006636 LBFGSLineSearch: 5 00:48:53 -77.326153 0.003222 LBFGSLineSearch: 6 00:48:53 -77.326157 0.002932 LBFGSLineSearch: 7 00:48:54 -77.326160 0.002977 LBFGSLineSearch: 8 00:48:55 -77.326163 0.003082 LBFGSLineSearch: 9 00:48:55 -77.326170 0.001133 LBFGSLineSearch: 10 00:48:56 -77.326170 0.001080 LBFGSLineSearch: 11 00:48:56 -77.326171 0.000576 LBFGSLineSearch: 12 00:48:57 -77.326171 0.000580 LBFGSLineSearch: 13 00:48:57 -77.326171 0.000648 LBFGSLineSearch: 14 00:48:58 -77.326171 0.000550 LBFGSLineSearch: 15 00:48:58 -77.326171 0.000002 Minimization converged after 15 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:49:07 -77.684100 0.029828 LBFGSLineSearch: 1 00:49:09 -77.684475 0.013967 LBFGSLineSearch: 2 00:49:09 -77.684540 0.007850 LBFGSLineSearch: 3 00:49:10 -77.684551 0.009249 LBFGSLineSearch: 4 00:49:10 -77.684564 0.007071 LBFGSLineSearch: 5 00:49:11 -77.684572 0.003408 LBFGSLineSearch: 6 00:49:11 -77.684576 0.003109 LBFGSLineSearch: 7 00:49:12 -77.684579 0.003212 LBFGSLineSearch: 8 00:49:12 -77.684583 0.003296 LBFGSLineSearch: 9 00:49:13 -77.684591 0.001222 LBFGSLineSearch: 10 00:49:13 -77.684591 0.001023 LBFGSLineSearch: 11 00:49:14 -77.684591 0.001096 LBFGSLineSearch: 12 00:49:14 -77.684592 0.000798 LBFGSLineSearch: 13 00:49:14 -77.684592 0.000574 LBFGSLineSearch: 14 00:49:15 -77.684592 0.000585 LBFGSLineSearch: 15 00:49:15 -77.684592 0.000621 LBFGSLineSearch: 16 00:49:15 -77.684592 0.000757 LBFGSLineSearch: 17 00:49:16 -77.684592 0.000241 LBFGSLineSearch: 18 00:49:16 -77.684592 0.000000 Minimization converged after 18 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:49:24 -78.043512 0.029910 LBFGSLineSearch: 1 00:49:25 -78.043894 0.014162 LBFGSLineSearch: 2 00:49:25 -78.043963 0.007974 LBFGSLineSearch: 3 00:49:26 -78.043975 0.009601 LBFGSLineSearch: 4 00:49:26 -78.043989 0.007518 LBFGSLineSearch: 5 00:49:27 -78.043998 0.003623 LBFGSLineSearch: 6 00:49:28 -78.044002 0.003315 LBFGSLineSearch: 7 00:49:29 -78.044006 0.003445 LBFGSLineSearch: 8 00:49:29 -78.044010 0.003542 LBFGSLineSearch: 9 00:49:29 -78.044019 0.001335 LBFGSLineSearch: 10 00:49:29 -78.044019 0.001211 LBFGSLineSearch: 11 00:49:30 -78.044020 0.000923 LBFGSLineSearch: 12 00:49:30 -78.044020 0.000747 LBFGSLineSearch: 13 00:49:30 -78.044021 0.000737 LBFGSLineSearch: 14 00:49:30 -78.044021 0.000489 LBFGSLineSearch: 15 00:49:31 -78.044021 0.000002 Minimization converged after 15 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:49:38 -78.403966 0.029996 LBFGSLineSearch: 1 00:49:39 -78.404354 0.014362 LBFGSLineSearch: 2 00:49:39 -78.404427 0.008122 LBFGSLineSearch: 3 00:49:40 -78.404442 0.009999 LBFGSLineSearch: 4 00:49:41 -78.404456 0.007987 LBFGSLineSearch: 5 00:49:42 -78.404466 0.003875 LBFGSLineSearch: 6 00:49:42 -78.404472 0.003561 LBFGSLineSearch: 7 00:49:44 -78.404475 0.003672 LBFGSLineSearch: 8 00:49:44 -78.404481 0.003831 LBFGSLineSearch: 9 00:49:45 -78.404492 0.001477 LBFGSLineSearch: 10 00:49:45 -78.404492 0.001303 LBFGSLineSearch: 11 00:49:46 -78.404493 0.001017 LBFGSLineSearch: 12 00:49:46 -78.404493 0.000837 LBFGSLineSearch: 13 00:49:47 -78.404493 0.001015 LBFGSLineSearch: 14 00:49:47 -78.404494 0.000759 LBFGSLineSearch: 15 00:49:47 -78.404494 0.000224 LBFGSLineSearch: 16 00:49:48 -78.404494 0.000004 Minimization converged after 16 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:49:55 -78.765503 0.030087 LBFGSLineSearch: 1 00:49:56 -78.765898 0.014574 LBFGSLineSearch: 2 00:49:57 -78.765976 0.008303 LBFGSLineSearch: 3 00:49:58 -78.765993 0.010455 LBFGSLineSearch: 4 00:49:58 -78.766009 0.008504 LBFGSLineSearch: 5 00:49:58 -78.766020 0.004174 LBFGSLineSearch: 6 00:49:58 -78.766026 0.003860 LBFGSLineSearch: 7 00:49:59 -78.766029 0.002798 LBFGSLineSearch: 8 00:49:59 -78.766036 0.004264 LBFGSLineSearch: 9 00:49:59 -78.766041 0.004115 LBFGSLineSearch: 10 00:50:00 -78.766051 0.001538 LBFGSLineSearch: 11 00:50:00 -78.766051 0.001366 LBFGSLineSearch: 12 00:50:00 -78.766052 0.001008 LBFGSLineSearch: 13 00:50:00 -78.766052 0.000966 LBFGSLineSearch: 14 00:50:01 -78.766052 0.000897 LBFGSLineSearch: 15 00:50:01 -78.766052 0.000790 LBFGSLineSearch: 16 00:50:01 -78.766053 0.000804 LBFGSLineSearch: 17 00:50:01 -78.766054 0.000116 LBFGSLineSearch: 18 00:50:02 -78.766054 0.000000 Minimization converged after 18 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:08 -79.128172 0.030177 LBFGSLineSearch: 1 00:50:09 -79.128575 0.014789 LBFGSLineSearch: 2 00:50:09 -79.128658 0.008520 LBFGSLineSearch: 3 00:50:10 -79.128678 0.010980 LBFGSLineSearch: 4 00:50:10 -79.128695 0.009072 LBFGSLineSearch: 5 00:50:11 -79.128708 0.004536 LBFGSLineSearch: 6 00:50:12 -79.128716 0.004228 LBFGSLineSearch: 7 00:50:13 -79.128719 0.003188 LBFGSLineSearch: 8 00:50:13 -79.128728 0.004932 LBFGSLineSearch: 9 00:50:14 -79.128734 0.004495 LBFGSLineSearch: 10 00:50:14 -79.128746 0.001723 LBFGSLineSearch: 11 00:50:15 -79.128746 0.001567 LBFGSLineSearch: 12 00:50:15 -79.128747 0.001165 LBFGSLineSearch: 13 00:50:16 -79.128747 0.001116 LBFGSLineSearch: 14 00:50:16 -79.128748 0.000965 LBFGSLineSearch: 15 00:50:17 -79.128749 0.000850 LBFGSLineSearch: 16 00:50:17 -79.128749 0.000251 LBFGSLineSearch: 17 00:50:17 -79.128749 0.000001 Minimization converged after 17 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:24 -79.492033 0.030275 LBFGSLineSearch: 1 00:50:24 -79.492443 0.015016 LBFGSLineSearch: 2 00:50:25 -79.492533 0.008786 LBFGSLineSearch: 3 00:50:26 -79.492556 0.011598 LBFGSLineSearch: 4 00:50:26 -79.492576 0.009730 LBFGSLineSearch: 5 00:50:26 -79.492590 0.004980 LBFGSLineSearch: 6 00:50:27 -79.492600 0.004693 LBFGSLineSearch: 7 00:50:28 -79.492604 0.003703 LBFGSLineSearch: 8 00:50:29 -79.492617 0.005384 LBFGSLineSearch: 9 00:50:30 -79.492624 0.004911 LBFGSLineSearch: 10 00:50:30 -79.492635 0.001880 LBFGSLineSearch: 11 00:50:32 -79.492638 0.001938 LBFGSLineSearch: 12 00:50:33 -79.492640 0.001552 LBFGSLineSearch: 13 00:50:34 -79.492640 0.001298 LBFGSLineSearch: 14 00:50:34 -79.492642 0.000918 LBFGSLineSearch: 15 00:50:35 -79.492642 0.000860 LBFGSLineSearch: 16 00:50:35 -79.492643 0.000792 LBFGSLineSearch: 17 00:50:35 -79.492643 0.000287 LBFGSLineSearch: 18 00:50:36 -79.492643 0.000000 Minimization converged after 18 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:42 -79.857160 0.030377 LBFGSLineSearch: 1 00:50:43 -79.857579 0.015109 LBFGSLineSearch: 2 00:50:43 -79.857675 0.009265 LBFGSLineSearch: 3 00:50:44 -79.857703 0.012327 LBFGSLineSearch: 4 00:50:44 -79.857726 0.010688 LBFGSLineSearch: 5 00:50:45 -79.857743 0.005500 LBFGSLineSearch: 6 00:50:45 -79.857755 0.005366 LBFGSLineSearch: 7 00:50:46 -79.857759 0.004359 LBFGSLineSearch: 8 00:50:47 -79.857784 0.005612 LBFGSLineSearch: 9 00:50:48 -79.857805 0.003765 LBFGSLineSearch: 10 00:50:48 -79.857806 0.002415 LBFGSLineSearch: 11 00:50:49 -79.857807 0.002255 LBFGSLineSearch: 12 00:50:49 -79.857809 0.001688 LBFGSLineSearch: 13 00:50:50 -79.857809 0.001478 LBFGSLineSearch: 14 00:50:50 -79.857811 0.001065 LBFGSLineSearch: 15 00:50:50 -79.857813 0.000475 LBFGSLineSearch: 16 00:50:51 -79.857813 0.000017 LBFGSLineSearch: 17 00:50:51 -79.857813 0.000000 Minimization converged after 17 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:50:59 -80.223653 0.030487 LBFGSLineSearch: 1 00:51:00 -80.224080 0.015142 LBFGSLineSearch: 2 00:51:00 -80.224182 0.010016 LBFGSLineSearch: 3 00:51:00 -80.224218 0.013103 LBFGSLineSearch: 4 00:51:01 -80.224244 0.012163 LBFGSLineSearch: 5 00:51:01 -80.224267 0.006278 LBFGSLineSearch: 6 00:51:02 -80.224283 0.004828 LBFGSLineSearch: 7 00:51:03 -80.224290 0.006909 LBFGSLineSearch: 8 00:51:05 -80.224317 0.006347 LBFGSLineSearch: 9 00:51:05 -80.224328 0.005906 LBFGSLineSearch: 10 00:51:06 -80.224335 0.005251 LBFGSLineSearch: 11 00:51:06 -80.224346 0.006442 LBFGSLineSearch: 12 00:51:06 -80.224355 0.002605 LBFGSLineSearch: 13 00:51:07 -80.224358 0.002134 LBFGSLineSearch: 14 00:51:07 -80.224359 0.001685 LBFGSLineSearch: 15 00:51:08 -80.224359 0.002039 LBFGSLineSearch: 16 00:51:08 -80.224362 0.001315 LBFGSLineSearch: 17 00:51:09 -80.224364 0.000425 LBFGSLineSearch: 18 00:51:09 -80.224365 0.000069 LBFGSLineSearch: 19 00:51:10 -80.224365 0.000002 Minimization converged after 19 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:17 -80.591654 0.030609 LBFGSLineSearch: 1 00:51:18 -80.592090 0.015179 LBFGSLineSearch: 2 00:51:18 -80.592197 0.011075 LBFGSLineSearch: 3 00:51:18 -80.592244 0.013676 LBFGSLineSearch: 4 00:51:18 -80.592274 0.014279 LBFGSLineSearch: 5 00:51:18 -80.592307 0.007505 LBFGSLineSearch: 6 00:51:19 -80.592322 0.007421 LBFGSLineSearch: 7 00:51:19 -80.592335 0.006522 LBFGSLineSearch: 8 00:51:20 -80.592384 0.004412 LBFGSLineSearch: 9 00:51:20 -80.592404 0.006726 LBFGSLineSearch: 10 00:51:21 -80.592420 0.006967 LBFGSLineSearch: 11 00:51:22 -80.592441 0.003651 LBFGSLineSearch: 12 00:51:23 -80.592443 0.002965 LBFGSLineSearch: 13 00:51:23 -80.592446 0.003301 LBFGSLineSearch: 14 00:51:24 -80.592448 0.002087 LBFGSLineSearch: 15 00:51:24 -80.592453 0.001628 LBFGSLineSearch: 16 00:51:25 -80.592456 0.001631 LBFGSLineSearch: 17 00:51:25 -80.592457 0.000633 LBFGSLineSearch: 18 00:51:25 -80.592458 0.000001 Minimization converged after 18 steps. Pressure: -26.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:32 -80.961398 0.030745 LBFGSLineSearch: 1 00:51:33 -80.961844 0.015206 LBFGSLineSearch: 2 00:51:35 -80.961956 0.012557 LBFGSLineSearch: 3 00:51:36 -80.962017 0.014023 LBFGSLineSearch: 4 00:51:36 -80.962053 0.015129 LBFGSLineSearch: 5 00:51:37 -80.962087 0.012396 LBFGSLineSearch: 6 00:51:37 -80.962110 0.008476 LBFGSLineSearch: 7 00:51:38 -80.962148 0.007847 LBFGSLineSearch: 8 00:51:38 -80.962166 0.010609 LBFGSLineSearch: 9 00:51:39 -80.962244 0.011117 LBFGSLineSearch: 10 00:51:39 -80.962288 0.008778 LBFGSLineSearch: 11 00:51:40 -80.962327 0.004592 LBFGSLineSearch: 12 00:51:41 -80.962342 0.004582 LBFGSLineSearch: 13 00:51:41 -80.962344 0.005088 LBFGSLineSearch: 14 00:51:41 -80.962355 0.003851 LBFGSLineSearch: 15 00:51:42 -80.962357 0.003185 LBFGSLineSearch: 16 00:51:42 -80.962359 0.003223 LBFGSLineSearch: 17 00:51:42 -80.962362 0.003326 LBFGSLineSearch: 18 00:51:42 -80.962368 0.002528 LBFGSLineSearch: 19 00:51:42 -80.962376 0.000688 LBFGSLineSearch: 20 00:51:42 -80.962377 0.000004 Minimization converged after 20 steps. Pressure: -27.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:51:50 -81.333379 0.030919 LBFGSLineSearch: 1 00:51:50 -81.333837 0.015971 LBFGSLineSearch: 2 00:51:51 -81.333955 0.014781 LBFGSLineSearch: 3 00:51:52 -81.334073 0.021354 LBFGSLineSearch: 4 00:51:52 -81.334153 0.014367 LBFGSLineSearch: 5 00:51:53 -81.334176 0.012472 LBFGSLineSearch: 6 00:51:53 -81.334186 0.011202 LBFGSLineSearch: 7 00:51:53 -81.334204 0.012677 LBFGSLineSearch: 8 00:51:54 -81.334266 0.010115 LBFGSLineSearch: 9 00:51:54 -81.334289 0.014726 LBFGSLineSearch: 10 00:51:55 -81.334596 0.009767 LBFGSLineSearch: 11 00:51:55 -81.334661 0.012920 LBFGSLineSearch: 12 00:51:55 -81.334754 0.016747 LBFGSLineSearch: 13 00:51:55 -81.334859 0.015555 LBFGSLineSearch: 14 00:51:55 -81.334902 0.012307 LBFGSLineSearch: 15 00:51:56 -81.337978 0.042519 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 15 steps. Final forces: [[ 4.04986810e-03 4.39265345e-30 1.48820255e-02] [-4.04986810e-03 -4.39265345e-30 1.48820255e-02] [-4.04986810e-03 -4.39265345e-30 -1.48820255e-02] [ 4.04986810e-03 4.39265345e-30 -1.48820255e-02] [ 3.50466275e-02 0.00000000e+00 2.35241288e-02] [-3.50466275e-02 0.00000000e+00 2.35241288e-02] [-3.50466275e-02 0.00000000e+00 -2.35241288e-02] [ 3.50466275e-02 0.00000000e+00 -2.35241288e-02] [ 2.30149127e-02 0.00000000e+00 2.46883102e-02] [-2.30149127e-02 0.00000000e+00 2.46883102e-02] [-2.30149127e-02 0.00000000e+00 -2.46883102e-02] [ 2.30149127e-02 2.74540841e-31 -2.46883102e-02]] Final stress: [0.16768572 0.17021037 0.16844537 0. 0. 0. ] Pressure: -27.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:52:03 -81.718655 0.042210 LBFGSLineSearch: 1 00:52:04 -81.719820 0.061322 LBFGSLineSearch: 2 00:52:05 -81.723055 0.111122 LBFGSLineSearch: 3 00:52:06 -81.819042 0.671952 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 3 steps. Final forces: [[-2.66421282e-01 0.00000000e+00 -6.15450432e-02] [ 2.66421282e-01 0.00000000e+00 -6.15450432e-02] [ 2.66421282e-01 0.00000000e+00 6.15450432e-02] [-2.66421282e-01 0.00000000e+00 6.15450432e-02] [ 1.20545528e-01 -1.78726080e-29 -1.30354846e-01] [-1.20545528e-01 1.78726080e-29 -1.30354846e-01] [-1.20545528e-01 -1.78726080e-29 1.30354846e-01] [ 1.20545528e-01 1.78726080e-29 1.30354846e-01] [-2.85378607e-02 2.23407600e-30 -8.32172258e-02] [ 2.85378607e-02 -2.23407600e-30 -8.32172258e-02] [ 2.85378607e-02 2.23407600e-30 8.32172258e-02] [-2.85378607e-02 -2.23407600e-30 8.32172258e-02]] Final stress: [0.18446859 0.14918088 0.11081875 0. 0. 0. ] Pressure: -28.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 00:52:15 -82.232769 0.706429 LBFGSLineSearch: 1 00:52:15 -82.323220 0.411445 LBFGSLineSearch: 2 00:52:16 -82.476133 0.608178 LBFGSLineSearch: 3 00:52:16 -82.684536 1.489759 LBFGSLineSearch: 4 00:52:16 -83.162516 3.659307 LBFGSLineSearch: 5 00:52:17 -86.720469 8.925181 LBFGSLineSearch: 6 00:52:17 -87.166839 11.086795 LBFGSLineSearch: 7 00:52:18 -87.224576 15.086827 LBFGSLineSearch: 8 00:52:18 -92.451453 8.655193 LBFGSLineSearch: 9 00:52:18 -98.566060 8.831122 LBFGSLineSearch: 10 00:52:19 -100.369416 5.659020 LBFGSLineSearch: 11 00:52:19 -107.127961 5.500113 Failed to get energy or crystal structure at pressure -28.0 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')