Model name? EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 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, "disclaimer": "The forces and stresses failed to converge to the requested tolerance", "prototype-label": { "source-value": "A3B7_hP20_186_c_b2c" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 6.849126865517472, "source-unit": "angstrom", "si-unit": "m", "si-value": 6.849126865517472e-10 }, "parameter-names": { "source-value": [ "c/a", "z1", "x2", "z2", "x3", "z3", "x4", "z4" ] }, "parameter-values": { "source-value": [ 0.5838955456385451, 0.3865436372266027, 0.8159741767327996, 0.6831244333831243, 0.11664703848654391, 0.6211748854128172, 0.5527621396524321, 0.38174242335086683 ] }, "cell-cauchy-stress": { "source-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], "source-unit": "eV/angstrom^3", "si-unit": "kg / m s^2", "si-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] }, "temperature": { "source-value": 0.0, "source-unit": "K", "si-unit": "K", "si-value": 0.0 }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_301947847048_000" ] ] }, "coordinates-file": { "source-value": "instance-1.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-1.poscar" }, "meta": { "uuid": "TE_468360230576_003-and-MO_143977152728_005-1753137218-tr", "path": "tr/TE_468360230576_003-and-MO_143977152728_005-1753137218-tr", "type": "tr", "_id": "TE_468360230576_003-and-MO_143977152728_005-1753137218-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "short-id": "TE_468360230576_003", "kimid-prefix": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe", "kimid-typecode": "te", "kimid-number": "468360230576", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe", "type": "te", "kimnum": "468360230576", "version": 3, "shortcode": "TE_468360230576", "kimcode": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "path": "te/EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "approved": true, "_id": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "makeable": true, "runner": true, "driver": { "extended-id": "EquilibriumCrystalStructure__TD_457028483760_003", "short-id": "TD_457028483760_003", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": 3, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_003", "path": "td/EquilibriumCrystalStructure__TD_457028483760_003", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_003", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8" ], "doi": "10.25950/866c7cfa", "domain": "openkim.org", "executables": [ "runner", "test_template/runner" ], "funding": [ { "award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/" } ], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": [ "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" ], "publication-year": "2025", "simulator-name": "ase", "source-citations": [ { "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_003a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012" }, { "abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_003b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023" }, { "abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_003c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023" } ], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003", "created_on": "2025-04-22 16:17:53.660578" }, "dependencies": [], "title": "Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A3B7_hP20_186_c_b2c v003", "test-driver": "EquilibriumCrystalStructure__TD_457028483760_003", "species": [ "C", "Fe" ], "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883" ], "description": "Computes the equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A3B7_hP20_186_c_b2c at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used:\na (angstrom): 7.381, c/a: 0.60928059, z1: 0.88950387, x2: 0.18622834, z2: 0.68382584, x3: 0.54203935, z3: 0.8963373, x4: 0.12643743, z4: 0.10491075, obtained from OpenKIM Reference Data item RD_301947847048_000", "disclaimer": "Computer generated", "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "kim-api-version": "2.3", "publication-year": "2025", "executables": [ "runner" ], "domain": "openkim.org", "matching-models": [ "standard-models" ], "created_on": "2025-07-21 22:27:27.908516" }, "subject": { "extended-id": "EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005", "short-id": "MO_143977152728_005", "kimid-prefix": "EAM_Dynamo_HepburnAckland_2008_FeC", "kimid-typecode": "mo", "kimid-number": "143977152728", "kimid-version": "005", "kimid-version-as-integer": 5, "name": "EAM_Dynamo_HepburnAckland_2008_FeC", "type": "mo", "kimnum": "143977152728", "version": 5, "shortcode": "MO_143977152728", "kimcode": "EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005", "path": "mo/EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005", "approved": true, "_id": "EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005", "makeable": true, "subject": true, "driver": { "extended-id": "EAM_Dynamo__MD_120291908751_005", "short-id": "MD_120291908751_005", "kimid-prefix": "EAM_Dynamo", "kimid-typecode": "md", "kimid-number": "120291908751", "kimid-version": "005", "kimid-version-as-integer": 5, "name": "EAM_Dynamo", "type": "md", "kimnum": "120291908751", "version": 5, "shortcode": "MD_120291908751", "kimcode": "EAM_Dynamo__MD_120291908751_005", "path": "md/EAM_Dynamo__MD_120291908751_005", "approved": true, "_id": "EAM_Dynamo__MD_120291908751_005", "makeable": true, "driver": true, "contributor-id": "b645a915-d1fa-4155-a3da-65469f990011", "description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.", "developer": [ "0bd1b457-8e6a-46e9-8daf-b7388550ec15", "05936d64-2312-402a-9873-5b6799e9f6db", "7126cfb2-333b-4d07-b33e-a00a5523fb0e", "72b3a58d-370e-4c01-8316-e6d9de0eb361" ], "doi": "10.25950/68defa36", "domain": "openkim.org", "executables": [ "CreateDispatch.sh" ], "kim-api-version": "2.0", "maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011", "publication-year": "2018", "simulator-potential-compatibility": [ { "compatibility": "full", "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.", "simulator-potential": "eam", "simulator-name": "LAMMPS" }, { "compatibility": "full", "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.", "simulator-potential": "eam/alloy", "simulator-name": "LAMMPS" }, { "compatibility": "full", "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.", "simulator-potential": "eam/fs", "simulator-name": "LAMMPS" } ], "source-citations": [ { "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.", "doi": "10.1103/PhysRevB.33.7983", "issue": "12", "journal": "Phys. Rev. B", "pages": "7983--7991", "publisher": "American Physical Society", "recordkey": "MD_120291908751_005a", "recordtype": "article", "title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys", "volume": "33", "year": "1986" }, { "author": "S. Plimpton", "doi": "10.1006/jcph.1995.1039", "journal": "Journal of Computational Physics", "number": "1", "pages": "1--19", "recordkey": "MD_120291908751_005b", "recordtype": "article", "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics", "volume": "117", "year": "1995" } ], "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005", "created_on": "2025-05-14 19:26:52.321610" }, "content-origin": "http://www.ctcms.nist.gov/potentials/C.html", "contributor-id": "c3e36b7f-82b0-46cb-9af3-94f80655331e", "description": "Potential model for iron-carbon incorporation covalent bonding effects. At time of publication this was the only potential which binds properly to vacancies and NOT to interstitials. This gives it the right energetics in a dislocation core, and at a surface. Good clustering of C behavior and fct martensite. Solution energy -7.13eV, migration energy 0.89eV (i.e. diffuses more slowly than vacancies). Compatible with Ackland-Mendelev '04 iron.", "developer": [ "7ab02670-57c6-4d83-825d-119c29b4fe91", "c3e36b7f-82b0-46cb-9af3-94f80655331e" ], "disclaimer": "Does not describe cementite. Does not describe Carbon.", "doi": "10.25950/a38f2843", "domain": "openkim.org", "kim-api-version": "2.0", "maintainer-id": "c3e36b7f-82b0-46cb-9af3-94f80655331e", "model-driver": "EAM_Dynamo__MD_120291908751_005", "potential-type": "eam", "publication-year": "2018", "source-citations": [ { "author": "Hepburn, Derek J. and Ackland, Graeme J.", "doi": "10.1103/PhysRevB.78.165115", "issue": "16", "journal": "Physical Review B", "month": "Oct", "numpages": "6", "pages": "165115", "publisher": "American Physical Society", "recordkey": "MO_143977152728_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Metallic-covalent interatomic potential for carbon in iron", "volume": "78", "year": "2008" } ], "species": [ "Fe", "C" ], "title": "EAM potential (LAMMPS cubic hermite tabulation) for the FeC system developed by Ackland and Hepburn (2008) v005", "created_on": "2023-10-07 02:45:40.325935" }, "test": "EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003", "model": "EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005", "domain": "openkim.org", "disclaimer": "instance-id 1: The forces and stresses failed to converge to the requested tolerance\ninstance-id 2: The forces and stresses failed to converge to the requested tolerance\ninstance-id 3: The forces and stresses failed to converge to the requested tolerance\n", "test-result-id": "TE_468360230576_003-and-MO_143977152728_005-1753137218-tr", "created_on": "2025-07-21 23:13:35.185398", "dependencies": [] }, "created_on": "2025-07-21 23:13:35.185398", "inserted_on": "2025-07-21 23:21:42.076976", "latest": true } ] NOTE: The configuration you provided has a maximum force component 5.022825932015965 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. NOTE: The configuration you provided has a maximum stress component 0.41407603215735356 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Performing energy scan... Pressure: 0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:30 -86.500190 8.184757 LBFGSLineSearch: 1 01:55:30 -87.058244 3.544059 LBFGSLineSearch: 2 01:55:30 -87.344518 1.469352 LBFGSLineSearch: 3 01:55:30 -87.363692 2.606107 LBFGSLineSearch: 4 01:55:30 -87.471208 1.099705 LBFGSLineSearch: 5 01:55:31 -87.492408 1.372193 LBFGSLineSearch: 6 01:55:31 -87.515889 2.683943 LBFGSLineSearch: 7 01:55:31 -87.610349 1.922202 LBFGSLineSearch: 8 01:55:31 -87.672611 1.295041 LBFGSLineSearch: 9 01:55:31 -87.685167 0.365896 LBFGSLineSearch: 10 01:55:31 -87.691130 0.145775 LBFGSLineSearch: 11 01:55:31 -87.691432 0.060310 LBFGSLineSearch: 12 01:55:31 -87.691680 0.114642 LBFGSLineSearch: 13 01:55:32 -87.691942 0.037361 LBFGSLineSearch: 14 01:55:32 -87.691977 0.029607 LBFGSLineSearch: 15 01:55:32 -87.691983 0.008196 LBFGSLineSearch: 16 01:55:32 -87.691983 0.000066 LBFGSLineSearch: 17 01:55:32 -87.691983 0.000001 Minimization converged after 17 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:38 -87.630220 0.003089 LBFGSLineSearch: 1 01:55:38 -87.630221 0.003891 LBFGSLineSearch: 2 01:55:38 -87.630221 0.006456 LBFGSLineSearch: 3 01:55:38 -87.630222 0.003217 LBFGSLineSearch: 4 01:55:39 -87.630222 0.002740 LBFGSLineSearch: 5 01:55:39 -87.630222 0.000576 LBFGSLineSearch: 6 01:55:39 -87.630222 0.000041 LBFGSLineSearch: 7 01:55:39 -87.630222 0.000013 LBFGSLineSearch: 8 01:55:40 -87.630222 0.000008 Minimization converged after 8 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:45 -87.560900 0.003475 LBFGSLineSearch: 1 01:55:46 -87.560901 0.004395 LBFGSLineSearch: 2 01:55:46 -87.560901 0.007261 LBFGSLineSearch: 3 01:55:46 -87.560902 0.003554 LBFGSLineSearch: 4 01:55:46 -87.560902 0.002945 LBFGSLineSearch: 5 01:55:47 -87.560903 0.000643 LBFGSLineSearch: 6 01:55:47 -87.560903 0.000046 LBFGSLineSearch: 7 01:55:47 -87.560903 0.000015 LBFGSLineSearch: 8 01:55:47 -87.560903 0.000012 LBFGSLineSearch: 9 01:55:48 -87.560903 0.000032 LBFGSLineSearch: 10 01:55:48 -87.560903 0.000000 Minimization converged after 10 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:55:55 -87.483097 0.003890 LBFGSLineSearch: 1 01:55:55 -87.483098 0.004888 LBFGSLineSearch: 2 01:55:55 -87.483098 0.008123 LBFGSLineSearch: 3 01:55:55 -87.483100 0.004098 LBFGSLineSearch: 4 01:55:56 -87.483100 0.003523 LBFGSLineSearch: 5 01:55:56 -87.483100 0.000723 LBFGSLineSearch: 6 01:55:56 -87.483100 0.000050 LBFGSLineSearch: 7 01:55:56 -87.483100 0.000016 LBFGSLineSearch: 8 01:55:57 -87.483100 0.000011 LBFGSLineSearch: 9 01:55:57 -87.483100 0.000023 LBFGSLineSearch: 10 01:55:57 -87.483100 0.000000 Minimization converged after 10 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:03 -87.395773 0.004366 LBFGSLineSearch: 1 01:56:03 -87.395774 0.005485 LBFGSLineSearch: 2 01:56:04 -87.395774 0.009117 LBFGSLineSearch: 3 01:56:04 -87.395776 0.004614 LBFGSLineSearch: 4 01:56:05 -87.395776 0.003977 LBFGSLineSearch: 5 01:56:05 -87.395777 0.000807 LBFGSLineSearch: 6 01:56:05 -87.395777 0.000055 LBFGSLineSearch: 7 01:56:06 -87.395777 0.000018 LBFGSLineSearch: 8 01:56:06 -87.395777 0.000013 LBFGSLineSearch: 9 01:56:06 -87.395777 0.000039 LBFGSLineSearch: 10 01:56:06 -87.395777 0.000000 Minimization converged after 10 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:12 -87.297764 0.004901 LBFGSLineSearch: 1 01:56:12 -87.297765 0.006163 LBFGSLineSearch: 2 01:56:13 -87.297765 0.010241 LBFGSLineSearch: 3 01:56:13 -87.297768 0.005172 LBFGSLineSearch: 4 01:56:13 -87.297768 0.004504 LBFGSLineSearch: 5 01:56:14 -87.297769 0.000909 LBFGSLineSearch: 6 01:56:14 -87.297769 0.000061 LBFGSLineSearch: 7 01:56:14 -87.297769 0.000019 LBFGSLineSearch: 8 01:56:15 -87.297769 0.000015 LBFGSLineSearch: 9 01:56:15 -87.297769 0.000046 LBFGSLineSearch: 10 01:56:15 -87.297769 0.000000 Minimization converged after 10 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:22 -87.187764 0.005500 LBFGSLineSearch: 1 01:56:22 -87.187765 0.006920 LBFGSLineSearch: 2 01:56:22 -87.187766 0.011497 LBFGSLineSearch: 3 01:56:22 -87.187769 0.005825 LBFGSLineSearch: 4 01:56:23 -87.187770 0.005075 LBFGSLineSearch: 5 01:56:23 -87.187770 0.001021 LBFGSLineSearch: 6 01:56:23 -87.187771 0.000067 LBFGSLineSearch: 7 01:56:24 -87.187771 0.000021 LBFGSLineSearch: 8 01:56:24 -87.187771 0.000017 LBFGSLineSearch: 9 01:56:24 -87.187771 0.000044 LBFGSLineSearch: 10 01:56:24 -87.187771 0.000000 Minimization converged after 10 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:30 -87.064308 0.006173 LBFGSLineSearch: 1 01:56:30 -87.064309 0.007767 LBFGSLineSearch: 2 01:56:30 -87.064310 0.012902 LBFGSLineSearch: 3 01:56:31 -87.064315 0.006564 LBFGSLineSearch: 4 01:56:31 -87.064315 0.005705 LBFGSLineSearch: 5 01:56:32 -87.064316 0.001145 LBFGSLineSearch: 6 01:56:32 -87.064316 0.000074 LBFGSLineSearch: 7 01:56:32 -87.064316 0.000023 LBFGSLineSearch: 8 01:56:33 -87.064316 0.000020 LBFGSLineSearch: 9 01:56:33 -87.064316 0.000049 LBFGSLineSearch: 10 01:56:33 -87.064316 0.000000 Minimization converged after 10 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:39 -86.925752 0.006928 LBFGSLineSearch: 1 01:56:40 -86.925753 0.008716 LBFGSLineSearch: 2 01:56:40 -86.925754 0.014473 LBFGSLineSearch: 3 01:56:41 -86.925760 0.007422 LBFGSLineSearch: 4 01:56:41 -86.925760 0.006375 LBFGSLineSearch: 5 01:56:41 -86.925761 0.001276 LBFGSLineSearch: 6 01:56:42 -86.925762 0.000081 LBFGSLineSearch: 7 01:56:42 -86.925762 0.000025 LBFGSLineSearch: 8 01:56:42 -86.925762 0.000023 LBFGSLineSearch: 9 01:56:42 -86.925762 0.000058 LBFGSLineSearch: 10 01:56:43 -86.925762 0.000000 Minimization converged after 10 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:49 -86.770250 0.007776 LBFGSLineSearch: 1 01:56:49 -86.770252 0.009792 LBFGSLineSearch: 2 01:56:49 -86.770253 0.016260 LBFGSLineSearch: 3 01:56:49 -86.770260 0.008330 LBFGSLineSearch: 4 01:56:50 -86.770260 0.007288 LBFGSLineSearch: 5 01:56:50 -86.770262 0.001435 LBFGSLineSearch: 6 01:56:50 -86.770262 0.000088 LBFGSLineSearch: 7 01:56:50 -86.770262 0.000030 LBFGSLineSearch: 8 01:56:50 -86.770262 0.000027 LBFGSLineSearch: 9 01:56:50 -86.770262 0.000067 LBFGSLineSearch: 10 01:56:51 -86.770262 0.000000 Minimization converged after 10 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:56:57 -86.595734 0.008726 LBFGSLineSearch: 1 01:56:57 -86.595736 0.010995 LBFGSLineSearch: 2 01:56:58 -86.595738 0.018253 LBFGSLineSearch: 3 01:56:58 -86.595746 0.009401 LBFGSLineSearch: 4 01:56:58 -86.595747 0.008194 LBFGSLineSearch: 5 01:56:58 -86.595749 0.001605 LBFGSLineSearch: 6 01:56:58 -86.595749 0.000095 LBFGSLineSearch: 7 01:56:58 -86.595749 0.000034 LBFGSLineSearch: 8 01:56:58 -86.595749 0.000032 LBFGSLineSearch: 9 01:56:59 -86.595749 0.000094 LBFGSLineSearch: 10 01:56:59 -86.595749 0.000000 Minimization converged after 10 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:05 -86.399883 0.009793 LBFGSLineSearch: 1 01:57:05 -86.399885 0.012349 LBFGSLineSearch: 2 01:57:05 -86.399888 0.020491 LBFGSLineSearch: 3 01:57:06 -86.399898 0.010609 LBFGSLineSearch: 4 01:57:06 -86.399899 0.009194 LBFGSLineSearch: 5 01:57:06 -86.399901 0.001795 LBFGSLineSearch: 6 01:57:06 -86.399902 0.000103 LBFGSLineSearch: 7 01:57:07 -86.399902 0.000041 LBFGSLineSearch: 8 01:57:07 -86.399902 0.000039 LBFGSLineSearch: 9 01:57:07 -86.399902 0.000114 LBFGSLineSearch: 10 01:57:08 -86.399902 0.000000 Minimization converged after 10 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:14 -86.180092 0.010991 LBFGSLineSearch: 1 01:57:14 -86.180095 0.013868 LBFGSLineSearch: 2 01:57:14 -86.180098 0.023005 LBFGSLineSearch: 3 01:57:14 -86.180111 0.011983 LBFGSLineSearch: 4 01:57:15 -86.180112 0.010406 LBFGSLineSearch: 5 01:57:15 -86.180116 0.002010 LBFGSLineSearch: 6 01:57:15 -86.180116 0.000111 LBFGSLineSearch: 7 01:57:15 -86.180116 0.000049 LBFGSLineSearch: 8 01:57:16 -86.180116 0.000045 LBFGSLineSearch: 9 01:57:16 -86.180116 0.000119 LBFGSLineSearch: 10 01:57:16 -86.180116 0.000001 Minimization converged after 10 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:23 -85.933443 0.012334 LBFGSLineSearch: 1 01:57:23 -85.933447 0.015574 LBFGSLineSearch: 2 01:57:24 -85.933450 0.025830 LBFGSLineSearch: 3 01:57:24 -85.933467 0.013513 LBFGSLineSearch: 4 01:57:24 -85.933468 0.011809 LBFGSLineSearch: 5 01:57:24 -85.933472 0.002249 LBFGSLineSearch: 6 01:57:25 -85.933473 0.000118 LBFGSLineSearch: 7 01:57:25 -85.933473 0.000057 LBFGSLineSearch: 8 01:57:25 -85.933473 0.000053 LBFGSLineSearch: 9 01:57:25 -85.933473 0.000147 LBFGSLineSearch: 10 01:57:25 -85.933473 0.000001 Minimization converged after 10 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:32 -85.656659 0.013841 LBFGSLineSearch: 1 01:57:32 -85.656665 0.017492 LBFGSLineSearch: 2 01:57:32 -85.656669 0.029005 LBFGSLineSearch: 3 01:57:32 -85.656690 0.015271 LBFGSLineSearch: 4 01:57:33 -85.656691 0.013463 LBFGSLineSearch: 5 01:57:33 -85.656696 0.002516 LBFGSLineSearch: 6 01:57:33 -85.656698 0.000125 LBFGSLineSearch: 7 01:57:34 -85.656698 0.000069 LBFGSLineSearch: 8 01:57:34 -85.656698 0.000062 LBFGSLineSearch: 9 01:57:34 -85.656698 0.000180 LBFGSLineSearch: 10 01:57:34 -85.656698 0.000001 Minimization converged after 10 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:41 -85.346071 0.015531 LBFGSLineSearch: 1 01:57:41 -85.346077 0.019648 LBFGSLineSearch: 2 01:57:41 -85.346083 0.032562 LBFGSLineSearch: 3 01:57:41 -85.346109 0.017235 LBFGSLineSearch: 4 01:57:42 -85.346110 0.015290 LBFGSLineSearch: 5 01:57:42 -85.346117 0.002819 LBFGSLineSearch: 6 01:57:42 -85.346119 0.000132 LBFGSLineSearch: 7 01:57:43 -85.346119 0.000081 LBFGSLineSearch: 8 01:57:43 -85.346119 0.000074 LBFGSLineSearch: 9 01:57:43 -85.346119 0.000196 LBFGSLineSearch: 10 01:57:44 -85.346119 0.000001 Minimization converged after 10 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:49 -84.997559 0.017428 LBFGSLineSearch: 1 01:57:50 -84.997568 0.022072 LBFGSLineSearch: 2 01:57:50 -84.997575 0.036531 LBFGSLineSearch: 3 01:57:50 -84.997607 0.019623 LBFGSLineSearch: 4 01:57:50 -84.997609 0.016677 LBFGSLineSearch: 5 01:57:50 -84.997618 0.003124 LBFGSLineSearch: 6 01:57:51 -84.997620 0.000136 LBFGSLineSearch: 7 01:57:51 -84.997620 0.000096 LBFGSLineSearch: 8 01:57:51 -84.997620 0.000089 LBFGSLineSearch: 9 01:57:52 -84.997620 0.000230 LBFGSLineSearch: 10 01:57:52 -84.997620 0.000001 Minimization converged after 10 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:57:58 -84.606510 0.019555 LBFGSLineSearch: 1 01:57:58 -84.606520 0.024803 LBFGSLineSearch: 2 01:57:58 -84.606530 0.041021 LBFGSLineSearch: 3 01:57:58 -84.606569 0.022257 LBFGSLineSearch: 4 01:57:58 -84.606572 0.018826 LBFGSLineSearch: 5 01:57:58 -84.606583 0.003497 LBFGSLineSearch: 6 01:57:59 -84.606586 0.000140 LBFGSLineSearch: 7 01:57:59 -84.606586 0.000114 LBFGSLineSearch: 8 01:57:59 -84.606586 0.000105 LBFGSLineSearch: 9 01:57:59 -84.606586 0.000205 LBFGSLineSearch: 10 01:58:00 -84.606586 0.000001 Minimization converged after 10 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:06 -84.167750 0.021942 LBFGSLineSearch: 1 01:58:06 -84.167763 0.027869 LBFGSLineSearch: 2 01:58:07 -84.167774 0.046133 LBFGSLineSearch: 3 01:58:07 -84.167824 0.024921 LBFGSLineSearch: 4 01:58:07 -84.167827 0.023081 LBFGSLineSearch: 5 01:58:07 -84.167842 0.003949 LBFGSLineSearch: 6 01:58:07 -84.167844 0.000157 LBFGSLineSearch: 7 01:58:07 -84.167844 0.000133 LBFGSLineSearch: 8 01:58:08 -84.167844 0.000125 LBFGSLineSearch: 9 01:58:08 -84.167844 0.000218 LBFGSLineSearch: 10 01:58:08 -84.167844 0.000001 Minimization converged after 10 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:14 -83.675480 0.024618 LBFGSLineSearch: 1 01:58:14 -83.675496 0.031322 LBFGSLineSearch: 2 01:58:15 -83.675511 0.051783 LBFGSLineSearch: 3 01:58:15 -83.675572 0.028319 LBFGSLineSearch: 4 01:58:15 -83.675576 0.026096 LBFGSLineSearch: 5 01:58:15 -83.675595 0.004370 LBFGSLineSearch: 6 01:58:16 -83.675598 0.000187 LBFGSLineSearch: 7 01:58:16 -83.675598 0.000162 LBFGSLineSearch: 8 01:58:16 -83.675598 0.000178 LBFGSLineSearch: 9 01:58:16 -83.675598 0.000248 LBFGSLineSearch: 10 01:58:17 -83.675598 0.000004 Minimization converged after 10 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:22 -83.123204 0.027618 LBFGSLineSearch: 1 01:58:23 -83.123225 0.035130 LBFGSLineSearch: 2 01:58:23 -83.123243 0.058056 LBFGSLineSearch: 3 01:58:23 -83.123340 0.018395 LBFGSLineSearch: 4 01:58:23 -83.123341 0.009680 LBFGSLineSearch: 5 01:58:24 -83.123350 0.003929 LBFGSLineSearch: 6 01:58:24 -83.123353 0.000303 LBFGSLineSearch: 7 01:58:25 -83.123353 0.000177 LBFGSLineSearch: 8 01:58:25 -83.123353 0.000165 LBFGSLineSearch: 9 01:58:25 -83.123353 0.000100 LBFGSLineSearch: 10 01:58:25 -83.123353 0.000036 LBFGSLineSearch: 11 01:58:26 -83.123353 0.000003 Minimization converged after 11 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:32 -82.503644 0.030984 LBFGSLineSearch: 1 01:58:32 -82.503670 0.039513 LBFGSLineSearch: 2 01:58:33 -82.503693 0.065215 LBFGSLineSearch: 3 01:58:33 -82.503814 0.020514 LBFGSLineSearch: 4 01:58:33 -82.503816 0.010680 LBFGSLineSearch: 5 01:58:33 -82.503827 0.004391 LBFGSLineSearch: 6 01:58:33 -82.503830 0.000354 LBFGSLineSearch: 7 01:58:34 -82.503830 0.000234 LBFGSLineSearch: 8 01:58:34 -82.503830 0.000251 LBFGSLineSearch: 9 01:58:34 -82.503830 0.000053 LBFGSLineSearch: 10 01:58:35 -82.503830 0.000011 LBFGSLineSearch: 11 01:58:35 -82.503830 0.000000 Minimization converged after 11 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:41 -81.808647 0.034759 LBFGSLineSearch: 1 01:58:42 -81.808680 0.044449 LBFGSLineSearch: 2 01:58:42 -81.808709 0.073226 LBFGSLineSearch: 3 01:58:42 -81.808861 0.022969 LBFGSLineSearch: 4 01:58:42 -81.808862 0.011674 LBFGSLineSearch: 5 01:58:42 -81.808876 0.004930 LBFGSLineSearch: 6 01:58:43 -81.808880 0.000411 LBFGSLineSearch: 7 01:58:43 -81.808880 0.000334 LBFGSLineSearch: 8 01:58:43 -81.808880 0.000205 LBFGSLineSearch: 9 01:58:43 -81.808880 0.000011 LBFGSLineSearch: 10 01:58:43 -81.808880 0.000005 Minimization converged after 10 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:49 -81.029085 0.038987 LBFGSLineSearch: 1 01:58:49 -81.029126 0.049916 LBFGSLineSearch: 2 01:58:49 -81.029163 0.082136 LBFGSLineSearch: 3 01:58:50 -81.029352 0.025850 LBFGSLineSearch: 4 01:58:50 -81.029354 0.012693 LBFGSLineSearch: 5 01:58:50 -81.029371 0.005557 LBFGSLineSearch: 6 01:58:50 -81.029375 0.000481 LBFGSLineSearch: 7 01:58:51 -81.029375 0.000488 LBFGSLineSearch: 8 01:58:51 -81.029375 0.000185 LBFGSLineSearch: 9 01:58:51 -81.029375 0.000076 LBFGSLineSearch: 10 01:58:52 -81.029375 0.000005 Minimization converged after 10 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:58:58 -80.154737 0.043730 LBFGSLineSearch: 1 01:58:58 -80.154788 0.056151 LBFGSLineSearch: 2 01:58:59 -80.154835 0.092171 LBFGSLineSearch: 3 01:58:59 -80.155070 0.028711 LBFGSLineSearch: 4 01:58:59 -80.155073 0.013941 LBFGSLineSearch: 5 01:59:00 -80.155094 0.006189 LBFGSLineSearch: 6 01:59:00 -80.155100 0.000564 LBFGSLineSearch: 7 01:59:00 -80.155100 0.000944 LBFGSLineSearch: 8 01:59:01 -80.155100 0.000268 LBFGSLineSearch: 9 01:59:01 -80.155100 0.000278 LBFGSLineSearch: 10 01:59:01 -80.155100 0.000187 LBFGSLineSearch: 11 01:59:02 -80.155100 0.000015 LBFGSLineSearch: 12 01:59:02 -80.155100 0.000001 Minimization converged after 12 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:08 -79.174164 0.049046 LBFGSLineSearch: 1 01:59:08 -79.174229 0.063174 LBFGSLineSearch: 2 01:59:09 -79.174288 0.103548 LBFGSLineSearch: 3 01:59:09 -79.174581 0.032045 LBFGSLineSearch: 4 01:59:09 -79.174584 0.015210 LBFGSLineSearch: 5 01:59:10 -79.174610 0.006919 LBFGSLineSearch: 6 01:59:10 -79.174617 0.000663 LBFGSLineSearch: 7 01:59:10 -79.174617 0.000697 LBFGSLineSearch: 8 01:59:11 -79.174617 0.000378 LBFGSLineSearch: 9 01:59:11 -79.174617 0.000354 LBFGSLineSearch: 10 01:59:12 -79.174617 0.000148 LBFGSLineSearch: 11 01:59:12 -79.174617 0.000003 Minimization converged after 11 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:18 -78.074570 0.055004 LBFGSLineSearch: 1 01:59:19 -78.074651 0.071124 LBFGSLineSearch: 2 01:59:19 -78.074724 0.116410 LBFGSLineSearch: 3 01:59:19 -78.075090 0.035704 LBFGSLineSearch: 4 01:59:19 -78.075093 0.016465 LBFGSLineSearch: 5 01:59:19 -78.075125 0.007728 LBFGSLineSearch: 6 01:59:19 -78.075134 0.000780 LBFGSLineSearch: 7 01:59:19 -78.075134 0.000614 LBFGSLineSearch: 8 01:59:20 -78.075134 0.000458 LBFGSLineSearch: 9 01:59:20 -78.075134 0.000662 LBFGSLineSearch: 10 01:59:20 -78.075134 0.000020 LBFGSLineSearch: 11 01:59:20 -78.075134 0.000001 Minimization converged after 11 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:26 -76.841638 0.061674 LBFGSLineSearch: 1 01:59:26 -76.841740 0.078656 LBFGSLineSearch: 2 01:59:27 -76.841834 0.130542 LBFGSLineSearch: 3 01:59:27 -76.842288 0.035693 LBFGSLineSearch: 4 01:59:27 -76.842291 0.020956 LBFGSLineSearch: 5 01:59:27 -76.842333 0.007572 LBFGSLineSearch: 6 01:59:27 -76.842341 0.000904 LBFGSLineSearch: 7 01:59:28 -76.842341 0.000584 LBFGSLineSearch: 8 01:59:28 -76.842341 0.000524 LBFGSLineSearch: 9 01:59:28 -76.842341 0.000625 LBFGSLineSearch: 10 01:59:28 -76.842341 0.000255 LBFGSLineSearch: 11 01:59:28 -76.842341 0.000096 LBFGSLineSearch: 12 01:59:28 -76.842341 0.000000 Minimization converged after 12 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:34 -75.459365 0.069149 LBFGSLineSearch: 1 01:59:34 -75.459494 0.085839 LBFGSLineSearch: 2 01:59:35 -75.459617 0.146237 LBFGSLineSearch: 3 01:59:35 -75.460178 0.031805 LBFGSLineSearch: 4 01:59:35 -75.460182 0.033238 LBFGSLineSearch: 5 01:59:36 -75.460241 0.010738 LBFGSLineSearch: 6 01:59:36 -75.460242 0.001209 LBFGSLineSearch: 7 01:59:36 -75.460242 0.000656 LBFGSLineSearch: 8 01:59:36 -75.460242 0.000697 LBFGSLineSearch: 9 01:59:37 -75.460242 0.000980 LBFGSLineSearch: 10 01:59:37 -75.460242 0.000027 LBFGSLineSearch: 11 01:59:37 -75.460242 0.000000 Minimization converged after 11 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:43 -73.909869 0.077519 LBFGSLineSearch: 1 01:59:43 -73.910032 0.096563 LBFGSLineSearch: 2 01:59:43 -73.910187 0.160131 LBFGSLineSearch: 3 01:59:44 -73.910874 0.070923 LBFGSLineSearch: 4 01:59:44 -73.910887 0.022485 LBFGSLineSearch: 5 01:59:44 -73.910959 0.010692 LBFGSLineSearch: 6 01:59:44 -73.910961 0.001352 LBFGSLineSearch: 7 01:59:44 -73.910961 0.000869 LBFGSLineSearch: 8 01:59:44 -73.910961 0.000759 LBFGSLineSearch: 9 01:59:44 -73.910961 0.000781 LBFGSLineSearch: 10 01:59:44 -73.910962 0.000025 LBFGSLineSearch: 11 01:59:44 -73.910962 0.000000 Minimization converged after 11 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:50 -72.173173 0.086889 LBFGSLineSearch: 1 01:59:50 -72.173376 0.112068 LBFGSLineSearch: 2 01:59:51 -72.173568 0.185569 LBFGSLineSearch: 3 01:59:51 -72.174436 0.043030 LBFGSLineSearch: 4 01:59:51 -72.174443 0.029615 LBFGSLineSearch: 5 01:59:52 -72.174522 0.008936 LBFGSLineSearch: 6 01:59:52 -72.174531 0.001382 LBFGSLineSearch: 7 01:59:52 -72.174531 0.001168 LBFGSLineSearch: 8 01:59:52 -72.174531 0.000859 LBFGSLineSearch: 9 01:59:52 -72.174532 0.000924 LBFGSLineSearch: 10 01:59:53 -72.174532 0.000058 LBFGSLineSearch: 11 01:59:53 -72.174532 0.000005 Minimization converged after 11 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:59:59 -70.226974 0.097378 LBFGSLineSearch: 1 01:59:59 -70.227229 0.130159 LBFGSLineSearch: 2 01:59:59 -70.227462 0.217510 LBFGSLineSearch: 3 01:59:59 -70.228541 0.076113 LBFGSLineSearch: 4 02:00:00 -70.228556 0.028014 LBFGSLineSearch: 5 02:00:00 -70.228657 0.014886 LBFGSLineSearch: 6 02:00:00 -70.228663 0.001441 LBFGSLineSearch: 7 02:00:00 -70.228663 0.001346 LBFGSLineSearch: 8 02:00:01 -70.228663 0.001191 LBFGSLineSearch: 9 02:00:01 -70.228663 0.001111 LBFGSLineSearch: 10 02:00:01 -70.228664 0.000019 LBFGSLineSearch: 11 02:00:01 -70.228664 0.000000 Minimization converged after 11 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:07 -68.046389 0.109114 LBFGSLineSearch: 1 02:00:08 -68.046706 0.149512 LBFGSLineSearch: 2 02:00:08 -68.046992 0.244092 LBFGSLineSearch: 3 02:00:09 -68.048350 0.053789 LBFGSLineSearch: 4 02:00:09 -68.048360 0.031525 LBFGSLineSearch: 5 02:00:09 -68.048466 0.013580 LBFGSLineSearch: 6 02:00:09 -68.048488 0.002113 LBFGSLineSearch: 7 02:00:10 -68.048489 0.001660 LBFGSLineSearch: 8 02:00:10 -68.048489 0.001474 LBFGSLineSearch: 9 02:00:10 -68.048489 0.001279 LBFGSLineSearch: 10 02:00:11 -68.048489 0.000103 LBFGSLineSearch: 11 02:00:11 -68.048489 0.000001 Minimization converged after 11 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:17 -65.603672 0.122241 LBFGSLineSearch: 1 02:00:17 -65.604064 0.171894 LBFGSLineSearch: 2 02:00:17 -65.604415 0.271306 LBFGSLineSearch: 3 02:00:18 -65.606115 0.032967 LBFGSLineSearch: 4 02:00:18 -65.606164 0.124217 LBFGSLineSearch: 5 02:00:18 -65.606262 0.014377 LBFGSLineSearch: 6 02:00:18 -65.606277 0.003193 LBFGSLineSearch: 7 02:00:19 -65.606278 0.001888 LBFGSLineSearch: 8 02:00:19 -65.606278 0.001838 LBFGSLineSearch: 9 02:00:19 -65.606278 0.001604 LBFGSLineSearch: 10 02:00:20 -65.606279 0.000064 LBFGSLineSearch: 11 02:00:20 -65.606279 0.000000 Minimization converged after 11 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:26 -62.867901 0.136919 LBFGSLineSearch: 1 02:00:26 -62.868384 0.198262 LBFGSLineSearch: 2 02:00:27 -62.868814 0.300931 LBFGSLineSearch: 3 02:00:27 -62.870923 0.083840 LBFGSLineSearch: 4 02:00:27 -62.870942 0.039936 LBFGSLineSearch: 5 02:00:27 -62.871088 0.018902 LBFGSLineSearch: 6 02:00:28 -62.871131 0.004735 LBFGSLineSearch: 7 02:00:28 -62.871133 0.002109 LBFGSLineSearch: 8 02:00:28 -62.871133 0.002184 LBFGSLineSearch: 9 02:00:29 -62.871133 0.001909 LBFGSLineSearch: 10 02:00:29 -62.871134 0.001370 LBFGSLineSearch: 11 02:00:30 -62.871134 0.000976 LBFGSLineSearch: 12 02:00:30 -62.871134 0.000123 LBFGSLineSearch: 13 02:00:31 -62.871134 0.000003 Minimization converged after 13 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:37 -59.804649 0.153326 LBFGSLineSearch: 1 02:00:38 -59.805245 0.224754 LBFGSLineSearch: 2 02:00:38 -59.805716 0.285304 LBFGSLineSearch: 3 02:00:38 -61.778116 3.310090 LBFGSLineSearch: 4 02:00:39 -61.778326 3.337430 LBFGSLineSearch: 5 02:00:39 -61.874682 6.168572 LBFGSLineSearch: 6 02:00:39 -62.086341 0.759403 LBFGSLineSearch: 7 02:00:39 -62.094915 0.786766 LBFGSLineSearch: 8 02:00:40 -62.097548 0.300725 LBFGSLineSearch: 9 02:00:40 -62.098622 0.069443 LBFGSLineSearch: 10 02:00:40 -62.098825 0.081216 LBFGSLineSearch: 11 02:00:41 -62.099186 0.142367 LBFGSLineSearch: 12 02:00:41 -62.099538 0.104768 LBFGSLineSearch: 13 02:00:41 -62.099678 0.014035 LBFGSLineSearch: 14 02:00:42 -62.099697 0.010061 LBFGSLineSearch: 15 02:00:42 -62.099699 0.002163 LBFGSLineSearch: 16 02:00:42 -62.099699 0.000091 LBFGSLineSearch: 17 02:00:43 -62.099699 0.000009 Minimization converged after 17 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:48 -58.709551 0.169508 LBFGSLineSearch: 1 02:00:49 -58.710083 0.258932 LBFGSLineSearch: 2 02:00:49 -58.710475 0.388454 LBFGSLineSearch: 3 02:00:49 -58.711408 0.347630 LBFGSLineSearch: 4 02:00:49 -58.712016 0.378341 LBFGSLineSearch: 5 02:00:50 -58.712592 0.068442 LBFGSLineSearch: 6 02:00:50 -58.712753 0.016279 LBFGSLineSearch: 7 02:00:50 -58.712803 0.019236 LBFGSLineSearch: 8 02:00:50 -58.712831 0.019178 LBFGSLineSearch: 9 02:00:51 -58.712884 0.013682 LBFGSLineSearch: 10 02:00:51 -58.712933 0.012243 LBFGSLineSearch: 11 02:00:51 -58.712934 0.001392 LBFGSLineSearch: 12 02:00:52 -58.712934 0.000003 Minimization converged after 12 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:00:58 -54.915172 0.189889 LBFGSLineSearch: 1 02:00:58 -54.915857 0.288057 LBFGSLineSearch: 2 02:00:58 -54.916272 0.414002 LBFGSLineSearch: 3 02:00:58 -54.918016 0.309686 LBFGSLineSearch: 4 02:00:58 -54.918571 0.339301 LBFGSLineSearch: 5 02:00:58 -54.918904 0.126238 LBFGSLineSearch: 6 02:00:59 -54.919117 0.033189 LBFGSLineSearch: 7 02:00:59 -54.919166 0.025662 LBFGSLineSearch: 8 02:00:59 -54.919194 0.019163 LBFGSLineSearch: 9 02:00:59 -54.919236 0.022073 LBFGSLineSearch: 10 02:00:59 -54.919282 0.028992 LBFGSLineSearch: 11 02:00:59 -54.919288 0.006278 LBFGSLineSearch: 12 02:00:59 -54.919288 0.000427 LBFGSLineSearch: 13 02:00:59 -54.919288 0.000044 LBFGSLineSearch: 14 02:00:59 -54.919288 0.000001 Minimization converged after 14 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:06 -50.665636 0.212683 LBFGSLineSearch: 1 02:01:06 -50.666556 0.276902 LBFGSLineSearch: 2 02:01:06 -50.667040 0.400413 LBFGSLineSearch: 3 02:01:07 -50.669486 0.341726 LBFGSLineSearch: 4 02:01:07 -50.670350 0.076767 LBFGSLineSearch: 5 02:01:07 -50.670401 0.074905 LBFGSLineSearch: 6 02:01:07 -50.670511 0.103245 LBFGSLineSearch: 7 02:01:07 -50.670561 0.020620 LBFGSLineSearch: 8 02:01:07 -50.670584 0.034357 LBFGSLineSearch: 9 02:01:07 -50.670612 0.028243 LBFGSLineSearch: 10 02:01:07 -50.670661 0.014982 LBFGSLineSearch: 11 02:01:07 -50.670663 0.002281 LBFGSLineSearch: 12 02:01:08 -50.670663 0.000088 LBFGSLineSearch: 13 02:01:08 -50.670663 0.000010 Minimization converged after 13 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:15 -45.907340 0.238165 LBFGSLineSearch: 1 02:01:15 -45.908623 0.276607 LBFGSLineSearch: 2 02:01:15 -45.909415 0.425870 LBFGSLineSearch: 3 02:01:15 -45.911085 0.316179 LBFGSLineSearch: 4 02:01:16 -45.913256 0.137565 LBFGSLineSearch: 5 02:01:16 -45.913436 0.071027 LBFGSLineSearch: 6 02:01:16 -45.913556 0.057851 LBFGSLineSearch: 7 02:01:16 -45.913602 0.014259 LBFGSLineSearch: 8 02:01:17 -45.913627 0.021283 LBFGSLineSearch: 9 02:01:17 -45.913650 0.026479 LBFGSLineSearch: 10 02:01:17 -45.913700 0.021338 LBFGSLineSearch: 11 02:01:17 -45.913724 0.010089 LBFGSLineSearch: 12 02:01:17 -45.913726 0.002802 LBFGSLineSearch: 13 02:01:18 -45.913726 0.000266 LBFGSLineSearch: 14 02:01:18 -45.913726 0.000092 LBFGSLineSearch: 15 02:01:18 -45.913726 0.000028 LBFGSLineSearch: 16 02:01:18 -45.913726 0.000001 Minimization converged after 16 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:24 -40.581751 0.266599 LBFGSLineSearch: 1 02:01:25 -40.583505 0.307482 LBFGSLineSearch: 2 02:01:25 -40.585396 0.629268 LBFGSLineSearch: 3 02:01:25 -40.587627 0.259355 LBFGSLineSearch: 4 02:01:25 -40.589703 0.121078 LBFGSLineSearch: 5 02:01:26 -40.590083 0.042149 LBFGSLineSearch: 6 02:01:26 -40.590131 0.037737 LBFGSLineSearch: 7 02:01:26 -40.590158 0.021585 LBFGSLineSearch: 8 02:01:26 -40.590195 0.030728 LBFGSLineSearch: 9 02:01:27 -40.590250 0.018031 LBFGSLineSearch: 10 02:01:27 -40.590296 0.024467 LBFGSLineSearch: 11 02:01:27 -40.590306 0.006318 LBFGSLineSearch: 12 02:01:28 -40.590307 0.000830 LBFGSLineSearch: 13 02:01:28 -40.590307 0.000329 LBFGSLineSearch: 14 02:01:28 -40.590307 0.000014 LBFGSLineSearch: 15 02:01:29 -40.590307 0.000002 Minimization converged after 15 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:35 -34.624474 0.298292 LBFGSLineSearch: 1 02:01:35 -34.626765 0.384127 LBFGSLineSearch: 2 02:01:35 -34.630345 0.837249 LBFGSLineSearch: 3 02:01:36 -34.633384 0.217711 LBFGSLineSearch: 4 02:01:36 -34.634795 0.079987 LBFGSLineSearch: 5 02:01:36 -34.635020 0.030290 LBFGSLineSearch: 6 02:01:37 -34.635068 0.010122 LBFGSLineSearch: 7 02:01:37 -34.635081 0.012706 LBFGSLineSearch: 8 02:01:38 -34.635092 0.014654 LBFGSLineSearch: 9 02:01:38 -34.635114 0.010776 LBFGSLineSearch: 10 02:01:38 -34.635131 0.006839 LBFGSLineSearch: 11 02:01:38 -34.635134 0.002340 LBFGSLineSearch: 12 02:01:38 -34.635135 0.000546 LBFGSLineSearch: 13 02:01:38 -34.635135 0.000082 LBFGSLineSearch: 14 02:01:38 -34.635135 0.000005 Minimization converged after 14 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:45 -27.962814 0.333616 LBFGSLineSearch: 1 02:01:45 -27.965619 0.490374 LBFGSLineSearch: 2 02:01:45 -27.970441 1.059197 LBFGSLineSearch: 3 02:01:46 -27.974566 0.168820 LBFGSLineSearch: 4 02:01:46 -27.975834 0.091486 LBFGSLineSearch: 5 02:01:46 -27.976171 0.018791 LBFGSLineSearch: 6 02:01:46 -27.976202 0.009397 LBFGSLineSearch: 7 02:01:46 -27.976212 0.003718 LBFGSLineSearch: 8 02:01:47 -27.976213 0.002346 LBFGSLineSearch: 9 02:01:47 -27.976214 0.002813 LBFGSLineSearch: 10 02:01:47 -27.976215 0.002742 LBFGSLineSearch: 11 02:01:47 -27.976216 0.001211 LBFGSLineSearch: 12 02:01:47 -27.976216 0.000658 LBFGSLineSearch: 13 02:01:47 -27.976217 0.000188 LBFGSLineSearch: 14 02:01:48 -27.976217 0.000014 LBFGSLineSearch: 15 02:01:48 -27.976217 0.000001 Minimization converged after 15 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:01:54 -20.516787 0.372972 LBFGSLineSearch: 1 02:01:55 -20.520507 0.458679 LBFGSLineSearch: 2 02:01:55 -20.531060 0.199690 LBFGSLineSearch: 3 02:01:56 -20.531325 0.297246 LBFGSLineSearch: 4 02:01:56 -20.533364 0.061975 LBFGSLineSearch: 5 02:01:56 -20.533595 0.026819 LBFGSLineSearch: 6 02:01:56 -20.533673 0.011321 LBFGSLineSearch: 7 02:01:57 -20.533684 0.007109 LBFGSLineSearch: 8 02:01:57 -20.533690 0.007049 LBFGSLineSearch: 9 02:01:58 -20.533708 0.010803 LBFGSLineSearch: 10 02:01:58 -20.533711 0.004249 LBFGSLineSearch: 11 02:01:58 -20.533712 0.001023 LBFGSLineSearch: 12 02:01:58 -20.533712 0.000129 LBFGSLineSearch: 13 02:01:59 -20.533712 0.000022 LBFGSLineSearch: 14 02:01:59 -20.533712 0.000000 Minimization converged after 14 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:05 -12.199290 0.416721 LBFGSLineSearch: 1 02:02:06 -12.211447 0.676553 LBFGSLineSearch: 2 02:02:06 -12.222420 0.354128 LBFGSLineSearch: 3 02:02:06 -12.226068 0.352133 LBFGSLineSearch: 4 02:02:06 -12.233097 0.160429 LBFGSLineSearch: 5 02:02:07 -12.235874 0.071745 LBFGSLineSearch: 6 02:02:07 -12.236302 0.048371 LBFGSLineSearch: 7 02:02:07 -12.236442 0.017691 LBFGSLineSearch: 8 02:02:08 -12.236493 0.013521 LBFGSLineSearch: 9 02:02:08 -12.236503 0.011247 LBFGSLineSearch: 10 02:02:08 -12.236508 0.008044 LBFGSLineSearch: 11 02:02:08 -12.236514 0.011079 LBFGSLineSearch: 12 02:02:09 -12.236536 0.024006 LBFGSLineSearch: 13 02:02:09 -12.236540 0.003188 LBFGSLineSearch: 14 02:02:09 -12.236541 0.000195 LBFGSLineSearch: 15 02:02:09 -12.236541 0.000053 LBFGSLineSearch: 16 02:02:10 -12.236541 0.000002 Minimization converged after 16 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:16 -2.973806 0.463137 LBFGSLineSearch: 1 02:02:16 -2.999164 0.350320 LBFGSLineSearch: 2 02:02:16 -3.010354 0.614211 LBFGSLineSearch: 3 02:02:17 -3.033995 0.342552 LBFGSLineSearch: 4 02:02:17 -3.051630 0.497664 LBFGSLineSearch: 5 02:02:17 -3.055757 0.423332 LBFGSLineSearch: 6 02:02:17 -3.059879 0.270508 LBFGSLineSearch: 7 02:02:18 -3.071870 1.586143 LBFGSLineSearch: 8 02:02:19 -3.325952 11.405459 LBFGSLineSearch: 9 02:02:19 -3.328074 11.982207 LBFGSLineSearch: 10 02:02:19 -3.542809 7.891410 LBFGSLineSearch: 11 02:02:20 -4.030898 8.036623 LBFGSLineSearch: 12 02:02:20 -4.533953 6.762356 LBFGSLineSearch: 13 02:02:21 -6.098183 2.073379 LBFGSLineSearch: 14 02:02:21 -6.372483 2.580484 LBFGSLineSearch: 15 02:02:21 -6.510655 1.620329 LBFGSLineSearch: 16 02:02:21 -6.663381 2.715278 LBFGSLineSearch: 17 02:02:21 -6.762379 3.164339 LBFGSLineSearch: 18 02:02:22 -6.814287 2.448615 LBFGSLineSearch: 19 02:02:22 -6.889377 0.646945 LBFGSLineSearch: 20 02:02:22 -6.915799 0.391795 LBFGSLineSearch: 21 02:02:23 -6.925615 0.233355 LBFGSLineSearch: 22 02:02:23 -6.926293 0.120506 LBFGSLineSearch: 23 02:02:23 -6.926523 0.059526 LBFGSLineSearch: 24 02:02:23 -6.926571 0.044567 LBFGSLineSearch: 25 02:02:23 -6.926610 0.062321 LBFGSLineSearch: 26 02:02:24 -6.926701 0.030252 LBFGSLineSearch: 27 02:02:24 -6.926712 0.006517 LBFGSLineSearch: 28 02:02:24 -6.926713 0.000126 LBFGSLineSearch: 29 02:02:24 -6.926713 0.000013 LBFGSLineSearch: 30 02:02:25 -6.926713 0.000000 Minimization converged after 30 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:31 2.419159 0.467294 LBFGSLineSearch: 1 02:02:31 2.400978 0.770081 LBFGSLineSearch: 2 02:02:31 2.389430 0.192187 LBFGSLineSearch: 3 02:02:32 2.386461 0.161618 LBFGSLineSearch: 4 02:02:32 2.385772 0.205913 LBFGSLineSearch: 5 02:02:32 2.385210 0.087842 LBFGSLineSearch: 6 02:02:32 2.384469 0.085994 LBFGSLineSearch: 7 02:02:33 2.383164 0.098441 LBFGSLineSearch: 8 02:02:33 2.382574 0.026027 LBFGSLineSearch: 9 02:02:33 2.382471 0.003622 LBFGSLineSearch: 10 02:02:33 2.382470 0.001690 LBFGSLineSearch: 11 02:02:33 2.382470 0.000033 LBFGSLineSearch: 12 02:02:34 2.382470 0.000001 Minimization converged after 12 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:40 12.789809 0.520367 LBFGSLineSearch: 1 02:02:40 12.766794 0.595866 LBFGSLineSearch: 2 02:02:41 12.754063 0.194735 LBFGSLineSearch: 3 02:02:41 12.748435 0.205586 LBFGSLineSearch: 4 02:02:41 12.747631 0.200191 LBFGSLineSearch: 5 02:02:41 12.747120 0.129265 LBFGSLineSearch: 6 02:02:42 12.746413 0.106164 LBFGSLineSearch: 7 02:02:42 12.745089 0.095901 LBFGSLineSearch: 8 02:02:42 12.744222 0.032629 LBFGSLineSearch: 9 02:02:42 12.744200 0.004420 LBFGSLineSearch: 10 02:02:43 12.744198 0.002106 LBFGSLineSearch: 11 02:02:43 12.744198 0.000687 LBFGSLineSearch: 12 02:02:43 12.744198 0.000025 LBFGSLineSearch: 13 02:02:44 12.744198 0.000000 Minimization converged after 13 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:49 24.324618 0.579021 LBFGSLineSearch: 1 02:02:50 24.286015 0.398198 LBFGSLineSearch: 2 02:02:50 24.277049 0.172199 LBFGSLineSearch: 3 02:02:50 24.274890 0.280546 LBFGSLineSearch: 4 02:02:50 24.274510 0.177637 LBFGSLineSearch: 5 02:02:51 24.273879 0.136670 LBFGSLineSearch: 6 02:02:51 24.273226 0.116967 LBFGSLineSearch: 7 02:02:51 24.271846 0.147007 LBFGSLineSearch: 8 02:02:51 24.270952 0.068078 LBFGSLineSearch: 9 02:02:52 24.270905 0.012623 LBFGSLineSearch: 10 02:02:52 24.270903 0.001985 LBFGSLineSearch: 11 02:02:52 24.270902 0.000660 LBFGSLineSearch: 12 02:02:52 24.270902 0.000073 LBFGSLineSearch: 13 02:02:53 24.270902 0.000004 Minimization converged after 13 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:02:59 37.150890 0.643999 LBFGSLineSearch: 1 02:02:59 37.097996 0.211038 LBFGSLineSearch: 2 02:02:59 37.090967 0.110410 LBFGSLineSearch: 3 02:02:59 37.090248 0.120221 LBFGSLineSearch: 4 02:02:59 37.089608 0.081431 LBFGSLineSearch: 5 02:03:00 37.089362 0.073384 LBFGSLineSearch: 6 02:03:00 37.088619 0.060068 LBFGSLineSearch: 7 02:03:00 37.087977 0.028155 LBFGSLineSearch: 8 02:03:00 37.087926 0.006757 LBFGSLineSearch: 9 02:03:01 37.087918 0.001166 LBFGSLineSearch: 10 02:03:01 37.087918 0.000493 LBFGSLineSearch: 11 02:03:01 37.087918 0.000113 LBFGSLineSearch: 12 02:03:01 37.087918 0.000001 Minimization converged after 12 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:07 51.402151 0.715712 LBFGSLineSearch: 1 02:03:08 51.334217 0.202754 LBFGSLineSearch: 2 02:03:08 51.325734 0.266208 LBFGSLineSearch: 3 02:03:08 51.323572 0.101394 LBFGSLineSearch: 4 02:03:08 51.322741 0.065148 LBFGSLineSearch: 5 02:03:09 51.322621 0.039239 LBFGSLineSearch: 6 02:03:09 51.322500 0.038147 LBFGSLineSearch: 7 02:03:09 51.322148 0.024167 LBFGSLineSearch: 8 02:03:09 51.322082 0.013279 LBFGSLineSearch: 9 02:03:09 51.322061 0.001772 LBFGSLineSearch: 10 02:03:10 51.322060 0.000369 LBFGSLineSearch: 11 02:03:10 51.322060 0.000058 LBFGSLineSearch: 12 02:03:10 51.322060 0.000006 Minimization converged after 12 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:16 67.211774 0.794486 LBFGSLineSearch: 1 02:03:16 67.130674 0.236496 LBFGSLineSearch: 2 02:03:16 67.121521 0.314231 LBFGSLineSearch: 3 02:03:17 67.118627 0.109533 LBFGSLineSearch: 4 02:03:17 67.117570 0.068079 LBFGSLineSearch: 5 02:03:17 67.117447 0.038668 LBFGSLineSearch: 6 02:03:17 67.117361 0.036598 LBFGSLineSearch: 7 02:03:18 67.117188 0.043717 LBFGSLineSearch: 8 02:03:18 67.116906 0.016664 LBFGSLineSearch: 9 02:03:18 67.116880 0.007298 LBFGSLineSearch: 10 02:03:18 67.116873 0.000387 LBFGSLineSearch: 11 02:03:18 67.116873 0.000077 LBFGSLineSearch: 12 02:03:19 67.116873 0.000001 Minimization converged after 12 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:25 84.740817 0.881197 LBFGSLineSearch: 1 02:03:25 84.643311 0.273711 LBFGSLineSearch: 2 02:03:25 84.632019 0.328932 LBFGSLineSearch: 3 02:03:26 84.628532 0.125990 LBFGSLineSearch: 4 02:03:26 84.626930 0.077292 LBFGSLineSearch: 5 02:03:26 84.626739 0.051394 LBFGSLineSearch: 6 02:03:26 84.626643 0.038387 LBFGSLineSearch: 7 02:03:27 84.626463 0.030556 LBFGSLineSearch: 8 02:03:27 84.626182 0.031359 LBFGSLineSearch: 9 02:03:27 84.626008 0.014188 LBFGSLineSearch: 10 02:03:27 84.625994 0.003371 LBFGSLineSearch: 11 02:03:28 84.625992 0.000793 LBFGSLineSearch: 12 02:03:28 84.625992 0.000083 LBFGSLineSearch: 13 02:03:28 84.625992 0.000010 Minimization converged after 13 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:34 104.152139 0.976313 LBFGSLineSearch: 1 02:03:35 103.404843 10.087230 LBFGSLineSearch: 2 02:03:35 103.355196 9.253670 LBFGSLineSearch: 3 02:03:35 102.418515 2.349043 LBFGSLineSearch: 4 02:03:36 102.037349 1.877142 LBFGSLineSearch: 5 02:03:36 102.011574 0.369643 LBFGSLineSearch: 6 02:03:36 102.007110 0.312791 LBFGSLineSearch: 7 02:03:37 102.003060 0.237608 LBFGSLineSearch: 8 02:03:37 101.999295 0.203052 LBFGSLineSearch: 9 02:03:37 101.992975 0.343543 LBFGSLineSearch: 10 02:03:37 101.983807 0.101283 LBFGSLineSearch: 11 02:03:38 101.982697 0.054483 LBFGSLineSearch: 12 02:03:38 101.982260 0.022888 LBFGSLineSearch: 13 02:03:38 101.982189 0.013658 LBFGSLineSearch: 14 02:03:38 101.982183 0.002815 LBFGSLineSearch: 15 02:03:39 101.982183 0.000193 LBFGSLineSearch: 16 02:03:39 101.982183 0.000007 Minimization converged after 16 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:45 123.437465 1.072765 LBFGSLineSearch: 1 02:03:45 123.378602 1.532330 LBFGSLineSearch: 2 02:03:45 123.328624 0.360675 LBFGSLineSearch: 3 02:03:45 123.317280 0.553687 LBFGSLineSearch: 4 02:03:46 123.309133 0.200040 LBFGSLineSearch: 5 02:03:46 123.307468 0.053361 LBFGSLineSearch: 6 02:03:46 123.307243 0.021340 LBFGSLineSearch: 7 02:03:46 123.307239 0.006047 LBFGSLineSearch: 8 02:03:47 123.307237 0.005834 LBFGSLineSearch: 9 02:03:47 123.307235 0.007440 LBFGSLineSearch: 10 02:03:47 123.307228 0.004484 LBFGSLineSearch: 11 02:03:48 123.307227 0.002084 LBFGSLineSearch: 12 02:03:48 123.307227 0.000305 LBFGSLineSearch: 13 02:03:48 123.307227 0.000002 Minimization converged after 13 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:03:54 147.110113 1.190144 LBFGSLineSearch: 1 02:03:55 147.008019 0.591469 LBFGSLineSearch: 2 02:03:55 146.995792 0.248519 LBFGSLineSearch: 3 02:03:55 146.989898 0.269565 LBFGSLineSearch: 4 02:03:55 146.987994 0.269727 LBFGSLineSearch: 5 02:03:56 146.987002 0.122520 LBFGSLineSearch: 6 02:03:56 146.986526 0.031184 LBFGSLineSearch: 7 02:03:56 146.986477 0.027166 LBFGSLineSearch: 8 02:03:57 146.986464 0.013611 LBFGSLineSearch: 9 02:03:57 146.986456 0.010833 LBFGSLineSearch: 10 02:03:58 146.986450 0.014725 LBFGSLineSearch: 11 02:03:58 146.986418 0.004811 LBFGSLineSearch: 12 02:03:58 146.986417 0.000489 LBFGSLineSearch: 13 02:03:59 146.986417 0.000136 LBFGSLineSearch: 14 02:03:59 146.986417 0.000021 LBFGSLineSearch: 15 02:04:00 146.986417 0.000001 Minimization converged after 15 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:06 173.431380 1.322248 LBFGSLineSearch: 1 02:04:06 173.263077 0.793527 LBFGSLineSearch: 2 02:04:07 173.238841 0.731172 LBFGSLineSearch: 3 02:04:07 173.230872 0.356100 LBFGSLineSearch: 4 02:04:07 173.224562 0.157093 LBFGSLineSearch: 5 02:04:08 173.223334 0.087826 LBFGSLineSearch: 6 02:04:08 173.222780 0.108872 LBFGSLineSearch: 7 02:04:08 173.222424 0.094421 LBFGSLineSearch: 8 02:04:09 173.221556 0.130144 LBFGSLineSearch: 9 02:04:10 173.219110 0.006176 LBFGSLineSearch: 10 02:04:10 173.219103 0.000577 LBFGSLineSearch: 11 02:04:10 173.219103 0.000025 LBFGSLineSearch: 12 02:04:10 173.219103 0.000001 Minimization converged after 12 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:16 202.420780 1.460084 LBFGSLineSearch: 1 02:04:16 202.225455 1.031161 LBFGSLineSearch: 2 02:04:17 202.187260 0.732250 LBFGSLineSearch: 3 02:04:17 202.179835 0.334352 LBFGSLineSearch: 4 02:04:18 202.174728 0.130722 LBFGSLineSearch: 5 02:04:18 202.173896 0.134045 LBFGSLineSearch: 6 02:04:18 202.173411 0.148473 LBFGSLineSearch: 7 02:04:19 202.171747 0.134880 LBFGSLineSearch: 8 02:04:19 202.165997 0.084179 LBFGSLineSearch: 9 02:04:19 202.165389 0.013032 LBFGSLineSearch: 10 02:04:19 202.165320 0.004722 LBFGSLineSearch: 11 02:04:20 202.165318 0.000465 LBFGSLineSearch: 12 02:04:20 202.165318 0.000109 LBFGSLineSearch: 13 02:04:20 202.165318 0.000001 Minimization converged after 13 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:26 234.367745 1.610121 LBFGSLineSearch: 1 02:04:27 234.143922 1.292613 LBFGSLineSearch: 2 02:04:27 234.100777 0.746239 LBFGSLineSearch: 3 02:04:27 234.095077 0.405884 LBFGSLineSearch: 4 02:04:27 234.091155 0.261877 LBFGSLineSearch: 5 02:04:28 234.089575 0.190038 LBFGSLineSearch: 6 02:04:28 234.087703 0.242382 LBFGSLineSearch: 7 02:04:28 234.082549 0.269935 LBFGSLineSearch: 8 02:04:28 234.056517 0.240667 LBFGSLineSearch: 9 02:04:29 232.951397 6.902907 LBFGSLineSearch: 10 02:04:29 232.948244 7.066879 LBFGSLineSearch: 11 02:04:30 232.140262 6.430277 LBFGSLineSearch: 12 02:04:30 231.224407 5.021339 LBFGSLineSearch: 13 02:04:30 230.984487 1.158264 LBFGSLineSearch: 14 02:04:31 230.957321 0.800415 LBFGSLineSearch: 15 02:04:31 230.952031 0.109841 LBFGSLineSearch: 16 02:04:31 230.951636 0.038530 LBFGSLineSearch: 17 02:04:32 230.951575 0.014974 LBFGSLineSearch: 18 02:04:32 230.951570 0.002921 LBFGSLineSearch: 19 02:04:32 230.951570 0.000532 LBFGSLineSearch: 20 02:04:32 230.951570 0.000305 LBFGSLineSearch: 21 02:04:32 230.951570 0.000029 LBFGSLineSearch: 22 02:04:33 230.951570 0.000001 Minimization converged after 22 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:39 265.396981 1.722270 LBFGSLineSearch: 1 02:04:40 265.213976 0.836968 LBFGSLineSearch: 2 02:04:40 265.209132 0.236053 LBFGSLineSearch: 3 02:04:40 265.207083 0.143767 LBFGSLineSearch: 4 02:04:41 265.206826 0.141820 LBFGSLineSearch: 5 02:04:41 265.206022 0.126763 LBFGSLineSearch: 6 02:04:41 265.204537 0.100547 LBFGSLineSearch: 7 02:04:41 265.203896 0.101175 LBFGSLineSearch: 8 02:04:41 265.203700 0.035469 LBFGSLineSearch: 9 02:04:41 265.203689 0.008705 LBFGSLineSearch: 10 02:04:41 265.203687 0.000099 LBFGSLineSearch: 11 02:04:41 265.203687 0.000002 Minimization converged after 11 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:47 303.439244 1.911778 LBFGSLineSearch: 1 02:04:47 303.229640 1.033744 LBFGSLineSearch: 2 02:04:48 303.223397 0.350659 LBFGSLineSearch: 3 02:04:48 303.220110 0.181285 LBFGSLineSearch: 4 02:04:48 303.219810 0.178238 LBFGSLineSearch: 5 02:04:49 303.218773 0.118605 LBFGSLineSearch: 6 02:04:49 303.216055 0.144871 LBFGSLineSearch: 7 02:04:49 303.215012 0.073277 LBFGSLineSearch: 8 02:04:49 303.214777 0.032612 LBFGSLineSearch: 9 02:04:50 303.214723 0.008298 LBFGSLineSearch: 10 02:04:50 303.214721 0.000807 LBFGSLineSearch: 11 02:04:50 303.214721 0.000042 LBFGSLineSearch: 12 02:04:51 303.214721 0.000001 Minimization converged after 12 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:04:56 345.634327 2.120980 LBFGSLineSearch: 1 02:04:57 345.389860 1.179637 LBFGSLineSearch: 2 02:04:57 345.382121 0.446795 LBFGSLineSearch: 3 02:04:57 345.377459 0.221425 LBFGSLineSearch: 4 02:04:57 345.377011 0.225872 LBFGSLineSearch: 5 02:04:58 345.375605 0.160013 LBFGSLineSearch: 6 02:04:58 345.370807 0.199207 LBFGSLineSearch: 7 02:04:58 345.369021 0.094003 LBFGSLineSearch: 8 02:04:58 345.368735 0.044720 LBFGSLineSearch: 9 02:04:58 345.368628 0.008408 LBFGSLineSearch: 10 02:04:59 345.368626 0.000986 LBFGSLineSearch: 11 02:04:59 345.368626 0.000022 LBFGSLineSearch: 12 02:04:59 345.368626 0.000001 Minimization converged after 12 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:06 392.391900 2.351164 Failed to get energy or crystal structure at pressure 645.0795775461748 GPa. Exception: KimpyError('Calling kimpy function "compute" failed:\n the model does not provide an Extension routine! or\nthe model\'s Extension routine returns error!') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:07 -87.007217 8.184757 LBFGSLineSearch: 1 02:05:07 -87.564192 3.526963 LBFGSLineSearch: 2 02:05:07 -87.850545 1.455677 LBFGSLineSearch: 3 02:05:08 -87.869460 2.621640 LBFGSLineSearch: 4 02:05:08 -87.976791 1.079782 LBFGSLineSearch: 5 02:05:08 -88.016282 2.529028 LBFGSLineSearch: 6 02:05:08 -88.128736 0.785685 LBFGSLineSearch: 7 02:05:08 -88.142743 1.376397 LBFGSLineSearch: 8 02:05:09 -88.177925 0.874388 LBFGSLineSearch: 9 02:05:09 -88.193142 0.155622 LBFGSLineSearch: 10 02:05:09 -88.195727 0.056142 LBFGSLineSearch: 11 02:05:09 -88.196181 0.046766 LBFGSLineSearch: 12 02:05:10 -88.196277 0.039610 LBFGSLineSearch: 13 02:05:10 -88.196419 0.038170 LBFGSLineSearch: 14 02:05:10 -88.196442 0.008256 LBFGSLineSearch: 15 02:05:11 -88.196453 0.007377 LBFGSLineSearch: 16 02:05:11 -88.196455 0.003611 LBFGSLineSearch: 17 02:05:11 -88.196455 0.001429 LBFGSLineSearch: 18 02:05:12 -88.196455 0.000056 LBFGSLineSearch: 19 02:05:12 -88.196455 0.000002 Minimization converged after 19 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:18 -88.701057 0.025231 LBFGSLineSearch: 1 02:05:18 -88.701075 0.031584 LBFGSLineSearch: 2 02:05:19 -88.701090 0.052325 LBFGSLineSearch: 3 02:05:19 -88.701164 0.026145 LBFGSLineSearch: 4 02:05:19 -88.701167 0.021616 LBFGSLineSearch: 5 02:05:19 -88.701184 0.004664 LBFGSLineSearch: 6 02:05:20 -88.701188 0.000370 LBFGSLineSearch: 7 02:05:20 -88.701188 0.000132 LBFGSLineSearch: 8 02:05:21 -88.701188 0.000037 LBFGSLineSearch: 9 02:05:21 -88.701188 0.000138 LBFGSLineSearch: 10 02:05:21 -88.701188 0.000001 Minimization converged after 10 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:27 -89.206053 0.025243 LBFGSLineSearch: 1 02:05:28 -89.206070 0.031543 LBFGSLineSearch: 2 02:05:28 -89.206085 0.052279 LBFGSLineSearch: 3 02:05:28 -89.206160 0.025790 LBFGSLineSearch: 4 02:05:29 -89.206163 0.021063 LBFGSLineSearch: 5 02:05:29 -89.206180 0.004655 LBFGSLineSearch: 6 02:05:30 -89.206184 0.000408 LBFGSLineSearch: 7 02:05:30 -89.206184 0.000146 LBFGSLineSearch: 8 02:05:30 -89.206184 0.000024 LBFGSLineSearch: 9 02:05:31 -89.206184 0.000024 LBFGSLineSearch: 10 02:05:31 -89.206184 0.000001 Minimization converged after 10 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:37 -89.711313 0.025256 LBFGSLineSearch: 1 02:05:37 -89.711330 0.031500 LBFGSLineSearch: 2 02:05:37 -89.711345 0.052289 LBFGSLineSearch: 3 02:05:37 -89.711422 0.025428 LBFGSLineSearch: 4 02:05:37 -89.711424 0.020899 LBFGSLineSearch: 5 02:05:38 -89.711441 0.004715 LBFGSLineSearch: 6 02:05:38 -89.711445 0.000446 LBFGSLineSearch: 7 02:05:38 -89.711445 0.000161 LBFGSLineSearch: 8 02:05:38 -89.711445 0.000025 LBFGSLineSearch: 9 02:05:39 -89.711445 0.000002 Minimization converged after 9 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:45 -90.216840 0.025271 LBFGSLineSearch: 1 02:05:45 -90.216857 0.031477 LBFGSLineSearch: 2 02:05:45 -90.216872 0.052335 LBFGSLineSearch: 3 02:05:45 -90.216950 0.024947 LBFGSLineSearch: 4 02:05:45 -90.216952 0.020868 LBFGSLineSearch: 5 02:05:46 -90.216969 0.004790 LBFGSLineSearch: 6 02:05:46 -90.216973 0.000486 LBFGSLineSearch: 7 02:05:46 -90.216973 0.000176 LBFGSLineSearch: 8 02:05:46 -90.216973 0.000023 LBFGSLineSearch: 9 02:05:46 -90.216973 0.000026 LBFGSLineSearch: 10 02:05:46 -90.216973 0.000002 Minimization converged after 10 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:05:52 -90.722635 0.025283 LBFGSLineSearch: 1 02:05:52 -90.722653 0.031408 LBFGSLineSearch: 2 02:05:53 -90.722668 0.052329 LBFGSLineSearch: 3 02:05:53 -90.722747 0.024628 LBFGSLineSearch: 4 02:05:53 -90.722749 0.020607 LBFGSLineSearch: 5 02:05:53 -90.722766 0.004870 LBFGSLineSearch: 6 02:05:54 -90.722770 0.000526 LBFGSLineSearch: 7 02:05:54 -90.722770 0.000328 LBFGSLineSearch: 8 02:05:54 -90.722770 0.000078 LBFGSLineSearch: 9 02:05:55 -90.722770 0.000038 LBFGSLineSearch: 10 02:05:55 -90.722770 0.000002 Minimization converged after 10 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:01 -91.228702 0.025295 LBFGSLineSearch: 1 02:06:01 -91.228720 0.031389 LBFGSLineSearch: 2 02:06:01 -91.228735 0.052375 LBFGSLineSearch: 3 02:06:01 -91.228815 0.024185 LBFGSLineSearch: 4 02:06:01 -91.228818 0.020493 LBFGSLineSearch: 5 02:06:02 -91.228834 0.004988 LBFGSLineSearch: 6 02:06:02 -91.228838 0.000569 LBFGSLineSearch: 7 02:06:02 -91.228838 0.000293 LBFGSLineSearch: 8 02:06:03 -91.228838 0.000075 LBFGSLineSearch: 9 02:06:03 -91.228838 0.000057 LBFGSLineSearch: 10 02:06:03 -91.228838 0.000002 Minimization converged after 10 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:10 -91.735042 0.025310 LBFGSLineSearch: 1 02:06:10 -91.735060 0.031415 LBFGSLineSearch: 2 02:06:10 -91.735075 0.052420 LBFGSLineSearch: 3 02:06:10 -91.735157 0.023684 LBFGSLineSearch: 4 02:06:10 -91.735159 0.019792 LBFGSLineSearch: 5 02:06:11 -91.735175 0.005111 LBFGSLineSearch: 6 02:06:11 -91.735179 0.000612 LBFGSLineSearch: 7 02:06:11 -91.735179 0.000263 LBFGSLineSearch: 8 02:06:11 -91.735179 0.000102 LBFGSLineSearch: 9 02:06:12 -91.735179 0.000075 LBFGSLineSearch: 10 02:06:12 -91.735179 0.000019 LBFGSLineSearch: 11 02:06:12 -91.735179 0.000000 Minimization converged after 11 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:19 -92.241658 0.025324 LBFGSLineSearch: 1 02:06:19 -92.241675 0.031422 LBFGSLineSearch: 2 02:06:19 -92.241691 0.052414 LBFGSLineSearch: 3 02:06:20 -92.241773 0.023218 LBFGSLineSearch: 4 02:06:20 -92.241776 0.019174 LBFGSLineSearch: 5 02:06:20 -92.241791 0.005223 LBFGSLineSearch: 6 02:06:20 -92.241796 0.000657 LBFGSLineSearch: 7 02:06:21 -92.241796 0.000245 LBFGSLineSearch: 8 02:06:21 -92.241796 0.000105 LBFGSLineSearch: 9 02:06:21 -92.241796 0.000153 LBFGSLineSearch: 10 02:06:21 -92.241796 0.000030 LBFGSLineSearch: 11 02:06:21 -92.241796 0.000000 Minimization converged after 11 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:27 -92.748551 0.025338 LBFGSLineSearch: 1 02:06:27 -92.748568 0.031393 LBFGSLineSearch: 2 02:06:28 -92.748584 0.052402 LBFGSLineSearch: 3 02:06:28 -92.748668 0.022864 LBFGSLineSearch: 4 02:06:28 -92.748670 0.018913 LBFGSLineSearch: 5 02:06:29 -92.748685 0.005348 LBFGSLineSearch: 6 02:06:29 -92.748690 0.000704 LBFGSLineSearch: 7 02:06:29 -92.748690 0.000239 LBFGSLineSearch: 8 02:06:29 -92.748690 0.000092 LBFGSLineSearch: 9 02:06:29 -92.748690 0.000130 LBFGSLineSearch: 10 02:06:30 -92.748690 0.000025 LBFGSLineSearch: 11 02:06:30 -92.748690 0.000000 Minimization converged after 11 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:36 -93.255724 0.025352 LBFGSLineSearch: 1 02:06:36 -93.255741 0.031365 LBFGSLineSearch: 2 02:06:36 -93.255757 0.052385 LBFGSLineSearch: 3 02:06:37 -93.255842 0.022421 LBFGSLineSearch: 4 02:06:37 -93.255844 0.018745 LBFGSLineSearch: 5 02:06:37 -93.255856 0.012385 LBFGSLineSearch: 6 02:06:37 -93.255863 0.002667 LBFGSLineSearch: 7 02:06:38 -93.255864 0.000945 LBFGSLineSearch: 8 02:06:38 -93.255864 0.000368 LBFGSLineSearch: 9 02:06:38 -93.255864 0.000165 LBFGSLineSearch: 10 02:06:39 -93.255864 0.000118 LBFGSLineSearch: 11 02:06:39 -93.255864 0.000197 LBFGSLineSearch: 12 02:06:39 -93.255864 0.000041 LBFGSLineSearch: 13 02:06:39 -93.255864 0.000005 Minimization converged after 13 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:45 -93.763179 0.025369 LBFGSLineSearch: 1 02:06:46 -93.763197 0.031418 LBFGSLineSearch: 2 02:06:46 -93.763212 0.052455 LBFGSLineSearch: 3 02:06:46 -93.763298 0.021860 LBFGSLineSearch: 4 02:06:47 -93.763300 0.018594 LBFGSLineSearch: 5 02:06:47 -93.763313 0.011828 LBFGSLineSearch: 6 02:06:47 -93.763319 0.002770 LBFGSLineSearch: 7 02:06:47 -93.763320 0.000852 LBFGSLineSearch: 8 02:06:47 -93.763321 0.000387 LBFGSLineSearch: 9 02:06:48 -93.763321 0.000303 LBFGSLineSearch: 10 02:06:48 -93.763321 0.000166 LBFGSLineSearch: 11 02:06:48 -93.763321 0.000158 LBFGSLineSearch: 12 02:06:48 -93.763321 0.000084 LBFGSLineSearch: 13 02:06:48 -93.763321 0.000016 LBFGSLineSearch: 14 02:06:49 -93.763321 0.000001 Minimization converged after 14 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:06:55 -94.270919 0.025380 LBFGSLineSearch: 1 02:06:55 -94.270937 0.031320 LBFGSLineSearch: 2 02:06:56 -94.270952 0.052359 LBFGSLineSearch: 3 02:06:56 -94.271040 0.021576 LBFGSLineSearch: 4 02:06:57 -94.271042 0.018417 LBFGSLineSearch: 5 02:06:57 -94.271055 0.011171 LBFGSLineSearch: 6 02:06:57 -94.271061 0.002882 LBFGSLineSearch: 7 02:06:57 -94.271062 0.000747 LBFGSLineSearch: 8 02:06:58 -94.271062 0.000407 LBFGSLineSearch: 9 02:06:58 -94.271062 0.000290 LBFGSLineSearch: 10 02:06:58 -94.271062 0.000205 LBFGSLineSearch: 11 02:06:58 -94.271062 0.000179 LBFGSLineSearch: 12 02:06:59 -94.271062 0.000101 LBFGSLineSearch: 13 02:06:59 -94.271062 0.000028 LBFGSLineSearch: 14 02:06:59 -94.271062 0.000004 Minimization converged after 14 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:06 -94.778946 0.025395 LBFGSLineSearch: 1 02:07:06 -94.778964 0.031278 LBFGSLineSearch: 2 02:07:06 -94.778980 0.052347 LBFGSLineSearch: 3 02:07:06 -94.779068 0.021154 LBFGSLineSearch: 4 02:07:07 -94.779070 0.018473 LBFGSLineSearch: 5 02:07:07 -94.779084 0.010975 LBFGSLineSearch: 6 02:07:07 -94.779089 0.002992 LBFGSLineSearch: 7 02:07:07 -94.779091 0.000754 LBFGSLineSearch: 8 02:07:07 -94.779091 0.000428 LBFGSLineSearch: 9 02:07:08 -94.779091 0.000274 LBFGSLineSearch: 10 02:07:08 -94.779091 0.000245 LBFGSLineSearch: 11 02:07:08 -94.779091 0.000191 LBFGSLineSearch: 12 02:07:09 -94.779091 0.000112 LBFGSLineSearch: 13 02:07:09 -94.779091 0.000017 LBFGSLineSearch: 14 02:07:09 -94.779091 0.000003 Minimization converged after 14 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:16 -95.287264 0.025409 LBFGSLineSearch: 1 02:07:16 -95.287282 0.031249 LBFGSLineSearch: 2 02:07:17 -95.287297 0.052320 LBFGSLineSearch: 3 02:07:17 -95.287387 0.020724 LBFGSLineSearch: 4 02:07:17 -95.287389 0.018333 LBFGSLineSearch: 5 02:07:17 -95.287404 0.010455 LBFGSLineSearch: 6 02:07:18 -95.287408 0.003101 LBFGSLineSearch: 7 02:07:18 -95.287409 0.000746 LBFGSLineSearch: 8 02:07:18 -95.287409 0.000440 LBFGSLineSearch: 9 02:07:19 -95.287410 0.000254 LBFGSLineSearch: 10 02:07:19 -95.287410 0.000279 LBFGSLineSearch: 11 02:07:20 -95.287410 0.000176 LBFGSLineSearch: 12 02:07:20 -95.287410 0.000092 LBFGSLineSearch: 13 02:07:20 -95.287410 0.000024 LBFGSLineSearch: 14 02:07:21 -95.287410 0.000002 Minimization converged after 14 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:27 -95.795874 0.025424 LBFGSLineSearch: 1 02:07:27 -95.795892 0.031221 LBFGSLineSearch: 2 02:07:27 -95.795908 0.052303 LBFGSLineSearch: 3 02:07:28 -95.795999 0.020327 LBFGSLineSearch: 4 02:07:28 -95.796001 0.018293 LBFGSLineSearch: 5 02:07:28 -95.796016 0.010114 LBFGSLineSearch: 6 02:07:28 -95.796020 0.003201 LBFGSLineSearch: 7 02:07:28 -95.796021 0.000710 LBFGSLineSearch: 8 02:07:29 -95.796021 0.000404 LBFGSLineSearch: 9 02:07:29 -95.796021 0.000234 LBFGSLineSearch: 10 02:07:29 -95.796021 0.000307 LBFGSLineSearch: 11 02:07:29 -95.796021 0.000206 LBFGSLineSearch: 12 02:07:30 -95.796021 0.000119 LBFGSLineSearch: 13 02:07:30 -95.796021 0.000020 LBFGSLineSearch: 14 02:07:30 -95.796021 0.000000 Minimization converged after 14 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:36 -96.304780 0.025438 LBFGSLineSearch: 1 02:07:36 -96.304798 0.031192 LBFGSLineSearch: 2 02:07:37 -96.304813 0.052258 LBFGSLineSearch: 3 02:07:37 -96.304906 0.019914 LBFGSLineSearch: 4 02:07:37 -96.304908 0.018066 LBFGSLineSearch: 5 02:07:37 -96.304923 0.009540 LBFGSLineSearch: 6 02:07:38 -96.304927 0.003272 LBFGSLineSearch: 7 02:07:38 -96.304928 0.000643 LBFGSLineSearch: 8 02:07:38 -96.304928 0.000340 LBFGSLineSearch: 9 02:07:39 -96.304928 0.000197 LBFGSLineSearch: 10 02:07:39 -96.304928 0.000341 LBFGSLineSearch: 11 02:07:39 -96.304928 0.000199 LBFGSLineSearch: 12 02:07:39 -96.304928 0.000050 LBFGSLineSearch: 13 02:07:40 -96.304928 0.000001 Minimization converged after 13 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:46 -96.813983 0.025453 LBFGSLineSearch: 1 02:07:47 -96.814001 0.031171 LBFGSLineSearch: 2 02:07:47 -96.814017 0.052246 LBFGSLineSearch: 3 02:07:47 -96.814110 0.019461 LBFGSLineSearch: 4 02:07:48 -96.814112 0.018120 LBFGSLineSearch: 5 02:07:48 -96.814128 0.009419 LBFGSLineSearch: 6 02:07:48 -96.814132 0.003333 LBFGSLineSearch: 7 02:07:48 -96.814133 0.000619 LBFGSLineSearch: 8 02:07:48 -96.814133 0.000353 LBFGSLineSearch: 9 02:07:49 -96.814133 0.000182 LBFGSLineSearch: 10 02:07:49 -96.814133 0.000349 LBFGSLineSearch: 11 02:07:49 -96.814133 0.000160 LBFGSLineSearch: 12 02:07:49 -96.814133 0.000007 Minimization converged after 12 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:07:56 -97.323487 0.025467 LBFGSLineSearch: 1 02:07:56 -97.323505 0.031096 LBFGSLineSearch: 2 02:07:56 -97.323520 0.052246 LBFGSLineSearch: 3 02:07:56 -97.323614 0.019071 LBFGSLineSearch: 4 02:07:57 -97.323616 0.018591 LBFGSLineSearch: 5 02:07:57 -97.323632 0.009904 LBFGSLineSearch: 6 02:07:57 -97.323636 0.003393 LBFGSLineSearch: 7 02:07:58 -97.323637 0.000651 LBFGSLineSearch: 8 02:07:58 -97.323637 0.000387 LBFGSLineSearch: 9 02:07:58 -97.323637 0.000183 LBFGSLineSearch: 10 02:07:58 -97.323637 0.000339 LBFGSLineSearch: 11 02:07:59 -97.323637 0.000155 LBFGSLineSearch: 12 02:07:59 -97.323637 0.000003 Minimization converged after 12 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:05 -97.833292 0.025486 LBFGSLineSearch: 1 02:08:05 -97.833310 0.031162 LBFGSLineSearch: 2 02:08:06 -97.833326 0.052222 LBFGSLineSearch: 3 02:08:06 -97.833421 0.018613 LBFGSLineSearch: 4 02:08:06 -97.833423 0.017984 LBFGSLineSearch: 5 02:08:07 -97.833439 0.008789 LBFGSLineSearch: 6 02:08:07 -97.833443 0.003433 LBFGSLineSearch: 7 02:08:08 -97.833444 0.000598 LBFGSLineSearch: 8 02:08:08 -97.833444 0.000406 LBFGSLineSearch: 9 02:08:08 -97.833444 0.000215 LBFGSLineSearch: 10 02:08:09 -97.833444 0.000338 LBFGSLineSearch: 11 02:08:09 -97.833444 0.000194 LBFGSLineSearch: 12 02:08:10 -97.833444 0.000003 Minimization converged after 12 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:15 -98.343403 0.025498 LBFGSLineSearch: 1 02:08:16 -98.343421 0.031058 LBFGSLineSearch: 2 02:08:16 -98.343436 0.052125 LBFGSLineSearch: 3 02:08:16 -98.343533 0.018292 LBFGSLineSearch: 4 02:08:17 -98.343534 0.018062 LBFGSLineSearch: 5 02:08:17 -98.343551 0.008655 LBFGSLineSearch: 6 02:08:17 -98.343555 0.003468 LBFGSLineSearch: 7 02:08:17 -98.343555 0.000620 LBFGSLineSearch: 8 02:08:18 -98.343555 0.000433 LBFGSLineSearch: 9 02:08:18 -98.343555 0.000234 LBFGSLineSearch: 10 02:08:18 -98.343555 0.000319 LBFGSLineSearch: 11 02:08:18 -98.343555 0.000307 LBFGSLineSearch: 12 02:08:19 -98.343555 0.000054 LBFGSLineSearch: 13 02:08:19 -98.343555 0.000000 Minimization converged after 13 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:25 -98.853820 0.025513 LBFGSLineSearch: 1 02:08:25 -98.853838 0.031034 LBFGSLineSearch: 2 02:08:25 -98.853854 0.052093 LBFGSLineSearch: 3 02:08:26 -98.853951 0.017855 LBFGSLineSearch: 4 02:08:26 -98.853953 0.018079 LBFGSLineSearch: 5 02:08:26 -98.853970 0.008462 LBFGSLineSearch: 6 02:08:27 -98.853974 0.003468 LBFGSLineSearch: 7 02:08:27 -98.853974 0.000638 LBFGSLineSearch: 8 02:08:27 -98.853974 0.000467 LBFGSLineSearch: 9 02:08:27 -98.853974 0.000259 LBFGSLineSearch: 10 02:08:28 -98.853974 0.000309 LBFGSLineSearch: 11 02:08:28 -98.853974 0.000310 LBFGSLineSearch: 12 02:08:29 -98.853974 0.000060 LBFGSLineSearch: 13 02:08:29 -98.853974 0.000001 Minimization converged after 13 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:35 -99.364548 0.025528 LBFGSLineSearch: 1 02:08:35 -99.364566 0.030997 LBFGSLineSearch: 2 02:08:35 -99.364581 0.052053 LBFGSLineSearch: 3 02:08:36 -99.364680 0.017653 LBFGSLineSearch: 4 02:08:36 -99.364682 0.018144 LBFGSLineSearch: 5 02:08:36 -99.364699 0.008304 LBFGSLineSearch: 6 02:08:36 -99.364703 0.003466 LBFGSLineSearch: 7 02:08:36 -99.364703 0.000654 LBFGSLineSearch: 8 02:08:36 -99.364703 0.000503 LBFGSLineSearch: 9 02:08:36 -99.364703 0.000288 LBFGSLineSearch: 10 02:08:36 -99.364703 0.000275 LBFGSLineSearch: 11 02:08:36 -99.364703 0.000381 LBFGSLineSearch: 12 02:08:36 -99.364703 0.000251 LBFGSLineSearch: 13 02:08:36 -99.364703 0.000094 LBFGSLineSearch: 14 02:08:37 -99.364703 0.000016 LBFGSLineSearch: 15 02:08:37 -99.364703 0.000000 Minimization converged after 15 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:43 -99.875588 0.025544 LBFGSLineSearch: 1 02:08:43 -99.875606 0.030980 LBFGSLineSearch: 2 02:08:44 -99.875622 0.052022 LBFGSLineSearch: 3 02:08:44 -99.875721 0.018118 LBFGSLineSearch: 4 02:08:44 -99.875723 0.018216 LBFGSLineSearch: 5 02:08:44 -99.875740 0.008182 LBFGSLineSearch: 6 02:08:44 -99.875744 0.003422 LBFGSLineSearch: 7 02:08:45 -99.875745 0.000669 LBFGSLineSearch: 8 02:08:45 -99.875745 0.000540 LBFGSLineSearch: 9 02:08:45 -99.875745 0.000321 LBFGSLineSearch: 10 02:08:45 -99.875745 0.000259 LBFGSLineSearch: 11 02:08:45 -99.875745 0.000424 LBFGSLineSearch: 12 02:08:46 -99.875745 0.000152 LBFGSLineSearch: 13 02:08:46 -99.875745 0.000035 LBFGSLineSearch: 14 02:08:46 -99.875745 0.000001 Minimization converged after 14 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:08:52 -100.386943 0.025559 LBFGSLineSearch: 1 02:08:52 -100.386962 0.030931 LBFGSLineSearch: 2 02:08:52 -100.386977 0.051973 LBFGSLineSearch: 3 02:08:52 -100.387078 0.018604 LBFGSLineSearch: 4 02:08:52 -100.387080 0.018366 LBFGSLineSearch: 5 02:08:52 -100.387097 0.008110 LBFGSLineSearch: 6 02:08:53 -100.387101 0.003378 LBFGSLineSearch: 7 02:08:53 -100.387101 0.000687 LBFGSLineSearch: 8 02:08:53 -100.387101 0.000572 LBFGSLineSearch: 9 02:08:53 -100.387101 0.000352 LBFGSLineSearch: 10 02:08:53 -100.387101 0.000259 LBFGSLineSearch: 11 02:08:53 -100.387101 0.000440 LBFGSLineSearch: 12 02:08:53 -100.387101 0.000138 LBFGSLineSearch: 13 02:08:54 -100.387102 0.000005 Minimization converged after 13 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:00 -100.898617 0.025573 LBFGSLineSearch: 1 02:09:00 -100.898635 0.030836 LBFGSLineSearch: 2 02:09:01 -100.898650 0.051899 LBFGSLineSearch: 3 02:09:01 -100.898752 0.019060 LBFGSLineSearch: 4 02:09:01 -100.898754 0.018641 LBFGSLineSearch: 5 02:09:01 -100.898772 0.008166 LBFGSLineSearch: 6 02:09:01 -100.898775 0.003350 LBFGSLineSearch: 7 02:09:01 -100.898776 0.000711 LBFGSLineSearch: 8 02:09:02 -100.898776 0.000602 LBFGSLineSearch: 9 02:09:02 -100.898776 0.000383 LBFGSLineSearch: 10 02:09:02 -100.898776 0.000268 LBFGSLineSearch: 11 02:09:02 -100.898776 0.000430 LBFGSLineSearch: 12 02:09:02 -100.898776 0.000185 LBFGSLineSearch: 13 02:09:02 -100.898776 0.000008 Minimization converged after 13 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:09 -101.410611 0.025588 LBFGSLineSearch: 1 02:09:09 -101.410629 0.030766 LBFGSLineSearch: 2 02:09:09 -101.410644 0.051833 LBFGSLineSearch: 3 02:09:09 -101.410747 0.019565 LBFGSLineSearch: 4 02:09:09 -101.410749 0.018822 LBFGSLineSearch: 5 02:09:09 -101.410767 0.008086 LBFGSLineSearch: 6 02:09:09 -101.410771 0.003298 LBFGSLineSearch: 7 02:09:09 -101.410771 0.000729 LBFGSLineSearch: 8 02:09:09 -101.410771 0.000629 LBFGSLineSearch: 9 02:09:09 -101.410771 0.000414 LBFGSLineSearch: 10 02:09:09 -101.410771 0.000284 LBFGSLineSearch: 11 02:09:09 -101.410771 0.000399 LBFGSLineSearch: 12 02:09:09 -101.410771 0.000245 LBFGSLineSearch: 13 02:09:09 -101.410771 0.000011 LBFGSLineSearch: 14 02:09:09 -101.410771 0.000000 Minimization converged after 14 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:16 -101.922928 0.025608 LBFGSLineSearch: 1 02:09:16 -101.922946 0.030859 LBFGSLineSearch: 2 02:09:16 -101.922962 0.051860 LBFGSLineSearch: 3 02:09:16 -101.923066 0.020212 LBFGSLineSearch: 4 02:09:16 -101.923067 0.018820 LBFGSLineSearch: 5 02:09:17 -101.923086 0.007774 LBFGSLineSearch: 6 02:09:17 -101.923090 0.003154 LBFGSLineSearch: 7 02:09:17 -101.923090 0.000730 LBFGSLineSearch: 8 02:09:17 -101.923090 0.000643 LBFGSLineSearch: 9 02:09:17 -101.923090 0.000442 LBFGSLineSearch: 10 02:09:18 -101.923090 0.000309 LBFGSLineSearch: 11 02:09:18 -101.923090 0.000370 LBFGSLineSearch: 12 02:09:18 -101.923090 0.000311 LBFGSLineSearch: 13 02:09:19 -101.923090 0.000096 LBFGSLineSearch: 14 02:09:19 -101.923090 0.000002 Minimization converged after 14 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:25 -102.435572 0.025623 LBFGSLineSearch: 1 02:09:25 -102.435590 0.030797 LBFGSLineSearch: 2 02:09:26 -102.435605 0.051794 LBFGSLineSearch: 3 02:09:26 -102.435710 0.020687 LBFGSLineSearch: 4 02:09:26 -102.435712 0.019056 LBFGSLineSearch: 5 02:09:26 -102.435731 0.007729 LBFGSLineSearch: 6 02:09:27 -102.435735 0.003070 LBFGSLineSearch: 7 02:09:27 -102.435735 0.000762 LBFGSLineSearch: 8 02:09:27 -102.435735 0.000659 LBFGSLineSearch: 9 02:09:27 -102.435735 0.000457 LBFGSLineSearch: 10 02:09:27 -102.435735 0.000325 LBFGSLineSearch: 11 02:09:27 -102.435735 0.000362 LBFGSLineSearch: 12 02:09:28 -102.435735 0.000388 LBFGSLineSearch: 13 02:09:28 -102.435735 0.000036 LBFGSLineSearch: 14 02:09:28 -102.435735 0.000002 Minimization converged after 14 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:34 -102.948545 0.025640 LBFGSLineSearch: 1 02:09:35 -102.948563 0.030765 LBFGSLineSearch: 2 02:09:35 -102.948578 0.051742 LBFGSLineSearch: 3 02:09:35 -102.948684 0.021199 LBFGSLineSearch: 4 02:09:35 -102.948686 0.019285 LBFGSLineSearch: 5 02:09:35 -102.948706 0.007636 LBFGSLineSearch: 6 02:09:35 -102.948709 0.002985 LBFGSLineSearch: 7 02:09:35 -102.948710 0.000791 LBFGSLineSearch: 8 02:09:35 -102.948710 0.000672 LBFGSLineSearch: 9 02:09:36 -102.948710 0.000473 LBFGSLineSearch: 10 02:09:36 -102.948710 0.000345 LBFGSLineSearch: 11 02:09:36 -102.948710 0.000360 LBFGSLineSearch: 12 02:09:36 -102.948710 0.000445 LBFGSLineSearch: 13 02:09:36 -102.948710 0.000105 LBFGSLineSearch: 14 02:09:36 -102.948710 0.000004 Minimization converged after 14 steps. Pressure: -15.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:43 -103.461850 0.025655 LBFGSLineSearch: 1 02:09:43 -103.461868 0.030705 LBFGSLineSearch: 2 02:09:43 -103.461884 0.051681 LBFGSLineSearch: 3 02:09:44 -103.461991 0.021684 LBFGSLineSearch: 4 02:09:44 -103.461993 0.019588 LBFGSLineSearch: 5 02:09:44 -103.462012 0.007600 LBFGSLineSearch: 6 02:09:44 -103.462016 0.002922 LBFGSLineSearch: 7 02:09:45 -103.462017 0.000830 LBFGSLineSearch: 8 02:09:45 -103.462017 0.000690 LBFGSLineSearch: 9 02:09:45 -103.462017 0.000489 LBFGSLineSearch: 10 02:09:45 -103.462017 0.000363 LBFGSLineSearch: 11 02:09:46 -103.462017 0.000362 LBFGSLineSearch: 12 02:09:46 -103.462017 0.000487 LBFGSLineSearch: 13 02:09:46 -103.462017 0.000190 LBFGSLineSearch: 14 02:09:46 -103.462017 0.000060 LBFGSLineSearch: 15 02:09:46 -103.462017 0.000001 Minimization converged after 15 steps. Pressure: -15.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:09:53 -103.975491 0.025673 LBFGSLineSearch: 1 02:09:53 -103.975509 0.030723 LBFGSLineSearch: 2 02:09:53 -103.975524 0.051654 LBFGSLineSearch: 3 02:09:54 -103.975632 0.022264 LBFGSLineSearch: 4 02:09:54 -103.975634 0.019829 LBFGSLineSearch: 5 02:09:54 -103.975654 0.007428 LBFGSLineSearch: 6 02:09:55 -103.975658 0.002843 LBFGSLineSearch: 7 02:09:55 -103.975659 0.000863 LBFGSLineSearch: 8 02:09:55 -103.975659 0.000701 LBFGSLineSearch: 9 02:09:55 -103.975659 0.000505 LBFGSLineSearch: 10 02:09:56 -103.975659 0.000384 LBFGSLineSearch: 11 02:09:56 -103.975659 0.000370 LBFGSLineSearch: 12 02:09:56 -103.975659 0.000511 LBFGSLineSearch: 13 02:09:56 -103.975659 0.000072 LBFGSLineSearch: 14 02:09:57 -103.975659 0.000002 Minimization converged after 14 steps. Pressure: -16.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:03 -104.489470 0.025690 LBFGSLineSearch: 1 02:10:03 -104.489488 0.030682 LBFGSLineSearch: 2 02:10:03 -104.489503 0.051596 LBFGSLineSearch: 3 02:10:04 -104.489612 0.022746 LBFGSLineSearch: 4 02:10:04 -104.489614 0.020170 LBFGSLineSearch: 5 02:10:04 -104.489635 0.007366 LBFGSLineSearch: 6 02:10:04 -104.489639 0.002800 LBFGSLineSearch: 7 02:10:05 -104.489639 0.000906 LBFGSLineSearch: 8 02:10:05 -104.489639 0.000721 LBFGSLineSearch: 9 02:10:05 -104.489639 0.000523 LBFGSLineSearch: 10 02:10:05 -104.489639 0.000403 LBFGSLineSearch: 11 02:10:06 -104.489639 0.000379 LBFGSLineSearch: 12 02:10:06 -104.489639 0.000514 LBFGSLineSearch: 13 02:10:06 -104.489639 0.000112 LBFGSLineSearch: 14 02:10:07 -104.489639 0.000002 Minimization converged after 14 steps. Pressure: -16.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:12 -105.003790 0.025707 LBFGSLineSearch: 1 02:10:13 -105.003809 0.030649 LBFGSLineSearch: 2 02:10:13 -105.003824 0.051541 LBFGSLineSearch: 3 02:10:13 -105.003934 0.023266 LBFGSLineSearch: 4 02:10:14 -105.003936 0.020549 LBFGSLineSearch: 5 02:10:14 -105.003957 0.007297 LBFGSLineSearch: 6 02:10:15 -105.003961 0.002782 LBFGSLineSearch: 7 02:10:15 -105.003961 0.000949 LBFGSLineSearch: 8 02:10:15 -105.003961 0.000742 LBFGSLineSearch: 9 02:10:16 -105.003961 0.000543 LBFGSLineSearch: 10 02:10:16 -105.003961 0.000423 LBFGSLineSearch: 11 02:10:16 -105.003961 0.000390 LBFGSLineSearch: 12 02:10:16 -105.003961 0.000501 LBFGSLineSearch: 13 02:10:16 -105.003961 0.000161 LBFGSLineSearch: 14 02:10:17 -105.003961 0.000002 Minimization converged after 14 steps. Pressure: -17.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:23 -105.518455 0.025724 LBFGSLineSearch: 1 02:10:23 -105.518474 0.030617 LBFGSLineSearch: 2 02:10:23 -105.518489 0.051483 LBFGSLineSearch: 3 02:10:23 -105.518600 0.023748 LBFGSLineSearch: 4 02:10:24 -105.518602 0.020958 LBFGSLineSearch: 5 02:10:24 -105.518624 0.007241 LBFGSLineSearch: 6 02:10:24 -105.518627 0.002769 LBFGSLineSearch: 7 02:10:25 -105.518628 0.000995 LBFGSLineSearch: 8 02:10:25 -105.518628 0.000767 LBFGSLineSearch: 9 02:10:25 -105.518628 0.000562 LBFGSLineSearch: 10 02:10:25 -105.518628 0.000442 LBFGSLineSearch: 11 02:10:25 -105.518628 0.000403 LBFGSLineSearch: 12 02:10:26 -105.518628 0.000484 LBFGSLineSearch: 13 02:10:26 -105.518628 0.000214 LBFGSLineSearch: 14 02:10:26 -105.518628 0.000002 Minimization converged after 14 steps. Pressure: -17.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:32 -106.033469 0.025741 LBFGSLineSearch: 1 02:10:33 -106.033487 0.030583 LBFGSLineSearch: 2 02:10:33 -106.033502 0.051422 LBFGSLineSearch: 3 02:10:33 -106.033614 0.024332 LBFGSLineSearch: 4 02:10:34 -106.033616 0.021326 LBFGSLineSearch: 5 02:10:34 -106.033639 0.007071 LBFGSLineSearch: 6 02:10:34 -106.033642 0.002773 LBFGSLineSearch: 7 02:10:35 -106.033643 0.001037 LBFGSLineSearch: 8 02:10:35 -106.033643 0.000793 LBFGSLineSearch: 9 02:10:35 -106.033643 0.000582 LBFGSLineSearch: 10 02:10:36 -106.033643 0.000458 LBFGSLineSearch: 11 02:10:36 -106.033643 0.000418 LBFGSLineSearch: 12 02:10:36 -106.033643 0.000481 LBFGSLineSearch: 13 02:10:36 -106.033643 0.000254 LBFGSLineSearch: 14 02:10:37 -106.033643 0.000002 Minimization converged after 14 steps. Pressure: -18.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:43 -106.548833 0.025759 LBFGSLineSearch: 1 02:10:43 -106.548852 0.030551 LBFGSLineSearch: 2 02:10:43 -106.548867 0.051357 LBFGSLineSearch: 3 02:10:43 -106.548980 0.024802 LBFGSLineSearch: 4 02:10:44 -106.548982 0.021802 LBFGSLineSearch: 5 02:10:44 -106.549005 0.007035 LBFGSLineSearch: 6 02:10:44 -106.549009 0.002776 LBFGSLineSearch: 7 02:10:45 -106.549009 0.001083 LBFGSLineSearch: 8 02:10:45 -106.549010 0.000822 LBFGSLineSearch: 9 02:10:45 -106.549010 0.000599 LBFGSLineSearch: 10 02:10:46 -106.549010 0.000473 LBFGSLineSearch: 11 02:10:46 -106.549010 0.000433 LBFGSLineSearch: 12 02:10:46 -106.549010 0.000480 LBFGSLineSearch: 13 02:10:47 -106.549010 0.000302 LBFGSLineSearch: 14 02:10:47 -106.549010 0.000113 LBFGSLineSearch: 15 02:10:47 -106.549010 0.000000 Minimization converged after 15 steps. Pressure: -18.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:10:53 -107.064553 0.025777 LBFGSLineSearch: 1 02:10:53 -107.064572 0.030549 LBFGSLineSearch: 2 02:10:53 -107.064587 0.051300 LBFGSLineSearch: 3 02:10:53 -107.064700 0.025382 LBFGSLineSearch: 4 02:10:53 -107.064702 0.022226 LBFGSLineSearch: 5 02:10:54 -107.064726 0.006860 LBFGSLineSearch: 6 02:10:54 -107.064730 0.002775 LBFGSLineSearch: 7 02:10:54 -107.064731 0.001124 LBFGSLineSearch: 8 02:10:54 -107.064731 0.000853 LBFGSLineSearch: 9 02:10:54 -107.064731 0.000620 LBFGSLineSearch: 10 02:10:55 -107.064731 0.000493 LBFGSLineSearch: 11 02:10:55 -107.064731 0.000446 LBFGSLineSearch: 12 02:10:55 -107.064731 0.000496 LBFGSLineSearch: 13 02:10:55 -107.064731 0.000349 LBFGSLineSearch: 14 02:10:56 -107.064731 0.000066 LBFGSLineSearch: 15 02:10:56 -107.064731 0.000000 Minimization converged after 15 steps. Pressure: -19.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:02 -107.580631 0.025795 LBFGSLineSearch: 1 02:11:02 -107.580650 0.030518 LBFGSLineSearch: 2 02:11:02 -107.580665 0.051234 LBFGSLineSearch: 3 02:11:03 -107.580779 0.025899 LBFGSLineSearch: 4 02:11:03 -107.580781 0.022769 LBFGSLineSearch: 5 02:11:03 -107.580806 0.006839 LBFGSLineSearch: 6 02:11:03 -107.580810 0.002786 LBFGSLineSearch: 7 02:11:03 -107.580811 0.001168 LBFGSLineSearch: 8 02:11:04 -107.580811 0.000888 LBFGSLineSearch: 9 02:11:04 -107.580811 0.000643 LBFGSLineSearch: 10 02:11:05 -107.580811 0.000513 LBFGSLineSearch: 11 02:11:05 -107.580811 0.000458 LBFGSLineSearch: 12 02:11:05 -107.580811 0.000515 LBFGSLineSearch: 13 02:11:05 -107.580811 0.000398 LBFGSLineSearch: 14 02:11:06 -107.580811 0.000014 LBFGSLineSearch: 15 02:11:06 -107.580811 0.000000 Minimization converged after 15 steps. Pressure: -19.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:12 -108.097071 0.025813 LBFGSLineSearch: 1 02:11:12 -108.097090 0.030486 LBFGSLineSearch: 2 02:11:12 -108.097105 0.051166 LBFGSLineSearch: 3 02:11:13 -108.097220 0.026546 LBFGSLineSearch: 4 02:11:13 -108.097223 0.023417 LBFGSLineSearch: 5 02:11:13 -108.097248 0.007097 LBFGSLineSearch: 6 02:11:13 -108.097252 0.002809 LBFGSLineSearch: 7 02:11:14 -108.097253 0.001202 LBFGSLineSearch: 8 02:11:14 -108.097253 0.000914 LBFGSLineSearch: 9 02:11:14 -108.097253 0.000659 LBFGSLineSearch: 10 02:11:14 -108.097253 0.000533 LBFGSLineSearch: 11 02:11:15 -108.097253 0.000475 LBFGSLineSearch: 12 02:11:15 -108.097253 0.000527 LBFGSLineSearch: 13 02:11:16 -108.097253 0.000439 LBFGSLineSearch: 14 02:11:16 -108.097253 0.000032 LBFGSLineSearch: 15 02:11:16 -108.097253 0.000000 Minimization converged after 15 steps. Pressure: -20.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:22 -108.613879 0.025831 LBFGSLineSearch: 1 02:11:22 -108.613898 0.030456 LBFGSLineSearch: 2 02:11:23 -108.613913 0.051110 LBFGSLineSearch: 3 02:11:23 -108.614029 0.027242 LBFGSLineSearch: 4 02:11:24 -108.614032 0.024194 LBFGSLineSearch: 5 02:11:24 -108.614058 0.007568 LBFGSLineSearch: 6 02:11:24 -108.614063 0.002821 LBFGSLineSearch: 7 02:11:24 -108.614063 0.001234 LBFGSLineSearch: 8 02:11:25 -108.614064 0.000940 LBFGSLineSearch: 9 02:11:25 -108.614064 0.000674 LBFGSLineSearch: 10 02:11:25 -108.614064 0.000534 LBFGSLineSearch: 11 02:11:25 -108.614064 0.000535 LBFGSLineSearch: 12 02:11:26 -108.614064 0.000765 LBFGSLineSearch: 13 02:11:26 -108.614064 0.000024 LBFGSLineSearch: 14 02:11:27 -108.614064 0.000000 Minimization converged after 14 steps. Pressure: -20.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:33 -109.131060 0.025850 LBFGSLineSearch: 1 02:11:33 -109.131079 0.030427 LBFGSLineSearch: 2 02:11:33 -109.131094 0.051053 LBFGSLineSearch: 3 02:11:34 -109.131211 0.027952 LBFGSLineSearch: 4 02:11:34 -109.131214 0.025059 LBFGSLineSearch: 5 02:11:34 -109.131241 0.008066 LBFGSLineSearch: 6 02:11:35 -109.131246 0.002886 LBFGSLineSearch: 7 02:11:35 -109.131247 0.001262 LBFGSLineSearch: 8 02:11:35 -109.131247 0.000966 LBFGSLineSearch: 9 02:11:36 -109.131248 0.000695 LBFGSLineSearch: 10 02:11:36 -109.131248 0.000568 LBFGSLineSearch: 11 02:11:36 -109.131248 0.000612 LBFGSLineSearch: 12 02:11:36 -109.131248 0.000254 LBFGSLineSearch: 13 02:11:37 -109.131248 0.000028 LBFGSLineSearch: 14 02:11:37 -109.131248 0.000000 Minimization converged after 14 steps. Pressure: -21.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:43 -109.648620 0.025869 LBFGSLineSearch: 1 02:11:43 -109.648639 0.030395 LBFGSLineSearch: 2 02:11:44 -109.648654 0.050990 LBFGSLineSearch: 3 02:11:44 -109.648773 0.028713 LBFGSLineSearch: 4 02:11:44 -109.648776 0.025882 LBFGSLineSearch: 5 02:11:44 -109.648804 0.008402 LBFGSLineSearch: 6 02:11:45 -109.648809 0.002983 LBFGSLineSearch: 7 02:11:45 -109.648810 0.001297 LBFGSLineSearch: 8 02:11:45 -109.648811 0.000729 LBFGSLineSearch: 9 02:11:46 -109.648811 0.000743 LBFGSLineSearch: 10 02:11:46 -109.648811 0.000579 LBFGSLineSearch: 11 02:11:46 -109.648811 0.000211 LBFGSLineSearch: 12 02:11:46 -109.648811 0.000000 Minimization converged after 12 steps. Pressure: -21.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:11:52 -110.166566 0.025888 LBFGSLineSearch: 1 02:11:52 -110.166585 0.030366 LBFGSLineSearch: 2 02:11:53 -110.166600 0.050930 LBFGSLineSearch: 3 02:11:53 -110.166719 0.029398 LBFGSLineSearch: 4 02:11:54 -110.166722 0.026897 LBFGSLineSearch: 5 02:11:54 -110.166752 0.008870 LBFGSLineSearch: 6 02:11:54 -110.166758 0.003169 LBFGSLineSearch: 7 02:11:55 -110.166759 0.001341 LBFGSLineSearch: 8 02:11:55 -110.166759 0.000759 LBFGSLineSearch: 9 02:11:55 -110.166759 0.000769 LBFGSLineSearch: 10 02:11:56 -110.166759 0.000582 LBFGSLineSearch: 11 02:11:56 -110.166759 0.000231 LBFGSLineSearch: 12 02:11:56 -110.166759 0.000000 Minimization converged after 12 steps. Pressure: -22.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:02 -110.684903 0.025907 LBFGSLineSearch: 1 02:12:03 -110.684922 0.030332 LBFGSLineSearch: 2 02:12:03 -110.684937 0.050859 LBFGSLineSearch: 3 02:12:03 -110.685057 0.030099 LBFGSLineSearch: 4 02:12:04 -110.685060 0.027914 LBFGSLineSearch: 5 02:12:04 -110.685091 0.009253 LBFGSLineSearch: 6 02:12:04 -110.685097 0.003490 LBFGSLineSearch: 7 02:12:05 -110.685099 0.001391 LBFGSLineSearch: 8 02:12:05 -110.685099 0.000799 LBFGSLineSearch: 9 02:12:05 -110.685099 0.000816 LBFGSLineSearch: 10 02:12:05 -110.685099 0.000589 LBFGSLineSearch: 11 02:12:06 -110.685100 0.000258 LBFGSLineSearch: 12 02:12:06 -110.685100 0.000001 Minimization converged after 12 steps. Pressure: -22.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:12 -111.203638 0.025927 LBFGSLineSearch: 1 02:12:13 -111.203657 0.030298 LBFGSLineSearch: 2 02:12:13 -111.203672 0.050793 LBFGSLineSearch: 3 02:12:14 -111.203793 0.030783 LBFGSLineSearch: 4 02:12:14 -111.203797 0.029087 LBFGSLineSearch: 5 02:12:14 -111.203828 0.010170 LBFGSLineSearch: 6 02:12:14 -111.203835 0.003821 LBFGSLineSearch: 7 02:12:15 -111.203837 0.001456 LBFGSLineSearch: 8 02:12:15 -111.203837 0.001110 LBFGSLineSearch: 9 02:12:15 -111.203838 0.000838 LBFGSLineSearch: 10 02:12:15 -111.203838 0.000679 LBFGSLineSearch: 11 02:12:16 -111.203838 0.000639 LBFGSLineSearch: 12 02:12:16 -111.203838 0.000301 LBFGSLineSearch: 13 02:12:16 -111.203838 0.000051 LBFGSLineSearch: 14 02:12:16 -111.203838 0.000001 Minimization converged after 14 steps. Pressure: -23.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:23 -111.722778 0.025948 LBFGSLineSearch: 1 02:12:23 -111.722797 0.030267 LBFGSLineSearch: 2 02:12:23 -111.722812 0.050702 LBFGSLineSearch: 3 02:12:23 -111.722934 0.031606 LBFGSLineSearch: 4 02:12:24 -111.722938 0.030044 LBFGSLineSearch: 5 02:12:24 -111.722970 0.011060 LBFGSLineSearch: 6 02:12:24 -111.722979 0.004164 LBFGSLineSearch: 7 02:12:24 -111.722981 0.001519 LBFGSLineSearch: 8 02:12:25 -111.722981 0.001154 LBFGSLineSearch: 9 02:12:25 -111.722981 0.000887 LBFGSLineSearch: 10 02:12:25 -111.722981 0.000694 LBFGSLineSearch: 11 02:12:26 -111.722981 0.000647 LBFGSLineSearch: 12 02:12:26 -111.722981 0.000313 LBFGSLineSearch: 13 02:12:26 -111.722981 0.000069 LBFGSLineSearch: 14 02:12:26 -111.722981 0.000002 Minimization converged after 14 steps. Pressure: -23.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:33 -112.242330 0.025970 LBFGSLineSearch: 1 02:12:33 -112.242349 0.030236 LBFGSLineSearch: 2 02:12:33 -112.242364 0.050634 LBFGSLineSearch: 3 02:12:34 -112.242487 0.032293 LBFGSLineSearch: 4 02:12:34 -112.242491 0.031356 LBFGSLineSearch: 5 02:12:34 -112.242524 0.012237 LBFGSLineSearch: 6 02:12:34 -112.242534 0.004511 LBFGSLineSearch: 7 02:12:35 -112.242536 0.001615 LBFGSLineSearch: 8 02:12:35 -112.242536 0.001203 LBFGSLineSearch: 9 02:12:35 -112.242537 0.000949 LBFGSLineSearch: 10 02:12:35 -112.242537 0.000705 LBFGSLineSearch: 11 02:12:35 -112.242537 0.000659 LBFGSLineSearch: 12 02:12:36 -112.242537 0.000392 LBFGSLineSearch: 13 02:12:36 -112.242537 0.000131 LBFGSLineSearch: 14 02:12:36 -112.242537 0.000007 Minimization converged after 14 steps. Pressure: -24.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:43 -112.762301 0.025995 LBFGSLineSearch: 1 02:12:43 -112.762320 0.030217 LBFGSLineSearch: 2 02:12:44 -112.762336 0.050597 LBFGSLineSearch: 3 02:12:44 -112.762460 0.032845 LBFGSLineSearch: 4 02:12:44 -112.762464 0.032887 LBFGSLineSearch: 5 02:12:45 -112.762497 0.014562 LBFGSLineSearch: 6 02:12:45 -112.762509 0.004860 LBFGSLineSearch: 7 02:12:45 -112.762512 0.001749 LBFGSLineSearch: 8 02:12:45 -112.762512 0.001250 LBFGSLineSearch: 9 02:12:45 -112.762512 0.001017 LBFGSLineSearch: 10 02:12:46 -112.762512 0.000724 LBFGSLineSearch: 11 02:12:46 -112.762512 0.000672 LBFGSLineSearch: 12 02:12:46 -112.762512 0.000518 LBFGSLineSearch: 13 02:12:47 -112.762513 0.000264 LBFGSLineSearch: 14 02:12:47 -112.762513 0.000042 LBFGSLineSearch: 15 02:12:47 -112.762513 0.000001 Minimization converged after 15 steps. Pressure: -24.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:12:53 -113.282701 0.026011 LBFGSLineSearch: 1 02:12:54 -113.282720 0.030178 LBFGSLineSearch: 2 02:12:54 -113.282735 0.050464 LBFGSLineSearch: 3 02:12:54 -113.282860 0.033772 LBFGSLineSearch: 4 02:12:55 -113.282865 0.034012 LBFGSLineSearch: 5 02:12:55 -113.282899 0.015666 LBFGSLineSearch: 6 02:12:55 -113.282912 0.005227 LBFGSLineSearch: 7 02:12:56 -113.282915 0.001859 LBFGSLineSearch: 8 02:12:56 -113.282915 0.001305 LBFGSLineSearch: 9 02:12:56 -113.282915 0.001082 LBFGSLineSearch: 10 02:12:57 -113.282916 0.000779 LBFGSLineSearch: 11 02:12:57 -113.282916 0.000683 LBFGSLineSearch: 12 02:12:57 -113.282916 0.000605 LBFGSLineSearch: 13 02:12:57 -113.282916 0.000381 LBFGSLineSearch: 14 02:12:57 -113.282916 0.000066 LBFGSLineSearch: 15 02:12:58 -113.282916 0.000002 Minimization converged after 15 steps. Pressure: -25.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:04 -113.803536 0.026033 LBFGSLineSearch: 1 02:13:04 -113.803555 0.030146 LBFGSLineSearch: 2 02:13:05 -113.803570 0.050368 LBFGSLineSearch: 3 02:13:05 -113.803697 0.034557 LBFGSLineSearch: 4 02:13:05 -113.803702 0.035263 LBFGSLineSearch: 5 02:13:05 -113.803736 0.017128 LBFGSLineSearch: 6 02:13:06 -113.803751 0.005590 LBFGSLineSearch: 7 02:13:06 -113.803754 0.001987 LBFGSLineSearch: 8 02:13:06 -113.803755 0.001364 LBFGSLineSearch: 9 02:13:07 -113.803755 0.001152 LBFGSLineSearch: 10 02:13:07 -113.803755 0.000839 LBFGSLineSearch: 11 02:13:08 -113.803755 0.000691 LBFGSLineSearch: 12 02:13:08 -113.803756 0.000689 LBFGSLineSearch: 13 02:13:08 -113.803756 0.000502 LBFGSLineSearch: 14 02:13:09 -113.803756 0.000089 LBFGSLineSearch: 15 02:13:09 -113.803756 0.000002 Minimization converged after 15 steps. Pressure: -25.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:15 -114.324816 0.026055 LBFGSLineSearch: 1 02:13:16 -114.324836 0.030118 LBFGSLineSearch: 2 02:13:16 -114.324851 0.050283 LBFGSLineSearch: 3 02:13:16 -114.324978 0.035237 LBFGSLineSearch: 4 02:13:16 -114.324983 0.036861 LBFGSLineSearch: 5 02:13:17 -114.325018 0.019801 LBFGSLineSearch: 6 02:13:17 -114.325036 0.005957 LBFGSLineSearch: 7 02:13:17 -114.325039 0.002172 LBFGSLineSearch: 8 02:13:18 -114.325040 0.001424 LBFGSLineSearch: 9 02:13:18 -114.325040 0.001229 LBFGSLineSearch: 10 02:13:19 -114.325040 0.001056 LBFGSLineSearch: 11 02:13:19 -114.325040 0.000854 LBFGSLineSearch: 12 02:13:19 -114.325040 0.000660 LBFGSLineSearch: 13 02:13:20 -114.325040 0.000712 LBFGSLineSearch: 14 02:13:20 -114.325040 0.000595 LBFGSLineSearch: 15 02:13:20 -114.325040 0.000287 LBFGSLineSearch: 16 02:13:20 -114.325040 0.000005 Minimization converged after 16 steps. Pressure: -26.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:27 -114.846551 0.026076 LBFGSLineSearch: 1 02:13:27 -114.846570 0.030111 LBFGSLineSearch: 2 02:13:27 -114.846585 0.050222 LBFGSLineSearch: 3 02:13:28 -114.846713 0.035874 LBFGSLineSearch: 4 02:13:28 -114.846719 0.038512 LBFGSLineSearch: 5 02:13:28 -114.846763 0.012762 LBFGSLineSearch: 6 02:13:28 -114.846778 0.002500 LBFGSLineSearch: 7 02:13:28 -114.846779 0.001954 LBFGSLineSearch: 8 02:13:29 -114.846779 0.002924 LBFGSLineSearch: 9 02:13:30 -114.846779 0.000990 LBFGSLineSearch: 10 02:13:30 -114.846780 0.002063 LBFGSLineSearch: 11 02:13:30 -114.846780 0.000002 Minimization converged after 11 steps. Pressure: -26.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:36 -115.368749 0.026099 LBFGSLineSearch: 1 02:13:36 -115.368769 0.030058 LBFGSLineSearch: 2 02:13:37 -115.368784 0.050024 LBFGSLineSearch: 3 02:13:37 -115.368912 0.036916 LBFGSLineSearch: 4 02:13:37 -115.368918 0.039508 LBFGSLineSearch: 5 02:13:37 -115.368955 0.022805 LBFGSLineSearch: 6 02:13:38 -115.368977 0.006710 LBFGSLineSearch: 7 02:13:38 -115.368981 0.002462 LBFGSLineSearch: 8 02:13:38 -115.368982 0.001565 LBFGSLineSearch: 9 02:13:39 -115.368982 0.001394 LBFGSLineSearch: 10 02:13:39 -115.368982 0.001219 LBFGSLineSearch: 11 02:13:39 -115.368983 0.000951 LBFGSLineSearch: 12 02:13:39 -115.368983 0.000652 LBFGSLineSearch: 13 02:13:40 -115.368983 0.000547 LBFGSLineSearch: 14 02:13:40 -115.368983 0.000187 LBFGSLineSearch: 15 02:13:40 -115.368983 0.000070 LBFGSLineSearch: 16 02:13:40 -115.368983 0.000002 Minimization converged after 16 steps. Pressure: -27.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:47 -115.891422 0.026122 LBFGSLineSearch: 1 02:13:47 -115.891442 0.030027 LBFGSLineSearch: 2 02:13:47 -115.891457 0.049950 LBFGSLineSearch: 3 02:13:48 -115.891586 0.037424 LBFGSLineSearch: 4 02:13:48 -115.891593 0.041619 LBFGSLineSearch: 5 02:13:48 -115.891641 0.013685 LBFGSLineSearch: 6 02:13:48 -115.891659 0.002591 LBFGSLineSearch: 7 02:13:48 -115.891660 0.002215 LBFGSLineSearch: 8 02:13:49 -115.891661 0.003380 LBFGSLineSearch: 9 02:13:49 -115.891661 0.000940 LBFGSLineSearch: 10 02:13:49 -115.891661 0.003103 LBFGSLineSearch: 11 02:13:50 -115.891661 0.000003 Minimization converged after 11 steps. Pressure: -27.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:13:56 -116.414581 0.026146 LBFGSLineSearch: 1 02:13:57 -116.414600 0.030000 LBFGSLineSearch: 2 02:13:57 -116.414615 0.049760 LBFGSLineSearch: 3 02:13:57 -116.414746 0.038396 LBFGSLineSearch: 4 02:13:57 -116.414753 0.042785 LBFGSLineSearch: 5 02:13:58 -116.414804 0.014172 LBFGSLineSearch: 6 02:13:58 -116.414823 0.002641 LBFGSLineSearch: 7 02:13:58 -116.414825 0.002355 LBFGSLineSearch: 8 02:13:58 -116.414825 0.003553 LBFGSLineSearch: 9 02:13:58 -116.414825 0.000887 LBFGSLineSearch: 10 02:13:59 -116.414826 0.003558 LBFGSLineSearch: 11 02:13:59 -116.414826 0.000118 LBFGSLineSearch: 12 02:13:59 -116.414826 0.000000 Minimization converged after 12 steps. Pressure: -28.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:05 -116.938237 0.026171 LBFGSLineSearch: 1 02:14:06 -116.938257 0.029944 LBFGSLineSearch: 2 02:14:06 -116.938272 0.049647 LBFGSLineSearch: 3 02:14:06 -116.938403 0.039098 LBFGSLineSearch: 4 02:14:07 -116.938410 0.044581 LBFGSLineSearch: 5 02:14:07 -116.938465 0.014670 LBFGSLineSearch: 6 02:14:08 -116.938486 0.002795 LBFGSLineSearch: 7 02:14:08 -116.938487 0.002510 LBFGSLineSearch: 8 02:14:08 -116.938487 0.003773 LBFGSLineSearch: 9 02:14:09 -116.938488 0.000836 LBFGSLineSearch: 10 02:14:09 -116.938489 0.004551 LBFGSLineSearch: 11 02:14:09 -116.938489 0.000388 LBFGSLineSearch: 12 02:14:09 -116.938489 0.000000 Minimization converged after 12 steps. Pressure: -28.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:16 -117.462405 0.026196 LBFGSLineSearch: 1 02:14:16 -117.462424 0.029913 LBFGSLineSearch: 2 02:14:17 -117.462439 0.049505 LBFGSLineSearch: 3 02:14:17 -117.462571 0.039804 LBFGSLineSearch: 4 02:14:17 -117.462579 0.046508 LBFGSLineSearch: 5 02:14:18 -117.462637 0.015181 LBFGSLineSearch: 6 02:14:18 -117.462660 0.002925 LBFGSLineSearch: 7 02:14:18 -117.462661 0.002675 LBFGSLineSearch: 8 02:14:18 -117.462661 0.003955 LBFGSLineSearch: 9 02:14:19 -117.462662 0.000949 LBFGSLineSearch: 10 02:14:19 -117.462663 0.005454 LBFGSLineSearch: 11 02:14:19 -117.462663 0.000638 LBFGSLineSearch: 12 02:14:19 -117.462663 0.000000 Minimization converged after 12 steps. Pressure: -29.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:25 -117.987097 0.026222 LBFGSLineSearch: 1 02:14:25 -117.987117 0.029879 LBFGSLineSearch: 2 02:14:26 -117.987132 0.049347 LBFGSLineSearch: 3 02:14:26 -117.987264 0.040562 LBFGSLineSearch: 4 02:14:26 -117.987273 0.048337 LBFGSLineSearch: 5 02:14:27 -117.987334 0.015720 LBFGSLineSearch: 6 02:14:27 -117.987359 0.003086 LBFGSLineSearch: 7 02:14:27 -117.987361 0.002862 LBFGSLineSearch: 8 02:14:28 -117.987361 0.004186 LBFGSLineSearch: 9 02:14:28 -117.987362 0.001015 LBFGSLineSearch: 10 02:14:28 -117.987362 0.002712 LBFGSLineSearch: 11 02:14:28 -117.987363 0.001739 LBFGSLineSearch: 12 02:14:28 -117.987363 0.000187 LBFGSLineSearch: 13 02:14:29 -117.987363 0.000002 Minimization converged after 13 steps. Pressure: -29.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:35 -118.512331 0.026249 LBFGSLineSearch: 1 02:14:35 -118.512350 0.029870 LBFGSLineSearch: 2 02:14:36 -118.512365 0.049203 LBFGSLineSearch: 3 02:14:36 -118.512498 0.041278 LBFGSLineSearch: 4 02:14:36 -118.512508 0.050380 LBFGSLineSearch: 5 02:14:36 -118.512573 0.016279 LBFGSLineSearch: 6 02:14:37 -118.512600 0.003247 LBFGSLineSearch: 7 02:14:37 -118.512602 0.003073 LBFGSLineSearch: 8 02:14:37 -118.512602 0.004466 LBFGSLineSearch: 9 02:14:37 -118.512603 0.000999 LBFGSLineSearch: 10 02:14:38 -118.512604 0.001049 LBFGSLineSearch: 11 02:14:38 -118.512604 0.001608 LBFGSLineSearch: 12 02:14:38 -118.512604 0.000005 Minimization converged after 12 steps. Pressure: -30.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:44 -119.038122 0.026278 LBFGSLineSearch: 1 02:14:44 -119.038142 0.029790 LBFGSLineSearch: 2 02:14:44 -119.038157 0.048927 LBFGSLineSearch: 3 02:14:45 -119.038290 0.042203 LBFGSLineSearch: 4 02:14:45 -119.038301 0.051936 LBFGSLineSearch: 5 02:14:45 -119.038370 0.016908 LBFGSLineSearch: 6 02:14:45 -119.038400 0.003503 LBFGSLineSearch: 7 02:14:45 -119.038402 0.003329 LBFGSLineSearch: 8 02:14:46 -119.038402 0.004916 LBFGSLineSearch: 9 02:14:46 -119.038404 0.002025 LBFGSLineSearch: 10 02:14:46 -119.038405 0.000940 LBFGSLineSearch: 11 02:14:46 -119.038405 0.000930 LBFGSLineSearch: 12 02:14:46 -119.038405 0.000364 LBFGSLineSearch: 13 02:14:47 -119.038405 0.000000 Minimization converged after 13 steps. Pressure: -30.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:14:53 -119.564493 0.026304 LBFGSLineSearch: 1 02:14:54 -119.564513 0.029782 LBFGSLineSearch: 2 02:14:54 -119.564527 0.048819 LBFGSLineSearch: 3 02:14:54 -119.564661 0.042783 LBFGSLineSearch: 4 02:14:54 -119.564672 0.054555 LBFGSLineSearch: 5 02:14:55 -119.564747 0.017537 LBFGSLineSearch: 6 02:14:55 -119.564780 0.003809 LBFGSLineSearch: 7 02:14:55 -119.564782 0.003625 LBFGSLineSearch: 8 02:14:56 -119.564783 0.005686 LBFGSLineSearch: 9 02:14:56 -119.564787 0.002629 LBFGSLineSearch: 10 02:14:56 -119.564787 0.000950 LBFGSLineSearch: 11 02:14:56 -119.564787 0.002385 LBFGSLineSearch: 12 02:14:56 -119.564787 0.000000 Minimization converged after 12 steps. Pressure: -31.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:03 -120.091466 0.026334 LBFGSLineSearch: 1 02:15:04 -120.091486 0.029750 LBFGSLineSearch: 2 02:15:04 -120.091500 0.048600 LBFGSLineSearch: 3 02:15:04 -120.091634 0.043490 LBFGSLineSearch: 4 02:15:04 -120.091647 0.056950 LBFGSLineSearch: 5 02:15:05 -120.091726 0.018247 LBFGSLineSearch: 6 02:15:05 -120.091763 0.004152 LBFGSLineSearch: 7 02:15:05 -120.091766 0.003997 LBFGSLineSearch: 8 02:15:05 -120.091767 0.006875 LBFGSLineSearch: 9 02:15:06 -120.091772 0.003294 LBFGSLineSearch: 10 02:15:06 -120.091772 0.000460 LBFGSLineSearch: 11 02:15:06 -120.091772 0.002798 LBFGSLineSearch: 12 02:15:06 -120.091772 0.000184 LBFGSLineSearch: 13 02:15:06 -120.091772 0.000000 Minimization converged after 13 steps. Pressure: -31.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:12 -120.619070 0.026365 LBFGSLineSearch: 1 02:15:13 -120.619090 0.029721 LBFGSLineSearch: 2 02:15:13 -120.619104 0.048373 LBFGSLineSearch: 3 02:15:13 -120.619239 0.044208 LBFGSLineSearch: 4 02:15:13 -120.619252 0.059387 LBFGSLineSearch: 5 02:15:13 -120.619338 0.019030 LBFGSLineSearch: 6 02:15:14 -120.619380 0.004570 LBFGSLineSearch: 7 02:15:14 -120.619383 0.004482 LBFGSLineSearch: 8 02:15:14 -120.619384 0.008730 LBFGSLineSearch: 9 02:15:14 -120.619390 0.002957 LBFGSLineSearch: 10 02:15:14 -120.619391 0.001864 LBFGSLineSearch: 11 02:15:14 -120.619392 0.001855 LBFGSLineSearch: 12 02:15:15 -120.619392 0.000671 LBFGSLineSearch: 13 02:15:15 -120.619392 0.000002 Minimization converged after 13 steps. Pressure: -32.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:21 -121.147342 0.026398 LBFGSLineSearch: 1 02:15:21 -121.147362 0.029674 LBFGSLineSearch: 2 02:15:22 -121.147376 0.048081 LBFGSLineSearch: 3 02:15:22 -121.147511 0.044937 LBFGSLineSearch: 4 02:15:22 -121.147525 0.062032 LBFGSLineSearch: 5 02:15:22 -121.147618 0.019930 LBFGSLineSearch: 6 02:15:22 -121.147666 0.005102 LBFGSLineSearch: 7 02:15:23 -121.147670 0.005151 LBFGSLineSearch: 8 02:15:23 -121.147673 0.011463 LBFGSLineSearch: 9 02:15:23 -121.147681 0.003103 LBFGSLineSearch: 10 02:15:23 -121.147682 0.003701 LBFGSLineSearch: 11 02:15:23 -121.147684 0.004255 LBFGSLineSearch: 12 02:15:23 -121.147686 0.000059 LBFGSLineSearch: 13 02:15:23 -121.147686 0.000007 Minimization converged after 13 steps. Pressure: -32.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:29 -121.676334 0.026435 LBFGSLineSearch: 1 02:15:29 -121.676354 0.029661 LBFGSLineSearch: 2 02:15:30 -121.676368 0.047737 LBFGSLineSearch: 3 02:15:30 -121.676539 0.044426 LBFGSLineSearch: 4 02:15:30 -121.676547 0.048875 LBFGSLineSearch: 5 02:15:31 -121.676641 0.015795 LBFGSLineSearch: 6 02:15:31 -121.676673 0.008868 LBFGSLineSearch: 7 02:15:31 -121.676680 0.004452 LBFGSLineSearch: 8 02:15:31 -121.676683 0.005047 LBFGSLineSearch: 9 02:15:32 -121.676687 0.005256 LBFGSLineSearch: 10 02:15:32 -121.676697 0.003708 LBFGSLineSearch: 11 02:15:32 -121.676701 0.004383 LBFGSLineSearch: 12 02:15:32 -121.676704 0.005676 LBFGSLineSearch: 13 02:15:32 -121.676710 0.003965 LBFGSLineSearch: 14 02:15:33 -121.676711 0.001186 LBFGSLineSearch: 15 02:15:33 -121.676711 0.000017 LBFGSLineSearch: 16 02:15:33 -121.676711 0.000000 Minimization converged after 16 steps. Pressure: -33.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:39 -122.206129 0.026471 LBFGSLineSearch: 1 02:15:39 -122.206149 0.029644 LBFGSLineSearch: 2 02:15:39 -122.206163 0.047446 LBFGSLineSearch: 3 02:15:40 -122.206339 0.045578 LBFGSLineSearch: 4 02:15:40 -122.206347 0.051773 LBFGSLineSearch: 5 02:15:40 -122.206452 0.017071 LBFGSLineSearch: 6 02:15:41 -122.206492 0.010103 LBFGSLineSearch: 7 02:15:41 -122.206503 0.005459 LBFGSLineSearch: 8 02:15:41 -122.206510 0.007447 LBFGSLineSearch: 9 02:15:41 -122.206524 0.005891 LBFGSLineSearch: 10 02:15:42 -122.206537 0.008159 LBFGSLineSearch: 11 02:15:42 -122.206544 0.010121 LBFGSLineSearch: 12 02:15:42 -122.206566 0.004345 LBFGSLineSearch: 13 02:15:42 -122.206566 0.000415 LBFGSLineSearch: 14 02:15:43 -122.206566 0.000016 LBFGSLineSearch: 15 02:15:43 -122.206566 0.000001 Minimization converged after 15 steps. Pressure: -33.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:15:49 -122.736893 0.026516 LBFGSLineSearch: 1 02:15:50 -122.736913 0.029653 LBFGSLineSearch: 2 02:15:50 -122.736927 0.047003 LBFGSLineSearch: 3 02:15:50 -122.737108 0.046968 LBFGSLineSearch: 4 02:15:51 -122.737117 0.055439 LBFGSLineSearch: 5 02:15:51 -122.737240 0.018811 LBFGSLineSearch: 6 02:15:52 -122.737295 0.012234 LBFGSLineSearch: 7 02:15:52 -122.737314 0.008430 LBFGSLineSearch: 8 02:15:52 -122.737332 0.011886 LBFGSLineSearch: 9 02:15:53 -122.737370 0.008927 LBFGSLineSearch: 10 02:15:53 -122.737399 0.012113 LBFGSLineSearch: 11 02:15:53 -122.737420 0.017848 LBFGSLineSearch: 12 02:15:53 -122.737497 0.009197 LBFGSLineSearch: 13 02:15:54 -122.737501 0.000776 LBFGSLineSearch: 14 02:15:54 -122.737501 0.000364 LBFGSLineSearch: 15 02:15:54 -122.737501 0.000115 LBFGSLineSearch: 16 02:15:54 -122.737501 0.000007 Minimization converged after 16 steps. Pressure: -34.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:00 -123.269219 0.026590 LBFGSLineSearch: 1 02:16:01 -123.269239 0.029760 LBFGSLineSearch: 2 02:16:01 -123.269254 0.046227 LBFGSLineSearch: 3 02:16:01 -123.269442 0.048707 LBFGSLineSearch: 4 02:16:01 -123.269454 0.061411 LBFGSLineSearch: 5 02:16:02 -123.269613 0.022059 LBFGSLineSearch: 6 02:16:02 -123.269726 0.018429 LBFGSLineSearch: 7 02:16:02 -123.269818 0.023204 LBFGSLineSearch: 8 02:16:02 -123.270058 0.031142 LBFGSLineSearch: 9 02:16:03 -125.120298 2.490039 LBFGSLineSearch: 10 02:16:03 -125.120305 2.487762 LBFGSLineSearch: 11 02:16:03 -125.843842 2.775432 LBFGSLineSearch: 12 02:16:03 -126.610659 2.636834 LBFGSLineSearch: 13 02:16:04 -126.767953 2.848893 LBFGSLineSearch: 14 02:16:04 -126.936317 5.321387 LBFGSLineSearch: 15 02:16:04 -127.469078 3.043900 LBFGSLineSearch: 16 02:16:04 -127.604571 1.038083 LBFGSLineSearch: 17 02:16:05 -127.703872 1.016488 LBFGSLineSearch: 18 02:16:05 -127.751761 0.955583 LBFGSLineSearch: 19 02:16:05 -127.778401 0.846065 LBFGSLineSearch: 20 02:16:05 -127.847982 1.282847 LBFGSLineSearch: 21 02:16:05 -127.884201 0.409180 LBFGSLineSearch: 22 02:16:06 -127.889728 0.128710 LBFGSLineSearch: 23 02:16:06 -127.890289 0.008950 LBFGSLineSearch: 24 02:16:06 -127.890292 0.001806 LBFGSLineSearch: 25 02:16:07 -127.890292 0.000071 LBFGSLineSearch: 26 02:16:07 -127.890292 0.000005 Minimization converged after 26 steps. Pressure: -34.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:13 -128.491075 0.030044 LBFGSLineSearch: 1 02:16:13 -128.491102 0.047665 LBFGSLineSearch: 2 02:16:13 -128.491205 0.079401 LBFGSLineSearch: 3 02:16:14 -128.491246 0.020393 LBFGSLineSearch: 4 02:16:14 -128.491253 0.005723 LBFGSLineSearch: 5 02:16:14 -128.491259 0.008938 LBFGSLineSearch: 6 02:16:14 -128.491260 0.006101 LBFGSLineSearch: 7 02:16:14 -128.491262 0.005604 LBFGSLineSearch: 8 02:16:14 -128.491265 0.005622 LBFGSLineSearch: 9 02:16:14 -128.491266 0.001574 LBFGSLineSearch: 10 02:16:15 -128.491267 0.001311 LBFGSLineSearch: 11 02:16:15 -128.491267 0.001466 LBFGSLineSearch: 12 02:16:15 -128.491267 0.000876 LBFGSLineSearch: 13 02:16:15 -128.491267 0.000452 LBFGSLineSearch: 14 02:16:15 -128.491267 0.000388 LBFGSLineSearch: 15 02:16:15 -128.491267 0.000200 LBFGSLineSearch: 16 02:16:15 -128.491267 0.000020 LBFGSLineSearch: 17 02:16:15 -128.491267 0.000004 Minimization converged after 17 steps. Pressure: -35.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:21 -129.092435 0.030057 LBFGSLineSearch: 1 02:16:22 -129.092463 0.047581 LBFGSLineSearch: 2 02:16:22 -129.092567 0.079864 LBFGSLineSearch: 3 02:16:22 -129.092608 0.020433 LBFGSLineSearch: 4 02:16:23 -129.092616 0.005807 LBFGSLineSearch: 5 02:16:23 -129.092621 0.009048 LBFGSLineSearch: 6 02:16:23 -129.092623 0.006125 LBFGSLineSearch: 7 02:16:23 -129.092624 0.005662 LBFGSLineSearch: 8 02:16:24 -129.092628 0.005613 LBFGSLineSearch: 9 02:16:24 -129.092629 0.001561 LBFGSLineSearch: 10 02:16:25 -129.092629 0.001248 LBFGSLineSearch: 11 02:16:25 -129.092629 0.001368 LBFGSLineSearch: 12 02:16:25 -129.092630 0.000803 LBFGSLineSearch: 13 02:16:25 -129.092630 0.000453 LBFGSLineSearch: 14 02:16:25 -129.092630 0.000377 LBFGSLineSearch: 15 02:16:25 -129.092630 0.000163 LBFGSLineSearch: 16 02:16:25 -129.092630 0.000014 LBFGSLineSearch: 17 02:16:25 -129.092630 0.000004 Minimization converged after 17 steps. Pressure: -35.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:32 -129.694188 0.030077 LBFGSLineSearch: 1 02:16:32 -129.694215 0.047563 LBFGSLineSearch: 2 02:16:32 -129.694320 0.080402 LBFGSLineSearch: 3 02:16:33 -129.694362 0.020402 LBFGSLineSearch: 4 02:16:33 -129.694370 0.005898 LBFGSLineSearch: 5 02:16:33 -129.694376 0.009156 LBFGSLineSearch: 6 02:16:33 -129.694377 0.006149 LBFGSLineSearch: 7 02:16:33 -129.694379 0.005746 LBFGSLineSearch: 8 02:16:34 -129.694382 0.005588 LBFGSLineSearch: 9 02:16:34 -129.694383 0.001527 LBFGSLineSearch: 10 02:16:34 -129.694384 0.001215 LBFGSLineSearch: 11 02:16:34 -129.694384 0.001277 LBFGSLineSearch: 12 02:16:34 -129.694384 0.000728 LBFGSLineSearch: 13 02:16:35 -129.694384 0.000451 LBFGSLineSearch: 14 02:16:35 -129.694384 0.000368 LBFGSLineSearch: 15 02:16:35 -129.694384 0.000116 LBFGSLineSearch: 16 02:16:35 -129.694384 0.000010 LBFGSLineSearch: 17 02:16:35 -129.694384 0.000004 Minimization converged after 17 steps. Pressure: -36.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:41 -130.296336 0.030097 LBFGSLineSearch: 1 02:16:42 -130.296364 0.047551 LBFGSLineSearch: 2 02:16:42 -130.296470 0.081034 LBFGSLineSearch: 3 02:16:42 -130.296512 0.020382 LBFGSLineSearch: 4 02:16:43 -130.296523 0.018681 LBFGSLineSearch: 5 02:16:43 -130.296528 0.004199 LBFGSLineSearch: 6 02:16:43 -130.296531 0.003980 LBFGSLineSearch: 7 02:16:43 -130.296533 0.003014 LBFGSLineSearch: 8 02:16:44 -130.296535 0.001279 LBFGSLineSearch: 9 02:16:44 -130.296535 0.000791 LBFGSLineSearch: 10 02:16:44 -130.296535 0.000104 LBFGSLineSearch: 11 02:16:44 -130.296535 0.000000 Minimization converged after 11 steps. Pressure: -36.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:16:50 -130.898886 0.030118 LBFGSLineSearch: 1 02:16:51 -130.898914 0.047588 LBFGSLineSearch: 2 02:16:51 -130.899021 0.081728 LBFGSLineSearch: 3 02:16:51 -130.899064 0.020255 LBFGSLineSearch: 4 02:16:52 -130.899075 0.019137 LBFGSLineSearch: 5 02:16:52 -130.899081 0.004218 LBFGSLineSearch: 6 02:16:52 -130.899083 0.004019 LBFGSLineSearch: 7 02:16:52 -130.899086 0.003115 LBFGSLineSearch: 8 02:16:53 -130.899087 0.001310 LBFGSLineSearch: 9 02:16:53 -130.899088 0.000754 LBFGSLineSearch: 10 02:16:53 -130.899088 0.000095 LBFGSLineSearch: 11 02:16:54 -130.899088 0.000000 Minimization converged after 11 steps. Pressure: -37.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:00 -131.501842 0.030138 LBFGSLineSearch: 1 02:17:00 -131.501870 0.047577 LBFGSLineSearch: 2 02:17:00 -131.501978 0.082397 LBFGSLineSearch: 3 02:17:00 -131.502022 0.020203 LBFGSLineSearch: 4 02:17:01 -131.502033 0.019577 LBFGSLineSearch: 5 02:17:01 -131.502039 0.004240 LBFGSLineSearch: 6 02:17:01 -131.502041 0.004057 LBFGSLineSearch: 7 02:17:01 -131.502044 0.003206 LBFGSLineSearch: 8 02:17:02 -131.502046 0.001343 LBFGSLineSearch: 9 02:17:02 -131.502046 0.000711 LBFGSLineSearch: 10 02:17:02 -131.502046 0.000111 LBFGSLineSearch: 11 02:17:02 -131.502046 0.000000 Minimization converged after 11 steps. Pressure: -37.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:08 -132.105209 0.030158 LBFGSLineSearch: 1 02:17:08 -132.105237 0.047564 LBFGSLineSearch: 2 02:17:09 -132.105346 0.083085 LBFGSLineSearch: 3 02:17:09 -132.105391 0.020152 LBFGSLineSearch: 4 02:17:09 -132.105403 0.020089 LBFGSLineSearch: 5 02:17:09 -132.105408 0.004250 LBFGSLineSearch: 6 02:17:09 -132.105411 0.004143 LBFGSLineSearch: 7 02:17:09 -132.105414 0.003288 LBFGSLineSearch: 8 02:17:09 -132.105415 0.001372 LBFGSLineSearch: 9 02:17:10 -132.105416 0.000661 LBFGSLineSearch: 10 02:17:10 -132.105416 0.000104 LBFGSLineSearch: 11 02:17:10 -132.105416 0.000000 Minimization converged after 11 steps. Pressure: -38.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:16 -132.708993 0.030179 LBFGSLineSearch: 1 02:17:17 -132.709021 0.047552 LBFGSLineSearch: 2 02:17:17 -132.709130 0.083792 LBFGSLineSearch: 3 02:17:17 -132.709176 0.020106 LBFGSLineSearch: 4 02:17:17 -132.709188 0.020615 LBFGSLineSearch: 5 02:17:17 -132.709194 0.004266 LBFGSLineSearch: 6 02:17:17 -132.709197 0.004212 LBFGSLineSearch: 7 02:17:17 -132.709200 0.003361 LBFGSLineSearch: 8 02:17:18 -132.709201 0.001400 LBFGSLineSearch: 9 02:17:18 -132.709202 0.000603 LBFGSLineSearch: 10 02:17:18 -132.709202 0.000082 LBFGSLineSearch: 11 02:17:19 -132.709202 0.000000 Minimization converged after 11 steps. Pressure: -38.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:25 -133.313198 0.030200 LBFGSLineSearch: 1 02:17:25 -133.313226 0.047545 LBFGSLineSearch: 2 02:17:25 -133.313337 0.084517 LBFGSLineSearch: 3 02:17:25 -133.313384 0.020036 LBFGSLineSearch: 4 02:17:25 -133.313396 0.021134 LBFGSLineSearch: 5 02:17:26 -133.313402 0.004293 LBFGSLineSearch: 6 02:17:26 -133.313405 0.004244 LBFGSLineSearch: 7 02:17:26 -133.313408 0.003421 LBFGSLineSearch: 8 02:17:26 -133.313410 0.001428 LBFGSLineSearch: 9 02:17:26 -133.313410 0.000537 LBFGSLineSearch: 10 02:17:26 -133.313410 0.000245 LBFGSLineSearch: 11 02:17:26 -133.313410 0.000039 LBFGSLineSearch: 12 02:17:26 -133.313410 0.000000 Minimization converged after 12 steps. Pressure: -39.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:32 -133.917831 0.030221 LBFGSLineSearch: 1 02:17:32 -133.917860 0.047535 LBFGSLineSearch: 2 02:17:33 -133.917971 0.085264 LBFGSLineSearch: 3 02:17:33 -133.918019 0.019967 LBFGSLineSearch: 4 02:17:33 -133.918032 0.021728 LBFGSLineSearch: 5 02:17:33 -133.918038 0.004306 LBFGSLineSearch: 6 02:17:33 -133.918041 0.004331 LBFGSLineSearch: 7 02:17:33 -133.918044 0.003468 LBFGSLineSearch: 8 02:17:33 -133.918046 0.001455 LBFGSLineSearch: 9 02:17:34 -133.918046 0.000462 LBFGSLineSearch: 10 02:17:34 -133.918046 0.000173 LBFGSLineSearch: 11 02:17:34 -133.918046 0.000001 Minimization converged after 11 steps. Pressure: -39.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:40 -134.522898 0.030243 LBFGSLineSearch: 1 02:17:40 -134.522927 0.047542 LBFGSLineSearch: 2 02:17:40 -134.523039 0.086035 LBFGSLineSearch: 3 02:17:40 -134.523088 0.019880 LBFGSLineSearch: 4 02:17:40 -134.523102 0.022355 LBFGSLineSearch: 5 02:17:40 -134.523108 0.004316 LBFGSLineSearch: 6 02:17:40 -134.523111 0.004430 LBFGSLineSearch: 7 02:17:40 -134.523114 0.003501 LBFGSLineSearch: 8 02:17:40 -134.523116 0.001480 LBFGSLineSearch: 9 02:17:40 -134.523116 0.000380 LBFGSLineSearch: 10 02:17:41 -134.523117 0.000092 LBFGSLineSearch: 11 02:17:41 -134.523117 0.000002 Minimization converged after 11 steps. Pressure: -40.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:46 -135.128406 0.030265 LBFGSLineSearch: 1 02:17:47 -135.128434 0.047537 LBFGSLineSearch: 2 02:17:47 -135.128548 0.086823 LBFGSLineSearch: 3 02:17:47 -135.128598 0.019823 LBFGSLineSearch: 4 02:17:47 -135.128612 0.022981 LBFGSLineSearch: 5 02:17:47 -135.128619 0.004341 LBFGSLineSearch: 6 02:17:47 -135.128621 0.004487 LBFGSLineSearch: 7 02:17:47 -135.128625 0.003516 LBFGSLineSearch: 8 02:17:47 -135.128627 0.001502 LBFGSLineSearch: 9 02:17:47 -135.128627 0.000289 LBFGSLineSearch: 10 02:17:48 -135.128627 0.000131 LBFGSLineSearch: 11 02:17:48 -135.128627 0.000000 Minimization converged after 11 steps. Pressure: -40.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:17:53 -135.734360 0.030287 LBFGSLineSearch: 1 02:17:54 -135.734388 0.047513 LBFGSLineSearch: 2 02:17:54 -135.734503 0.087639 LBFGSLineSearch: 3 02:17:54 -135.734555 0.019762 LBFGSLineSearch: 4 02:17:54 -135.734569 0.023654 LBFGSLineSearch: 5 02:17:55 -135.734576 0.004365 LBFGSLineSearch: 6 02:17:55 -135.734579 0.004558 LBFGSLineSearch: 7 02:17:55 -135.734582 0.003512 LBFGSLineSearch: 8 02:17:55 -135.734584 0.001523 LBFGSLineSearch: 9 02:17:55 -135.734585 0.000189 LBFGSLineSearch: 10 02:17:56 -135.734585 0.000108 LBFGSLineSearch: 11 02:17:56 -135.734585 0.000000 Minimization converged after 11 steps. Pressure: -41.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:02 -136.340769 0.030309 LBFGSLineSearch: 1 02:18:02 -136.340797 0.047507 LBFGSLineSearch: 2 02:18:02 -136.340913 0.088485 LBFGSLineSearch: 3 02:18:02 -136.340966 0.019695 LBFGSLineSearch: 4 02:18:02 -136.340981 0.024393 LBFGSLineSearch: 5 02:18:03 -136.340988 0.004383 LBFGSLineSearch: 6 02:18:03 -136.340991 0.004654 LBFGSLineSearch: 7 02:18:03 -136.340995 0.003511 LBFGSLineSearch: 8 02:18:03 -136.340996 0.001542 LBFGSLineSearch: 9 02:18:03 -136.340997 0.000082 LBFGSLineSearch: 10 02:18:04 -136.340997 0.000079 LBFGSLineSearch: 11 02:18:04 -136.340997 0.000000 Minimization converged after 11 steps. Pressure: -41.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:10 -136.947639 0.030332 LBFGSLineSearch: 1 02:18:10 -136.947667 0.047500 LBFGSLineSearch: 2 02:18:10 -136.947784 0.089359 LBFGSLineSearch: 3 02:18:10 -136.947838 0.019588 LBFGSLineSearch: 4 02:18:10 -136.947855 0.025122 LBFGSLineSearch: 5 02:18:11 -136.947862 0.004413 LBFGSLineSearch: 6 02:18:11 -136.947865 0.004712 LBFGSLineSearch: 7 02:18:11 -136.947869 0.003554 LBFGSLineSearch: 8 02:18:11 -136.947870 0.002175 LBFGSLineSearch: 9 02:18:11 -136.947871 0.001104 LBFGSLineSearch: 10 02:18:11 -136.947871 0.000707 LBFGSLineSearch: 11 02:18:11 -136.947871 0.000033 LBFGSLineSearch: 12 02:18:11 -136.947871 0.000022 LBFGSLineSearch: 13 02:18:12 -136.947871 0.000000 Minimization converged after 13 steps. Pressure: -42.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:18 -137.554979 0.030355 LBFGSLineSearch: 1 02:18:18 -137.555007 0.047498 LBFGSLineSearch: 2 02:18:18 -137.555126 0.090263 LBFGSLineSearch: 3 02:18:18 -137.555181 0.019506 LBFGSLineSearch: 4 02:18:18 -137.555198 0.025960 LBFGSLineSearch: 5 02:18:18 -137.555206 0.004432 LBFGSLineSearch: 6 02:18:19 -137.555209 0.004816 LBFGSLineSearch: 7 02:18:19 -137.555213 0.003540 LBFGSLineSearch: 8 02:18:19 -137.555214 0.002125 LBFGSLineSearch: 9 02:18:19 -137.555215 0.001112 LBFGSLineSearch: 10 02:18:19 -137.555215 0.000687 LBFGSLineSearch: 11 02:18:19 -137.555215 0.000216 LBFGSLineSearch: 12 02:18:20 -137.555215 0.000101 LBFGSLineSearch: 13 02:18:20 -137.555215 0.000069 LBFGSLineSearch: 14 02:18:20 -137.555215 0.000000 Minimization converged after 14 steps. Pressure: -42.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:26 -138.162797 0.030379 LBFGSLineSearch: 1 02:18:26 -138.162826 0.047493 LBFGSLineSearch: 2 02:18:26 -138.162945 0.091201 LBFGSLineSearch: 3 02:18:26 -138.163002 0.019405 LBFGSLineSearch: 4 02:18:26 -138.163020 0.026793 LBFGSLineSearch: 5 02:18:27 -138.163027 0.011096 LBFGSLineSearch: 6 02:18:27 -138.163029 0.004546 LBFGSLineSearch: 7 02:18:27 -138.163031 0.010281 LBFGSLineSearch: 8 02:18:27 -138.163036 0.004301 LBFGSLineSearch: 9 02:18:27 -138.163038 0.001205 LBFGSLineSearch: 10 02:18:27 -138.163038 0.000246 LBFGSLineSearch: 11 02:18:27 -138.163038 0.000222 LBFGSLineSearch: 12 02:18:27 -138.163038 0.000002 Minimization converged after 12 steps. Pressure: -43.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:33 -138.771103 0.030404 LBFGSLineSearch: 1 02:18:33 -138.771132 0.047512 LBFGSLineSearch: 2 02:18:33 -138.771253 0.092205 LBFGSLineSearch: 3 02:18:33 -138.771311 0.019236 LBFGSLineSearch: 4 02:18:33 -138.771330 0.027751 LBFGSLineSearch: 5 02:18:33 -138.771337 0.011229 LBFGSLineSearch: 6 02:18:34 -138.771339 0.004582 LBFGSLineSearch: 7 02:18:34 -138.771342 0.010440 LBFGSLineSearch: 8 02:18:34 -138.771347 0.004621 LBFGSLineSearch: 9 02:18:34 -138.771348 0.001236 LBFGSLineSearch: 10 02:18:34 -138.771348 0.000360 LBFGSLineSearch: 11 02:18:34 -138.771348 0.000144 LBFGSLineSearch: 12 02:18:34 -138.771348 0.000004 Minimization converged after 12 steps. Pressure: -43.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:40 -139.379906 0.030429 LBFGSLineSearch: 1 02:18:40 -139.379934 0.047533 LBFGSLineSearch: 2 02:18:40 -139.380057 0.093239 LBFGSLineSearch: 3 02:18:40 -139.380117 0.019108 LBFGSLineSearch: 4 02:18:41 -139.380137 0.028712 LBFGSLineSearch: 5 02:18:41 -139.380144 0.011391 LBFGSLineSearch: 6 02:18:41 -139.380147 0.004624 LBFGSLineSearch: 7 02:18:41 -139.380149 0.010608 LBFGSLineSearch: 8 02:18:41 -139.380154 0.004931 LBFGSLineSearch: 9 02:18:42 -139.380156 0.001266 LBFGSLineSearch: 10 02:18:42 -139.380156 0.000474 LBFGSLineSearch: 11 02:18:42 -139.380156 0.000214 LBFGSLineSearch: 12 02:18:42 -139.380156 0.000038 LBFGSLineSearch: 13 02:18:42 -139.380156 0.000000 Minimization converged after 13 steps. Pressure: -44.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:48 -139.989216 0.030453 LBFGSLineSearch: 1 02:18:48 -139.989245 0.047492 LBFGSLineSearch: 2 02:18:48 -139.989369 0.094241 LBFGSLineSearch: 3 02:18:49 -139.989430 0.019073 LBFGSLineSearch: 4 02:18:49 -139.989452 0.029738 LBFGSLineSearch: 5 02:18:49 -139.989460 0.011613 LBFGSLineSearch: 6 02:18:49 -139.989462 0.004672 LBFGSLineSearch: 7 02:18:49 -139.989465 0.010770 LBFGSLineSearch: 8 02:18:49 -139.989470 0.005230 LBFGSLineSearch: 9 02:18:49 -139.989472 0.001295 LBFGSLineSearch: 10 02:18:50 -139.989472 0.000590 LBFGSLineSearch: 11 02:18:50 -139.989472 0.000278 LBFGSLineSearch: 12 02:18:50 -139.989472 0.000000 Minimization converged after 12 steps. Pressure: -44.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:18:56 -140.599046 0.030479 LBFGSLineSearch: 1 02:18:56 -140.599074 0.047492 LBFGSLineSearch: 2 02:18:56 -140.599200 0.095344 LBFGSLineSearch: 3 02:18:56 -140.599263 0.018894 LBFGSLineSearch: 4 02:18:57 -140.599286 0.030910 LBFGSLineSearch: 5 02:18:57 -140.599294 0.011766 LBFGSLineSearch: 6 02:18:57 -140.599297 0.004716 LBFGSLineSearch: 7 02:18:57 -140.599300 0.011002 LBFGSLineSearch: 8 02:18:57 -140.599305 0.005562 LBFGSLineSearch: 9 02:18:57 -140.599307 0.001335 LBFGSLineSearch: 10 02:18:58 -140.599307 0.000702 LBFGSLineSearch: 11 02:18:58 -140.599307 0.000315 LBFGSLineSearch: 12 02:18:58 -140.599307 0.000000 Minimization converged after 12 steps. Pressure: -45.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:04 -141.209406 0.030505 LBFGSLineSearch: 1 02:19:04 -141.209435 0.047489 LBFGSLineSearch: 2 02:19:04 -141.209562 0.096488 LBFGSLineSearch: 3 02:19:04 -141.209627 0.018777 LBFGSLineSearch: 4 02:19:05 -141.209652 0.032125 LBFGSLineSearch: 5 02:19:05 -141.209661 0.011966 LBFGSLineSearch: 6 02:19:05 -141.209664 0.004765 LBFGSLineSearch: 7 02:19:05 -141.209666 0.011250 LBFGSLineSearch: 8 02:19:05 -141.209672 0.005881 LBFGSLineSearch: 9 02:19:05 -141.209674 0.001402 LBFGSLineSearch: 10 02:19:05 -141.209674 0.000809 LBFGSLineSearch: 11 02:19:06 -141.209674 0.000376 LBFGSLineSearch: 12 02:19:06 -141.209674 0.000001 Minimization converged after 12 steps. Pressure: -45.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:11 -141.820311 0.030532 LBFGSLineSearch: 1 02:19:12 -141.820340 0.047491 LBFGSLineSearch: 2 02:19:12 -141.820469 0.097699 LBFGSLineSearch: 3 02:19:12 -141.820536 0.018598 LBFGSLineSearch: 4 02:19:12 -141.820563 0.033487 LBFGSLineSearch: 5 02:19:12 -141.820572 0.012135 LBFGSLineSearch: 6 02:19:12 -141.820575 0.004814 LBFGSLineSearch: 7 02:19:12 -141.820578 0.011558 LBFGSLineSearch: 8 02:19:12 -141.820583 0.006212 LBFGSLineSearch: 9 02:19:12 -141.820586 0.001605 LBFGSLineSearch: 10 02:19:12 -141.820586 0.000911 LBFGSLineSearch: 11 02:19:13 -141.820586 0.000433 LBFGSLineSearch: 12 02:19:13 -141.820586 0.000001 Minimization converged after 12 steps. Pressure: -46.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:19 -142.431776 0.030559 LBFGSLineSearch: 1 02:19:19 -142.431805 0.047493 LBFGSLineSearch: 2 02:19:19 -142.431936 0.098958 LBFGSLineSearch: 3 02:19:20 -142.432005 0.018439 LBFGSLineSearch: 4 02:19:20 -142.432034 0.034899 LBFGSLineSearch: 5 02:19:20 -142.432044 0.012333 LBFGSLineSearch: 6 02:19:20 -142.432047 0.004869 LBFGSLineSearch: 7 02:19:20 -142.432050 0.011913 LBFGSLineSearch: 8 02:19:21 -142.432055 0.006535 LBFGSLineSearch: 9 02:19:21 -142.432058 0.001805 LBFGSLineSearch: 10 02:19:21 -142.432058 0.001006 LBFGSLineSearch: 11 02:19:21 -142.432059 0.000518 LBFGSLineSearch: 12 02:19:21 -142.432059 0.000001 Minimization converged after 12 steps. Pressure: -46.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:27 -143.043816 0.030588 LBFGSLineSearch: 1 02:19:27 -143.043845 0.047494 LBFGSLineSearch: 2 02:19:27 -143.043978 0.100296 LBFGSLineSearch: 3 02:19:28 -143.044049 0.018256 LBFGSLineSearch: 4 02:19:28 -143.044081 0.036425 LBFGSLineSearch: 5 02:19:28 -143.044092 0.012532 LBFGSLineSearch: 6 02:19:28 -143.044095 0.004926 LBFGSLineSearch: 7 02:19:28 -143.044098 0.012333 LBFGSLineSearch: 8 02:19:28 -143.044104 0.006856 LBFGSLineSearch: 9 02:19:28 -143.044106 0.002000 LBFGSLineSearch: 10 02:19:28 -143.044107 0.001090 LBFGSLineSearch: 11 02:19:29 -143.044107 0.000522 LBFGSLineSearch: 12 02:19:29 -143.044107 0.000181 LBFGSLineSearch: 13 02:19:29 -143.044107 0.000000 Minimization converged after 13 steps. Pressure: -47.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:35 -143.656450 0.030617 LBFGSLineSearch: 1 02:19:35 -143.656479 0.047523 LBFGSLineSearch: 2 02:19:35 -143.656614 0.101728 LBFGSLineSearch: 3 02:19:35 -143.656688 0.018058 LBFGSLineSearch: 4 02:19:36 -143.656723 0.038210 LBFGSLineSearch: 5 02:19:36 -143.656734 0.012733 LBFGSLineSearch: 6 02:19:36 -143.656738 0.004982 LBFGSLineSearch: 7 02:19:36 -143.656741 0.012860 LBFGSLineSearch: 8 02:19:36 -143.656747 0.007201 LBFGSLineSearch: 9 02:19:36 -143.656749 0.002187 LBFGSLineSearch: 10 02:19:36 -143.656750 0.001166 LBFGSLineSearch: 11 02:19:36 -143.656751 0.000547 LBFGSLineSearch: 12 02:19:36 -143.656751 0.000020 LBFGSLineSearch: 13 02:19:36 -143.656751 0.000000 Minimization converged after 13 steps. Pressure: -47.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:42 -144.269698 0.030647 LBFGSLineSearch: 1 02:19:42 -144.269728 0.047534 LBFGSLineSearch: 2 02:19:43 -144.269864 0.103231 LBFGSLineSearch: 3 02:19:43 -144.269941 0.017832 LBFGSLineSearch: 4 02:19:43 -144.269980 0.040068 LBFGSLineSearch: 5 02:19:43 -144.269992 0.012937 LBFGSLineSearch: 6 02:19:43 -144.269996 0.005045 LBFGSLineSearch: 7 02:19:43 -144.269999 0.013486 LBFGSLineSearch: 8 02:19:43 -144.270005 0.007541 LBFGSLineSearch: 9 02:19:44 -144.270008 0.002364 LBFGSLineSearch: 10 02:19:44 -144.270009 0.001284 LBFGSLineSearch: 11 02:19:44 -144.270010 0.000592 LBFGSLineSearch: 12 02:19:44 -144.270010 0.000125 LBFGSLineSearch: 13 02:19:44 -144.270010 0.000000 Minimization converged after 13 steps. Pressure: -48.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:50 -144.883584 0.030679 LBFGSLineSearch: 1 02:19:51 -144.883614 0.047551 LBFGSLineSearch: 2 02:19:51 -144.883753 0.104836 LBFGSLineSearch: 3 02:19:51 -144.883832 0.017592 LBFGSLineSearch: 4 02:19:51 -144.883876 0.042152 LBFGSLineSearch: 5 02:19:51 -144.883889 0.013159 LBFGSLineSearch: 6 02:19:51 -144.883893 0.005110 LBFGSLineSearch: 7 02:19:52 -144.883896 0.014263 LBFGSLineSearch: 8 02:19:52 -144.883903 0.007907 LBFGSLineSearch: 9 02:19:52 -144.883906 0.002527 LBFGSLineSearch: 10 02:19:52 -144.883908 0.001435 LBFGSLineSearch: 11 02:19:52 -144.883908 0.000981 LBFGSLineSearch: 12 02:19:52 -144.883908 0.000011 LBFGSLineSearch: 13 02:19:52 -144.883908 0.000000 Minimization converged after 13 steps. Pressure: -48.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:19:58 -145.498135 0.030711 LBFGSLineSearch: 1 02:19:58 -145.498165 0.047568 LBFGSLineSearch: 2 02:19:59 -145.498306 0.106564 LBFGSLineSearch: 3 02:19:59 -145.498389 0.017337 LBFGSLineSearch: 4 02:19:59 -145.498438 0.044521 LBFGSLineSearch: 5 02:19:59 -145.498452 0.013412 LBFGSLineSearch: 6 02:19:59 -145.498457 0.005179 LBFGSLineSearch: 7 02:19:59 -145.498461 0.015235 LBFGSLineSearch: 8 02:19:59 -145.498468 0.008316 LBFGSLineSearch: 9 02:19:59 -145.498471 0.002677 LBFGSLineSearch: 10 02:20:00 -145.498473 0.001583 LBFGSLineSearch: 11 02:20:00 -145.498473 0.001158 LBFGSLineSearch: 12 02:20:00 -145.498474 0.000021 LBFGSLineSearch: 13 02:20:00 -145.498474 0.000000 Minimization converged after 13 steps. Pressure: -49.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:06 -146.113383 0.030745 LBFGSLineSearch: 1 02:20:06 -146.113412 0.047590 LBFGSLineSearch: 2 02:20:06 -146.113556 0.108431 LBFGSLineSearch: 3 02:20:06 -146.113643 0.017048 LBFGSLineSearch: 4 02:20:06 -146.113698 0.047302 LBFGSLineSearch: 5 02:20:06 -146.113715 0.013683 LBFGSLineSearch: 6 02:20:06 -146.113720 0.005247 LBFGSLineSearch: 7 02:20:06 -146.113724 0.016488 LBFGSLineSearch: 8 02:20:07 -146.113732 0.008796 LBFGSLineSearch: 9 02:20:07 -146.113736 0.002810 LBFGSLineSearch: 10 02:20:07 -146.113738 0.001724 LBFGSLineSearch: 11 02:20:07 -146.113738 0.001147 LBFGSLineSearch: 12 02:20:07 -146.113738 0.000850 LBFGSLineSearch: 13 02:20:07 -146.113739 0.000001 Minimization converged after 13 steps. Pressure: -49.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:13 -146.729366 0.030782 LBFGSLineSearch: 1 02:20:13 -146.729395 0.047631 LBFGSLineSearch: 2 02:20:13 -146.729542 0.110484 LBFGSLineSearch: 3 02:20:14 -146.729633 0.016726 LBFGSLineSearch: 4 02:20:14 -146.729697 0.050562 LBFGSLineSearch: 5 02:20:14 -146.729716 0.013997 LBFGSLineSearch: 6 02:20:14 -146.729721 0.005315 LBFGSLineSearch: 7 02:20:14 -146.729726 0.018134 LBFGSLineSearch: 8 02:20:14 -146.729736 0.009376 LBFGSLineSearch: 9 02:20:14 -146.729739 0.002924 LBFGSLineSearch: 10 02:20:14 -146.729742 0.001866 LBFGSLineSearch: 11 02:20:14 -146.729742 0.001280 LBFGSLineSearch: 12 02:20:14 -146.729743 0.000972 LBFGSLineSearch: 13 02:20:14 -146.729743 0.000002 Minimization converged after 13 steps. Pressure: -50.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:21 -147.346132 0.030821 LBFGSLineSearch: 1 02:20:21 -147.346162 0.047678 LBFGSLineSearch: 2 02:20:21 -147.346312 0.112747 LBFGSLineSearch: 3 02:20:21 -147.346407 0.016383 LBFGSLineSearch: 4 02:20:21 -147.346483 0.054434 LBFGSLineSearch: 5 02:20:21 -147.346504 0.014409 LBFGSLineSearch: 6 02:20:21 -147.346510 0.005519 LBFGSLineSearch: 7 02:20:22 -147.346517 0.020350 LBFGSLineSearch: 8 02:20:22 -147.346528 0.010134 LBFGSLineSearch: 9 02:20:22 -147.346532 0.003026 LBFGSLineSearch: 10 02:20:22 -147.346535 0.002085 LBFGSLineSearch: 11 02:20:22 -147.346536 0.001498 LBFGSLineSearch: 12 02:20:22 -147.346536 0.001089 LBFGSLineSearch: 13 02:20:23 -147.346536 0.000495 LBFGSLineSearch: 14 02:20:23 -147.346537 0.000001 Minimization converged after 14 steps. Pressure: -50.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:29 -147.963745 0.030860 LBFGSLineSearch: 1 02:20:29 -147.963783 0.088597 LBFGSLineSearch: 2 02:20:29 -147.963932 0.117207 LBFGSLineSearch: 3 02:20:29 -147.964030 0.016348 LBFGSLineSearch: 4 02:20:29 -147.964139 0.008237 LBFGSLineSearch: 5 02:20:29 -147.964148 0.007655 LBFGSLineSearch: 6 02:20:29 -147.964156 0.007535 LBFGSLineSearch: 7 02:20:29 -147.964165 0.007341 LBFGSLineSearch: 8 02:20:30 -147.964177 0.004036 LBFGSLineSearch: 9 02:20:30 -147.964181 0.003069 LBFGSLineSearch: 10 02:20:30 -147.964184 0.002378 LBFGSLineSearch: 11 02:20:30 -147.964185 0.001667 LBFGSLineSearch: 12 02:20:30 -147.964186 0.001180 LBFGSLineSearch: 13 02:20:30 -147.964186 0.000525 LBFGSLineSearch: 14 02:20:30 -147.964186 0.000001 Minimization converged after 14 steps. Pressure: -51.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:36 -148.582293 0.030905 LBFGSLineSearch: 1 02:20:36 -148.582331 0.088907 LBFGSLineSearch: 2 02:20:36 -148.582483 0.120150 LBFGSLineSearch: 3 02:20:36 -148.582588 0.017226 LBFGSLineSearch: 4 02:20:36 -148.582720 0.009742 LBFGSLineSearch: 5 02:20:36 -148.582737 0.009470 LBFGSLineSearch: 6 02:20:37 -148.582749 0.008425 LBFGSLineSearch: 7 02:20:37 -148.582768 0.007200 LBFGSLineSearch: 8 02:20:37 -148.582780 0.003628 LBFGSLineSearch: 9 02:20:37 -148.582784 0.003943 LBFGSLineSearch: 10 02:20:37 -148.582786 0.002884 LBFGSLineSearch: 11 02:20:37 -148.582788 0.001912 LBFGSLineSearch: 12 02:20:37 -148.582789 0.000274 LBFGSLineSearch: 13 02:20:37 -148.582789 0.000037 LBFGSLineSearch: 14 02:20:37 -148.582789 0.000000 Minimization converged after 14 steps. Pressure: -51.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:43 -149.201913 0.030956 LBFGSLineSearch: 1 02:20:43 -149.201951 0.089241 LBFGSLineSearch: 2 02:20:43 -149.202109 0.123719 LBFGSLineSearch: 3 02:20:43 -149.202221 0.018328 LBFGSLineSearch: 4 02:20:43 -149.202387 0.011829 LBFGSLineSearch: 5 02:20:43 -149.202421 0.012373 LBFGSLineSearch: 6 02:20:44 -149.202440 0.009762 LBFGSLineSearch: 7 02:20:44 -149.202474 0.008902 LBFGSLineSearch: 8 02:20:44 -149.202492 0.004447 LBFGSLineSearch: 9 02:20:44 -149.202496 0.006014 LBFGSLineSearch: 10 02:20:44 -149.202503 0.002552 LBFGSLineSearch: 11 02:20:44 -149.202505 0.001223 LBFGSLineSearch: 12 02:20:44 -149.202506 0.000052 LBFGSLineSearch: 13 02:20:44 -149.202506 0.000000 Minimization converged after 13 steps. Pressure: -52.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:50 -149.822867 0.031018 LBFGSLineSearch: 1 02:20:50 -149.822905 0.089674 LBFGSLineSearch: 2 02:20:51 -149.823069 0.128384 LBFGSLineSearch: 3 02:20:51 -149.823192 0.019848 LBFGSLineSearch: 4 02:20:51 -149.823481 0.019988 LBFGSLineSearch: 5 02:20:51 -149.823550 0.022926 LBFGSLineSearch: 6 02:20:52 -149.823615 0.049645 LBFGSLineSearch: 7 02:20:52 -149.823686 0.008414 LBFGSLineSearch: 8 02:20:52 -149.823696 0.009608 LBFGSLineSearch: 9 02:20:52 -149.823711 0.014943 LBFGSLineSearch: 10 02:20:52 -149.823719 0.006880 LBFGSLineSearch: 11 02:20:53 -149.823723 0.001799 LBFGSLineSearch: 12 02:20:53 -149.823723 0.000068 LBFGSLineSearch: 13 02:20:53 -149.823723 0.000001 Minimization converged after 13 steps. Pressure: -52.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 02:20:58 -150.446064 0.031117 LBFGSLineSearch: 1 02:20:58 -150.446103 0.090362 LBFGSLineSearch: 2 02:20:58 -150.446278 0.136724 LBFGSLineSearch: 3 02:20:59 -150.446423 0.022821 LBFGSLineSearch: 4 02:20:59 -150.447399 0.053473 LBFGSLineSearch: 5 02:20:59 -152.830652 5.034099 LBFGSLineSearch: 6 02:20:59 -152.830673 5.040949 LBFGSLineSearch: 7 02:20:59 -153.181397 2.069957 LBFGSLineSearch: 8 02:21:00 -153.396724 2.448880 LBFGSLineSearch: 9 02:21:00 -153.525919 1.466406 LBFGSLineSearch: 10 02:21:00 -153.616289 1.583634 LBFGSLineSearch: 11 02:21:00 -153.682648 0.972127 LBFGSLineSearch: 12 02:21:00 -158.966987 12.486569 LBFGSLineSearch: 13 02:21:01 -158.977568 12.410271 LBFGSLineSearch: 14 02:21:01 -163.489746 4.392985 Failed to get energy or crystal structure at pressure -52.5 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')