Model name? Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Runtime arguments (literal dictonary)? No runtime arguments given Initial parameters from query or test_generator (literal list of dicts)? [ { "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "instance-id": 1, "prototype-label": { "source-value": "AB4_tI10_87_a_h" }, "stoichiometric-species": { "source-value": [ "C", "Fe" ] }, "a": { "source-value": 6.363276875383477, "source-unit": "angstrom", "si-unit": "m", "si-value": 6.363276875383477e-10 }, "parameter-names": { "source-value": [ "c/a", "x2", "y2" ] }, "parameter-values": { "source-value": [ 0.45873774221223274, 0.28449295015350007, 0.9287991987895663 ] }, "cell-cauchy-stress": { "source-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], "source-unit": "eV/angstrom^3", "si-unit": "kg / m s^2", "si-value": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] }, "temperature": { "source-value": 0.0, "source-unit": "K", "si-unit": "K", "si-value": 0.0 }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_805225375518_000" ] ] }, "coordinates-file": { "source-value": "instance-1.poscar" }, "coordinates-file-conventional": { "source-value": "conventional.instance-1.poscar" }, "meta": { "uuid": "TE_117939715366_003-and-SM_531038274471_000-1753137612-tr", "path": "tr/TE_117939715366_003-and-SM_531038274471_000-1753137612-tr", "type": "tr", "_id": "TE_117939715366_003-and-SM_531038274471_000-1753137612-tr", "runner": { "extended-id": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "short-id": "TE_117939715366_003", "kimid-prefix": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe", "kimid-typecode": "te", "kimid-number": "117939715366", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe", "type": "te", "kimnum": "117939715366", "version": 3, "shortcode": "TE_117939715366", "kimcode": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "path": "te/EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "approved": true, "_id": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "makeable": true, "runner": true, "driver": { "extended-id": "EquilibriumCrystalStructure__TD_457028483760_003", "short-id": "TD_457028483760_003", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "003", "kimid-version-as-integer": 3, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": 3, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_003", "path": "td/EquilibriumCrystalStructure__TD_457028483760_003", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_003", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8" ], "doi": "10.25950/866c7cfa", "domain": "openkim.org", "executables": [ "runner", "test_template/runner" ], "funding": [ { "award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/" } ], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": [ "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" ], "publication-year": "2025", "simulator-name": "ase", "source-citations": [ { "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_003a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012" }, { "abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_003b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023" }, { "abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_003c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023" } ], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003", "created_on": "2025-04-22 16:17:53.660578" }, "dependencies": [], "title": "Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_tI10_87_a_h v003", "test-driver": "EquilibriumCrystalStructure__TD_457028483760_003", "species": [ "C", "Fe" ], "developer": [ "4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883" ], "description": "Computes the equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_tI10_87_a_h at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used:\na (angstrom): 6.7467, c/a: 0.42063527, x2: 0.92282991, y2: 0.71989371, obtained from OpenKIM Reference Data item RD_805225375518_000", "disclaimer": "Computer generated", "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "kim-api-version": "2.3", "publication-year": "2025", "executables": [ "runner" ], "domain": "openkim.org", "matching-models": [ "standard-models" ], "created_on": "2025-07-21 22:28:03.859472" }, "subject": { "extended-id": "Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000", "short-id": "SM_531038274471_000", "kimid-prefix": "Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC", "kimid-typecode": "sm", "kimid-number": "531038274471", "kimid-version": "000", "kimid-version-as-integer": 0, "name": "Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC", "type": "sm", "kimnum": "531038274471", "version": 0, "shortcode": "SM_531038274471", "kimcode": "Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000", "path": "sm/Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000", "approved": true, "_id": "Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000", "makeable": true, "subject": true, "driver": false, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Fe.html#Fe-Ti-C)", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "Modified embedded-atom method (MEAM) interatomic potentials for the Fe\u2013Ti\u2013C and Fe\u2013Ti\u2013N ternary systems have been developed based on the previously developed MEAM potentials for sub-unary and binary systems. An attempt was made to find a way to determine ternary potential parameters using the corresponding binary parameters. The calculated coherent interface properties, interfacial energy, work of separation and misfit strain energy between body-centered cubic Fe and NaCl-type TiC or TiN were reasonable when compared with relevant first-principles calculations under the same condition. The applicability of the present potentials for atomistic simulations to investigate nucleation kinetics of TiC or TiN precipitates and their effects on mechanical properties in steels is also demonstrated.", "developer": [ "5a167265-87e3-44e4-870e-759fac0c70d7", "59cc80e4-a52a-48c1-90e0-292f4f6782fe", "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e" ], "doi": "10.25950/82f4fba9", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "meam", "publication-year": "2019", "run-compatibility": "portable-models", "simulator-name": "LAMMPS", "simulator-potential": "meam/c", "source-citations": [ { "author": "Kim, Hyun-Kyu and Jung, Woo-Sang and Lee, Byeong-Joo", "doi": "10.1016/j.actamat.2009.03.019", "journal": "Acta Materialia", "number": "11", "pages": "3140--3147", "recordkey": "SM_531038274471_000a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Modified embedded-atom method interatomic potentials for the {F}e\u2013{T}i\u2013{C} and {F}e\u2013{T}i\u2013{N} ternary systems", "volume": "57", "year": "2009" } ], "species": [ "Fe", "Ti", "C" ], "title": "LAMMPS MEAM potential for Fe-Ti-C developed by Kim, Jung, and Lee (2009) v000", "created_on": "2023-11-29 17:14:14.307974" }, "test": "EquilibriumCrystalStructure_AB4_tI10_87_a_h_CFe__TE_117939715366_003", "simulator-model": "Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000", "domain": "openkim.org", "test-result-id": "TE_117939715366_003-and-SM_531038274471_000-1753137612-tr", "created_on": "2025-07-21 23:05:14.607489", "dependencies": [] }, "created_on": "2025-07-21 23:05:14.607489", "inserted_on": "2025-07-21 23:08:47.176939", "latest": true } ] NOTE: The configuration you provided has a maximum force component 0.00020104442365735022 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Performing energy scan... Pressure: 0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:06:34 -22.906319 0.036902 LBFGSLineSearch: 1 01:06:36 -22.906520 0.024664 LBFGSLineSearch: 2 01:06:36 -22.906593 0.017983 LBFGSLineSearch: 3 01:06:37 -22.906622 0.010864 LBFGSLineSearch: 4 01:06:38 -22.906637 0.007610 LBFGSLineSearch: 5 01:06:39 -22.906646 0.011501 LBFGSLineSearch: 6 01:06:40 -22.906672 0.006948 LBFGSLineSearch: 7 01:06:40 -22.906678 0.004650 LBFGSLineSearch: 8 01:06:41 -22.906680 0.003336 LBFGSLineSearch: 9 01:06:44 -22.906697 0.003414 LBFGSLineSearch: 10 01:06:44 -22.906700 0.000877 LBFGSLineSearch: 11 01:06:45 -22.906701 0.000001 Minimization converged after 11 steps. Pressure: 0.5612310241546865 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:06:53 -22.884208 0.004498 LBFGSLineSearch: 1 01:06:53 -22.884211 0.002987 LBFGSLineSearch: 2 01:06:54 -22.884212 0.002192 LBFGSLineSearch: 3 01:06:54 -22.884212 0.001317 LBFGSLineSearch: 4 01:06:54 -22.884212 0.000919 LBFGSLineSearch: 5 01:06:54 -22.884212 0.001387 LBFGSLineSearch: 6 01:06:55 -22.884213 0.000844 LBFGSLineSearch: 7 01:06:55 -22.884213 0.000565 LBFGSLineSearch: 8 01:06:55 -22.884213 0.000393 LBFGSLineSearch: 9 01:06:56 -22.884213 0.000423 LBFGSLineSearch: 10 01:06:56 -22.884213 0.000117 LBFGSLineSearch: 11 01:06:56 -22.884213 0.000000 Minimization converged after 11 steps. Pressure: 0.6299605249474366 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:05 -22.858978 0.005047 LBFGSLineSearch: 1 01:07:06 -22.858982 0.003347 LBFGSLineSearch: 2 01:07:07 -22.858983 0.002454 LBFGSLineSearch: 3 01:07:07 -22.858984 0.001472 LBFGSLineSearch: 4 01:07:09 -22.858984 0.001030 LBFGSLineSearch: 5 01:07:11 -22.858984 0.001557 LBFGSLineSearch: 6 01:07:12 -22.858985 0.000943 LBFGSLineSearch: 7 01:07:13 -22.858985 0.000632 LBFGSLineSearch: 8 01:07:14 -22.858985 0.000441 LBFGSLineSearch: 9 01:07:16 -22.858985 0.000470 LBFGSLineSearch: 10 01:07:16 -22.858985 0.000129 LBFGSLineSearch: 11 01:07:17 -22.858985 0.000000 Minimization converged after 11 steps. Pressure: 0.7071067811865475 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:28 -22.830676 0.005662 LBFGSLineSearch: 1 01:07:30 -22.830680 0.003750 LBFGSLineSearch: 2 01:07:30 -22.830682 0.002746 LBFGSLineSearch: 3 01:07:32 -22.830683 0.001644 LBFGSLineSearch: 4 01:07:34 -22.830683 0.001153 LBFGSLineSearch: 5 01:07:35 -22.830683 0.001747 LBFGSLineSearch: 6 01:07:37 -22.830684 0.001054 LBFGSLineSearch: 7 01:07:38 -22.830684 0.000705 LBFGSLineSearch: 8 01:07:41 -22.830684 0.000495 LBFGSLineSearch: 9 01:07:44 -22.830684 0.000522 LBFGSLineSearch: 10 01:07:46 -22.830685 0.000140 LBFGSLineSearch: 11 01:07:48 -22.830685 0.000000 Minimization converged after 11 steps. Pressure: 0.7937005259840997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:07:59 -22.798928 0.006351 LBFGSLineSearch: 1 01:08:00 -22.798934 0.004200 LBFGSLineSearch: 2 01:08:00 -22.798936 0.003072 LBFGSLineSearch: 3 01:08:01 -22.798937 0.001836 LBFGSLineSearch: 4 01:08:02 -22.798937 0.001291 LBFGSLineSearch: 5 01:08:04 -22.798938 0.001961 LBFGSLineSearch: 6 01:08:05 -22.798938 0.001176 LBFGSLineSearch: 7 01:08:06 -22.798938 0.000787 LBFGSLineSearch: 8 01:08:07 -22.798938 0.000555 LBFGSLineSearch: 9 01:08:09 -22.798939 0.000579 LBFGSLineSearch: 10 01:08:09 -22.798939 0.000153 LBFGSLineSearch: 11 01:08:10 -22.798939 0.000000 Minimization converged after 11 steps. Pressure: 0.8908987181403393 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:19 -22.763318 0.007124 LBFGSLineSearch: 1 01:08:21 -22.763326 0.004703 LBFGSLineSearch: 2 01:08:25 -22.763328 0.003435 LBFGSLineSearch: 3 01:08:30 -22.763329 0.002049 LBFGSLineSearch: 4 01:08:32 -22.763330 0.001444 LBFGSLineSearch: 5 01:08:34 -22.763330 0.002200 LBFGSLineSearch: 6 01:08:34 -22.763331 0.001312 LBFGSLineSearch: 7 01:08:35 -22.763331 0.000878 LBFGSLineSearch: 8 01:08:35 -22.763332 0.000623 LBFGSLineSearch: 9 01:08:36 -22.763332 0.000640 LBFGSLineSearch: 10 01:08:36 -22.763332 0.000165 LBFGSLineSearch: 11 01:08:36 -22.763332 0.000000 Minimization converged after 11 steps. Pressure: 1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:08:44 -22.723381 0.007990 LBFGSLineSearch: 1 01:08:47 -22.723390 0.005264 LBFGSLineSearch: 2 01:08:47 -22.723393 0.003839 LBFGSLineSearch: 3 01:08:48 -22.723394 0.002285 LBFGSLineSearch: 4 01:08:48 -22.723395 0.001615 LBFGSLineSearch: 5 01:08:49 -22.723396 0.002469 LBFGSLineSearch: 6 01:08:50 -22.723397 0.001462 LBFGSLineSearch: 7 01:08:53 -22.723397 0.000978 LBFGSLineSearch: 8 01:08:54 -22.723397 0.000699 LBFGSLineSearch: 9 01:08:56 -22.723398 0.000706 LBFGSLineSearch: 10 01:08:58 -22.723398 0.000178 LBFGSLineSearch: 11 01:09:01 -22.723398 0.000000 Minimization converged after 11 steps. Pressure: 1.122462048309373 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:12 -22.678593 0.008961 LBFGSLineSearch: 1 01:09:13 -22.678604 0.005891 LBFGSLineSearch: 2 01:09:13 -22.678608 0.004289 LBFGSLineSearch: 3 01:09:14 -22.678610 0.002546 LBFGSLineSearch: 4 01:09:15 -22.678611 0.001806 LBFGSLineSearch: 5 01:09:15 -22.678611 0.002770 LBFGSLineSearch: 6 01:09:16 -22.678613 0.001628 LBFGSLineSearch: 7 01:09:17 -22.678613 0.001089 LBFGSLineSearch: 8 01:09:17 -22.678613 0.000784 LBFGSLineSearch: 9 01:09:18 -22.678614 0.000777 LBFGSLineSearch: 10 01:09:18 -22.678614 0.000191 LBFGSLineSearch: 11 01:09:20 -22.678614 0.000000 Minimization converged after 11 steps. Pressure: 1.259921049894873 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:09:32 -22.628371 0.010049 LBFGSLineSearch: 1 01:09:35 -22.628386 0.006590 LBFGSLineSearch: 2 01:09:36 -22.628391 0.004788 LBFGSLineSearch: 3 01:09:36 -22.628393 0.002834 LBFGSLineSearch: 4 01:09:38 -22.628394 0.002018 LBFGSLineSearch: 5 01:09:42 -22.628395 0.003107 LBFGSLineSearch: 6 01:09:45 -22.628397 0.001811 LBFGSLineSearch: 7 01:09:47 -22.628397 0.001212 LBFGSLineSearch: 8 01:09:49 -22.628397 0.000880 LBFGSLineSearch: 9 01:09:52 -22.628398 0.000852 LBFGSLineSearch: 10 01:09:52 -22.628398 0.000203 LBFGSLineSearch: 11 01:09:53 -22.628398 0.000000 Minimization converged after 11 steps. Pressure: 1.414213562373095 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:01 -22.572063 0.011267 LBFGSLineSearch: 1 01:10:01 -22.572082 0.007368 LBFGSLineSearch: 2 01:10:01 -22.572088 0.005343 LBFGSLineSearch: 3 01:10:03 -22.572091 0.003153 LBFGSLineSearch: 4 01:10:04 -22.572092 0.002254 LBFGSLineSearch: 5 01:10:07 -22.572093 0.003485 LBFGSLineSearch: 6 01:10:09 -22.572095 0.002013 LBFGSLineSearch: 7 01:10:12 -22.572095 0.001347 LBFGSLineSearch: 8 01:10:15 -22.572096 0.000987 LBFGSLineSearch: 9 01:10:18 -22.572097 0.000932 LBFGSLineSearch: 10 01:10:20 -22.572097 0.000214 LBFGSLineSearch: 11 01:10:22 -22.572097 0.000000 Minimization converged after 11 steps. Pressure: 1.5874010519681994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:31 -22.508940 0.012632 LBFGSLineSearch: 1 01:10:32 -22.508963 0.008235 LBFGSLineSearch: 2 01:10:33 -22.508971 0.005957 LBFGSLineSearch: 3 01:10:33 -22.508974 0.003503 LBFGSLineSearch: 4 01:10:34 -22.508976 0.002516 LBFGSLineSearch: 5 01:10:34 -22.508977 0.003909 LBFGSLineSearch: 6 01:10:35 -22.508980 0.002235 LBFGSLineSearch: 7 01:10:35 -22.508980 0.001495 LBFGSLineSearch: 8 01:10:36 -22.508980 0.001107 LBFGSLineSearch: 9 01:10:38 -22.508982 0.001015 LBFGSLineSearch: 10 01:10:40 -22.508982 0.000224 LBFGSLineSearch: 11 01:10:40 -22.508982 0.000000 Minimization converged after 11 steps. Pressure: 1.7817974362806783 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:10:52 -22.438186 0.014159 LBFGSLineSearch: 1 01:10:54 -22.438215 0.009199 LBFGSLineSearch: 2 01:10:56 -22.438225 0.006637 LBFGSLineSearch: 3 01:10:57 -22.438228 0.003887 LBFGSLineSearch: 4 01:10:58 -22.438230 0.002807 LBFGSLineSearch: 5 01:10:58 -22.438232 0.004384 LBFGSLineSearch: 6 01:11:00 -22.438235 0.002477 LBFGSLineSearch: 7 01:11:01 -22.438236 0.001658 LBFGSLineSearch: 8 01:11:01 -22.438236 0.001241 LBFGSLineSearch: 9 01:11:02 -22.438239 0.001101 LBFGSLineSearch: 10 01:11:02 -22.438239 0.000231 LBFGSLineSearch: 11 01:11:02 -22.438239 0.000000 Minimization converged after 11 steps. Pressure: 2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:10 -22.358892 0.015869 LBFGSLineSearch: 1 01:11:11 -22.358928 0.010270 LBFGSLineSearch: 2 01:11:12 -22.358940 0.007389 LBFGSLineSearch: 3 01:11:13 -22.358945 0.004309 LBFGSLineSearch: 4 01:11:14 -22.358947 0.003129 LBFGSLineSearch: 5 01:11:15 -22.358949 0.004915 LBFGSLineSearch: 6 01:11:16 -22.358954 0.002742 LBFGSLineSearch: 7 01:11:16 -22.358954 0.001837 LBFGSLineSearch: 8 01:11:17 -22.358955 0.001392 LBFGSLineSearch: 9 01:11:18 -22.358957 0.001187 LBFGSLineSearch: 10 01:11:19 -22.358958 0.000236 LBFGSLineSearch: 11 01:11:19 -22.358958 0.000000 Minimization converged after 11 steps. Pressure: 2.2449240966187456 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:29 -22.270042 0.017783 LBFGSLineSearch: 1 01:11:30 -22.270088 0.011458 LBFGSLineSearch: 2 01:11:31 -22.270103 0.008217 LBFGSLineSearch: 3 01:11:31 -22.270109 0.004769 LBFGSLineSearch: 4 01:11:31 -22.270112 0.003485 LBFGSLineSearch: 5 01:11:31 -22.270114 0.005510 LBFGSLineSearch: 6 01:11:32 -22.270119 0.003030 LBFGSLineSearch: 7 01:11:32 -22.270120 0.002032 LBFGSLineSearch: 8 01:11:32 -22.270121 0.001561 LBFGSLineSearch: 9 01:11:35 -22.270124 0.001270 LBFGSLineSearch: 10 01:11:36 -22.270125 0.000238 LBFGSLineSearch: 11 01:11:38 -22.270125 0.000000 Minimization converged after 11 steps. Pressure: 2.519842099789746 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:11:50 -22.170505 0.019924 LBFGSLineSearch: 1 01:11:51 -22.170562 0.012775 LBFGSLineSearch: 2 01:11:52 -22.170580 0.009130 LBFGSLineSearch: 3 01:11:54 -22.170588 0.005270 LBFGSLineSearch: 4 01:11:56 -22.170592 0.003879 LBFGSLineSearch: 5 01:11:57 -22.170594 0.006175 LBFGSLineSearch: 6 01:11:58 -22.170601 0.003342 LBFGSLineSearch: 7 01:12:00 -22.170602 0.002244 LBFGSLineSearch: 8 01:12:01 -22.170603 0.001750 LBFGSLineSearch: 9 01:12:03 -22.170607 0.001347 LBFGSLineSearch: 10 01:12:03 -22.170607 0.000234 LBFGSLineSearch: 11 01:12:03 -22.170607 0.000000 Minimization converged after 11 steps. Pressure: 2.8284271247461894 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:12 -22.059018 0.022318 LBFGSLineSearch: 1 01:12:14 -22.059090 0.014231 LBFGSLineSearch: 2 01:12:14 -22.059112 0.010133 LBFGSLineSearch: 3 01:12:15 -22.059121 0.005813 LBFGSLineSearch: 4 01:12:16 -22.059126 0.004312 LBFGSLineSearch: 5 01:12:17 -22.059129 0.006917 LBFGSLineSearch: 6 01:12:18 -22.059138 0.003679 LBFGSLineSearch: 7 01:12:18 -22.059139 0.002475 LBFGSLineSearch: 8 01:12:19 -22.059140 0.001962 LBFGSLineSearch: 9 01:12:20 -22.059145 0.001411 LBFGSLineSearch: 10 01:12:20 -22.059146 0.000226 LBFGSLineSearch: 11 01:12:20 -22.059146 0.000000 Minimization converged after 11 steps. Pressure: 3.1748021039363987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:31 -21.934176 0.024994 LBFGSLineSearch: 1 01:12:31 -21.934266 0.015839 LBFGSLineSearch: 2 01:12:33 -21.934294 0.011232 LBFGSLineSearch: 3 01:12:33 -21.934305 0.006400 LBFGSLineSearch: 4 01:12:33 -21.934310 0.004789 LBFGSLineSearch: 5 01:12:34 -21.934315 0.007747 LBFGSLineSearch: 6 01:12:35 -21.934325 0.004040 LBFGSLineSearch: 7 01:12:35 -21.934327 0.002724 LBFGSLineSearch: 8 01:12:36 -21.934327 0.002201 LBFGSLineSearch: 9 01:12:38 -21.934334 0.001452 LBFGSLineSearch: 10 01:12:38 -21.934334 0.000211 LBFGSLineSearch: 11 01:12:38 -21.934334 0.000000 Minimization converged after 11 steps. Pressure: 3.563594872561357 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:12:51 -21.794415 0.027984 LBFGSLineSearch: 1 01:12:52 -21.794527 0.017610 LBFGSLineSearch: 2 01:12:53 -21.794561 0.012433 LBFGSLineSearch: 3 01:12:55 -21.794575 0.007031 LBFGSLineSearch: 4 01:12:56 -21.794582 0.005312 LBFGSLineSearch: 5 01:12:57 -21.794587 0.008672 LBFGSLineSearch: 6 01:12:59 -21.794600 0.004425 LBFGSLineSearch: 7 01:13:00 -21.794602 0.002994 LBFGSLineSearch: 8 01:13:01 -21.794602 0.002469 LBFGSLineSearch: 9 01:13:03 -21.794611 0.001463 LBFGSLineSearch: 10 01:13:03 -21.794611 0.000190 LBFGSLineSearch: 11 01:13:03 -21.794611 0.000000 Minimization converged after 11 steps. Pressure: 3.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:13 -21.637996 0.031323 LBFGSLineSearch: 1 01:13:15 -21.638136 0.019558 LBFGSLineSearch: 2 01:13:16 -21.638177 0.013743 LBFGSLineSearch: 3 01:13:17 -21.638194 0.007735 LBFGSLineSearch: 4 01:13:17 -21.638202 0.005884 LBFGSLineSearch: 5 01:13:20 -21.638209 0.009702 LBFGSLineSearch: 6 01:13:22 -21.638225 0.004834 LBFGSLineSearch: 7 01:13:23 -21.638226 0.003285 LBFGSLineSearch: 8 01:13:23 -21.638227 0.002771 LBFGSLineSearch: 9 01:13:24 -21.638238 0.001432 LBFGSLineSearch: 10 01:13:24 -21.638238 0.000162 LBFGSLineSearch: 11 01:13:25 -21.638238 0.000000 Minimization converged after 11 steps. Pressure: 4.48984819323749 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:13:35 -21.462985 0.035051 LBFGSLineSearch: 1 01:13:38 -21.463159 0.021694 LBFGSLineSearch: 2 01:13:41 -21.463210 0.015167 LBFGSLineSearch: 3 01:13:42 -21.463231 0.008539 LBFGSLineSearch: 4 01:13:45 -21.463240 0.006509 LBFGSLineSearch: 5 01:13:46 -21.463248 0.010847 LBFGSLineSearch: 6 01:13:48 -21.463268 0.005264 LBFGSLineSearch: 7 01:13:48 -21.463270 0.003596 LBFGSLineSearch: 8 01:13:50 -21.463271 0.003113 LBFGSLineSearch: 9 01:13:55 -21.463283 0.001342 LBFGSLineSearch: 10 01:13:59 -21.463284 0.000129 LBFGSLineSearch: 11 01:14:01 -21.463284 0.000000 Minimization converged after 11 steps. Pressure: 5.039684199579493 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:12 -21.267237 0.039209 LBFGSLineSearch: 1 01:14:16 -21.267455 0.024029 LBFGSLineSearch: 2 01:14:18 -21.267516 0.016709 LBFGSLineSearch: 3 01:14:19 -21.267541 0.009411 LBFGSLineSearch: 4 01:14:20 -21.267553 0.007189 LBFGSLineSearch: 5 01:14:21 -21.267563 0.012118 LBFGSLineSearch: 6 01:14:23 -21.267587 0.005713 LBFGSLineSearch: 7 01:14:24 -21.267589 0.003930 LBFGSLineSearch: 8 01:14:24 -21.267590 0.003502 LBFGSLineSearch: 9 01:14:25 -21.267605 0.001178 LBFGSLineSearch: 10 01:14:26 -21.267605 0.000092 LBFGSLineSearch: 11 01:14:26 -21.267605 0.000018 LBFGSLineSearch: 12 01:14:26 -21.267605 0.000000 Minimization converged after 12 steps. Pressure: 5.65685424949238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:37 -21.048374 0.043846 LBFGSLineSearch: 1 01:14:38 -21.048644 0.026574 LBFGSLineSearch: 2 01:14:38 -21.048718 0.018373 LBFGSLineSearch: 3 01:14:38 -21.048748 0.010350 LBFGSLineSearch: 4 01:14:39 -21.048763 0.007925 LBFGSLineSearch: 5 01:14:39 -21.048775 0.013524 LBFGSLineSearch: 6 01:14:40 -21.048804 0.006177 LBFGSLineSearch: 7 01:14:40 -21.048806 0.004287 LBFGSLineSearch: 8 01:14:41 -21.048808 0.003949 LBFGSLineSearch: 9 01:14:41 -21.048826 0.000928 LBFGSLineSearch: 10 01:14:42 -21.048826 0.000055 LBFGSLineSearch: 11 01:14:42 -21.048826 0.000000 Minimization converged after 11 steps. Pressure: 6.349604207872797 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:14:54 -20.803758 0.049014 LBFGSLineSearch: 1 01:14:56 -20.804094 0.029336 LBFGSLineSearch: 2 01:14:57 -20.804182 0.020162 LBFGSLineSearch: 3 01:14:58 -20.804219 0.011357 LBFGSLineSearch: 4 01:14:58 -20.804236 0.008722 LBFGSLineSearch: 5 01:15:00 -20.804251 0.015076 LBFGSLineSearch: 6 01:15:00 -20.804286 0.006652 LBFGSLineSearch: 7 01:15:01 -20.804289 0.004667 LBFGSLineSearch: 8 01:15:02 -20.804291 0.004466 LBFGSLineSearch: 9 01:15:03 -20.804312 0.000597 LBFGSLineSearch: 10 01:15:04 -20.804312 0.000024 LBFGSLineSearch: 11 01:15:05 -20.804312 0.000000 Minimization converged after 11 steps. Pressure: 7.1271897451227115 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:16 -20.530471 0.054768 LBFGSLineSearch: 1 01:15:17 -20.530888 0.032321 LBFGSLineSearch: 2 01:15:19 -20.530993 0.022078 LBFGSLineSearch: 3 01:15:20 -20.531038 0.012430 LBFGSLineSearch: 4 01:15:20 -20.531058 0.009578 LBFGSLineSearch: 5 01:15:22 -20.531077 0.016783 LBFGSLineSearch: 6 01:15:22 -20.531119 0.007132 LBFGSLineSearch: 7 01:15:23 -20.531121 0.005071 LBFGSLineSearch: 8 01:15:23 -20.531124 0.005065 LBFGSLineSearch: 9 01:15:23 -20.531149 0.000242 LBFGSLineSearch: 10 01:15:23 -20.531149 0.000005 Minimization converged after 10 steps. Pressure: 7.999999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:33 -20.225288 0.061172 LBFGSLineSearch: 1 01:15:35 -20.225804 0.035532 LBFGSLineSearch: 2 01:15:36 -20.225929 0.024124 LBFGSLineSearch: 3 01:15:37 -20.225983 0.013567 LBFGSLineSearch: 4 01:15:38 -20.226006 0.010496 LBFGSLineSearch: 5 01:15:39 -20.226029 0.018652 LBFGSLineSearch: 6 01:15:41 -20.226080 0.007611 LBFGSLineSearch: 7 01:15:42 -20.226082 0.005503 LBFGSLineSearch: 8 01:15:42 -20.226085 0.005742 LBFGSLineSearch: 9 01:15:43 -20.226115 0.000009 Minimization converged after 9 steps. Pressure: 8.979696386474982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:15:55 -19.884643 0.068303 LBFGSLineSearch: 1 01:15:58 -19.885283 0.038968 LBFGSLineSearch: 2 01:16:00 -19.885430 0.026283 LBFGSLineSearch: 3 01:16:01 -19.885494 0.014758 LBFGSLineSearch: 4 01:16:01 -19.885522 0.011476 LBFGSLineSearch: 5 01:16:02 -19.885550 0.020691 LBFGSLineSearch: 6 01:16:02 -19.885609 0.008100 LBFGSLineSearch: 7 01:16:03 -19.885613 0.004300 LBFGSLineSearch: 8 01:16:04 -19.885643 0.001850 LBFGSLineSearch: 9 01:16:04 -19.885650 0.000013 LBFGSLineSearch: 10 01:16:05 -19.885650 0.000000 Minimization converged after 10 steps. Pressure: 10.079368399158982 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:12 -19.504608 0.076209 LBFGSLineSearch: 1 01:16:13 -19.505396 0.042606 LBFGSLineSearch: 2 01:16:14 -19.505569 0.028568 LBFGSLineSearch: 3 01:16:15 -19.505646 0.015989 LBFGSLineSearch: 4 01:16:15 -19.505677 0.012516 LBFGSLineSearch: 5 01:16:16 -19.505712 0.022887 LBFGSLineSearch: 6 01:16:16 -19.505781 0.008615 LBFGSLineSearch: 7 01:16:17 -19.505785 0.004876 LBFGSLineSearch: 8 01:16:18 -19.505823 0.001849 LBFGSLineSearch: 9 01:16:19 -19.505829 0.000014 LBFGSLineSearch: 10 01:16:21 -19.505829 0.000000 Minimization converged after 10 steps. Pressure: 11.31370849898476 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:36 -19.080846 0.084996 LBFGSLineSearch: 1 01:16:36 -19.081818 0.046441 LBFGSLineSearch: 2 01:16:36 -19.082019 0.030964 LBFGSLineSearch: 3 01:16:37 -19.082110 0.017249 LBFGSLineSearch: 4 01:16:37 -19.082146 0.013617 LBFGSLineSearch: 5 01:16:37 -19.082189 0.025242 LBFGSLineSearch: 6 01:16:38 -19.082269 0.009133 LBFGSLineSearch: 7 01:16:39 -19.082273 0.005583 LBFGSLineSearch: 8 01:16:40 -19.082319 0.001699 LBFGSLineSearch: 9 01:16:41 -19.082324 0.000012 LBFGSLineSearch: 10 01:16:42 -19.082324 0.000000 Minimization converged after 10 steps. Pressure: 12.699208415745593 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:16:49 -18.608590 0.094747 LBFGSLineSearch: 1 01:16:50 -18.609784 0.050440 LBFGSLineSearch: 2 01:16:50 -18.610016 0.033463 LBFGSLineSearch: 3 01:16:51 -18.610124 0.018508 LBFGSLineSearch: 4 01:16:51 -18.610165 0.014776 LBFGSLineSearch: 5 01:16:51 -18.610217 0.027729 LBFGSLineSearch: 6 01:16:51 -18.610308 0.009653 LBFGSLineSearch: 7 01:16:52 -18.610313 0.006480 LBFGSLineSearch: 8 01:16:52 -18.610369 0.001216 LBFGSLineSearch: 9 01:16:53 -18.610371 0.000010 LBFGSLineSearch: 10 01:16:54 -18.610371 0.000000 Minimization converged after 10 steps. Pressure: 14.254379490245425 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:04 -18.082592 0.105556 LBFGSLineSearch: 1 01:17:05 -18.084057 0.054559 LBFGSLineSearch: 2 01:17:05 -18.084322 0.036050 LBFGSLineSearch: 3 01:17:06 -18.084448 0.019730 LBFGSLineSearch: 4 01:17:06 -18.084495 0.015992 LBFGSLineSearch: 5 01:17:07 -18.084559 0.030303 LBFGSLineSearch: 6 01:17:08 -18.084660 0.010179 LBFGSLineSearch: 7 01:17:12 -18.084667 0.007660 LBFGSLineSearch: 8 01:17:13 -18.084733 0.000422 LBFGSLineSearch: 9 01:17:13 -18.084733 0.000001 Minimization converged after 9 steps. Pressure: 15.999999999999993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:22 -17.497088 0.117529 LBFGSLineSearch: 1 01:17:23 -17.498880 0.058737 LBFGSLineSearch: 2 01:17:24 -17.499182 0.038709 LBFGSLineSearch: 3 01:17:26 -17.499329 0.020855 LBFGSLineSearch: 4 01:17:28 -17.499396 0.026862 LBFGSLineSearch: 5 01:17:29 -17.499535 0.018557 LBFGSLineSearch: 6 01:17:30 -17.499567 0.012285 LBFGSLineSearch: 7 01:17:31 -17.499575 0.008201 LBFGSLineSearch: 8 01:17:33 -17.499586 0.011816 LBFGSLineSearch: 9 01:17:34 -17.499654 0.000550 LBFGSLineSearch: 10 01:17:35 -17.499654 0.000046 LBFGSLineSearch: 11 01:17:36 -17.499654 0.000000 Minimization converged after 11 steps. Pressure: 17.959392772949965 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:17:48 -16.845754 0.130780 LBFGSLineSearch: 1 01:17:49 -16.847940 0.062893 LBFGSLineSearch: 2 01:17:50 -16.848279 0.041420 LBFGSLineSearch: 3 01:17:50 -16.848450 0.021805 LBFGSLineSearch: 4 01:17:51 -16.848528 0.030223 LBFGSLineSearch: 5 01:17:51 -16.848692 0.019150 LBFGSLineSearch: 6 01:17:52 -16.848719 0.012487 LBFGSLineSearch: 7 01:17:52 -16.848727 0.008635 LBFGSLineSearch: 8 01:17:53 -16.848741 0.013615 LBFGSLineSearch: 9 01:17:55 -16.848804 0.005899 LBFGSLineSearch: 10 01:17:57 -16.848818 0.000042 LBFGSLineSearch: 11 01:17:59 -16.848818 0.000003 Minimization converged after 11 steps. Pressure: 20.158736798317964 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:07 -16.121653 0.145436 LBFGSLineSearch: 1 01:18:09 -16.124311 0.066920 LBFGSLineSearch: 2 01:18:10 -16.124689 0.044159 LBFGSLineSearch: 3 01:18:12 -16.124887 0.023121 LBFGSLineSearch: 4 01:18:13 -16.124976 0.033981 LBFGSLineSearch: 5 01:18:14 -16.125166 0.019385 LBFGSLineSearch: 6 01:18:15 -16.125186 0.012733 LBFGSLineSearch: 7 01:18:17 -16.125197 0.011012 LBFGSLineSearch: 8 01:18:18 -16.125298 0.000245 LBFGSLineSearch: 9 01:18:19 -16.125298 0.000004 Minimization converged after 9 steps. Pressure: 22.62741699796951 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:29 -15.317186 0.161623 LBFGSLineSearch: 1 01:18:30 -15.320407 0.070677 LBFGSLineSearch: 2 01:18:31 -15.320824 0.046899 LBFGSLineSearch: 3 01:18:32 -15.321052 0.024510 LBFGSLineSearch: 4 01:18:33 -15.321157 0.038103 LBFGSLineSearch: 5 01:18:35 -15.321365 0.018862 LBFGSLineSearch: 6 01:18:36 -15.321380 0.013101 LBFGSLineSearch: 7 01:18:39 -15.321394 0.014326 LBFGSLineSearch: 8 01:18:43 -15.321507 0.000113 LBFGSLineSearch: 9 01:18:45 -15.321507 0.000001 Minimization converged after 9 steps. Pressure: 25.39841683149119 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:18:55 -14.424032 0.179496 LBFGSLineSearch: 1 01:18:57 -14.427923 0.075199 LBFGSLineSearch: 2 01:18:59 -14.428513 0.042558 LBFGSLineSearch: 3 01:19:02 -14.428676 0.030658 LBFGSLineSearch: 4 01:19:05 -14.428935 0.019271 LBFGSLineSearch: 5 01:19:07 -14.428988 0.012980 LBFGSLineSearch: 6 01:19:10 -14.429038 0.016558 LBFGSLineSearch: 7 01:19:11 -14.429139 0.000350 LBFGSLineSearch: 8 01:19:11 -14.429139 0.000003 Minimization converged after 8 steps. Pressure: 28.50875898049084 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:20 -13.433096 0.199209 LBFGSLineSearch: 1 01:19:23 -13.437776 0.083084 LBFGSLineSearch: 2 01:19:26 -13.438443 0.042160 LBFGSLineSearch: 3 01:19:28 -13.438606 0.033435 LBFGSLineSearch: 4 01:19:29 -13.438904 0.019262 LBFGSLineSearch: 5 01:19:30 -13.438939 0.014263 LBFGSLineSearch: 6 01:19:31 -13.438974 0.013978 LBFGSLineSearch: 7 01:19:32 -13.439077 0.013730 LBFGSLineSearch: 8 01:19:32 -13.439107 0.004323 LBFGSLineSearch: 9 01:19:33 -13.439110 0.000015 LBFGSLineSearch: 10 01:19:34 -13.439110 0.000000 Minimization converged after 10 steps. Pressure: 31.99999999999999 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:19:47 -12.334436 0.220935 LBFGSLineSearch: 1 01:19:50 -12.340042 0.091745 LBFGSLineSearch: 2 01:19:53 -12.340795 0.038951 LBFGSLineSearch: 3 01:19:54 -12.340962 0.038086 LBFGSLineSearch: 4 01:19:55 -12.341293 0.016389 LBFGSLineSearch: 5 01:19:56 -12.341325 0.017360 LBFGSLineSearch: 6 01:19:57 -12.341475 0.007285 LBFGSLineSearch: 7 01:19:59 -12.341495 0.000101 LBFGSLineSearch: 8 01:20:01 -12.341495 0.000001 Minimization converged after 8 steps. Pressure: 35.91878554589994 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:12 -11.117199 0.244860 LBFGSLineSearch: 1 01:20:12 -11.123882 0.101280 LBFGSLineSearch: 2 01:20:13 -11.124729 0.032892 LBFGSLineSearch: 3 01:20:13 -11.124948 0.044799 LBFGSLineSearch: 4 01:20:14 -11.125236 0.016675 LBFGSLineSearch: 5 01:20:14 -11.125377 0.021421 LBFGSLineSearch: 6 01:20:14 -11.125448 0.008857 LBFGSLineSearch: 7 01:20:14 -11.125459 0.000027 LBFGSLineSearch: 8 01:20:15 -11.125459 0.000000 Minimization converged after 8 steps. Pressure: 40.317473596635914 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:24 -9.769545 0.271183 LBFGSLineSearch: 1 01:20:25 -9.777472 0.111779 LBFGSLineSearch: 2 01:20:27 -9.778412 0.037551 LBFGSLineSearch: 3 01:20:28 -9.778814 0.030859 LBFGSLineSearch: 4 01:20:29 -9.778936 0.019187 LBFGSLineSearch: 5 01:20:33 -9.779047 0.022088 LBFGSLineSearch: 6 01:20:34 -9.779180 0.000584 LBFGSLineSearch: 7 01:20:35 -9.779180 0.000003 Minimization converged after 7 steps. Pressure: 45.25483399593903 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:20:49 -8.278567 0.300126 LBFGSLineSearch: 1 01:20:50 -8.287922 0.120249 LBFGSLineSearch: 2 01:20:51 -8.288949 0.041465 LBFGSLineSearch: 3 01:20:52 -8.289382 0.026730 LBFGSLineSearch: 4 01:20:52 -8.289503 0.019344 LBFGSLineSearch: 5 01:20:53 -8.289562 0.021734 LBFGSLineSearch: 6 01:20:54 -8.289730 0.016104 LBFGSLineSearch: 7 01:20:54 -8.289763 0.003529 LBFGSLineSearch: 8 01:20:54 -8.289765 0.000005 Minimization converged after 8 steps. Pressure: 50.79683366298238 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:02 -6.630186 0.331911 LBFGSLineSearch: 1 01:21:03 -6.641200 0.127696 LBFGSLineSearch: 2 01:21:05 -6.642321 0.043601 LBFGSLineSearch: 3 01:21:06 -6.642798 0.027444 LBFGSLineSearch: 4 01:21:09 -6.642906 0.021024 LBFGSLineSearch: 5 01:21:13 -6.642974 0.022327 LBFGSLineSearch: 6 01:21:15 -6.643151 0.014570 LBFGSLineSearch: 7 01:21:17 -6.643182 0.002942 LBFGSLineSearch: 8 01:21:18 -6.643183 0.000005 Minimization converged after 8 steps. Pressure: 57.017517960981685 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:28 -4.809142 0.366804 LBFGSLineSearch: 1 01:21:29 -4.822060 0.135273 LBFGSLineSearch: 2 01:21:30 -4.823273 0.046182 LBFGSLineSearch: 3 01:21:31 -4.823790 0.028326 LBFGSLineSearch: 4 01:21:32 -4.823882 0.022456 LBFGSLineSearch: 5 01:21:32 -4.823955 0.023505 LBFGSLineSearch: 6 01:21:33 -4.824156 0.009557 LBFGSLineSearch: 7 01:21:33 -4.824169 0.000747 LBFGSLineSearch: 8 01:21:33 -4.824169 0.000002 Minimization converged after 8 steps. Pressure: 63.999999999999986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:21:43 -2.798778 0.405077 LBFGSLineSearch: 1 01:21:46 -2.813885 0.143065 LBFGSLineSearch: 2 01:21:48 -2.815191 0.049201 LBFGSLineSearch: 3 01:21:50 -2.815746 0.028815 LBFGSLineSearch: 4 01:21:50 -2.815821 0.023828 LBFGSLineSearch: 5 01:21:52 -2.815894 0.025179 LBFGSLineSearch: 6 01:21:53 -2.816112 0.000539 LBFGSLineSearch: 7 01:21:53 -2.816112 0.000004 Minimization converged after 7 steps. Pressure: 71.83757109179987 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:05 -0.581028 0.447021 LBFGSLineSearch: 1 01:22:06 -0.598639 0.151107 LBFGSLineSearch: 2 01:22:07 -0.600040 0.052403 LBFGSLineSearch: 3 01:22:07 -0.600629 0.028992 LBFGSLineSearch: 4 01:22:08 -0.600688 0.025091 LBFGSLineSearch: 5 01:22:08 -0.600760 0.027967 LBFGSLineSearch: 6 01:22:09 -0.600979 0.000675 LBFGSLineSearch: 7 01:22:10 -0.600979 0.000006 Minimization converged after 7 steps. Pressure: 80.63494719327184 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:20 1.863706 0.492934 LBFGSLineSearch: 1 01:22:23 1.843240 0.159362 LBFGSLineSearch: 2 01:22:25 1.842041 0.073241 LBFGSLineSearch: 3 01:22:26 1.841538 0.044775 LBFGSLineSearch: 4 01:22:26 1.841233 0.055785 LBFGSLineSearch: 5 01:22:28 1.841053 0.025852 LBFGSLineSearch: 6 01:22:31 1.840796 0.003162 LBFGSLineSearch: 7 01:22:32 1.840795 0.000036 LBFGSLineSearch: 8 01:22:35 1.840795 0.000000 Minimization converged after 8 steps. Pressure: 90.50966799187806 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:22:47 4.556670 0.543175 LBFGSLineSearch: 1 01:22:49 4.532954 0.167878 LBFGSLineSearch: 2 01:22:50 4.531649 0.074743 LBFGSLineSearch: 3 01:22:51 4.531135 0.045962 LBFGSLineSearch: 4 01:22:53 4.530824 0.054695 LBFGSLineSearch: 5 01:22:55 4.530658 0.026597 LBFGSLineSearch: 6 01:22:58 4.530412 0.002678 LBFGSLineSearch: 7 01:23:02 4.530411 0.000036 LBFGSLineSearch: 8 01:23:02 4.530411 0.000000 Minimization converged after 8 steps. Pressure: 101.59366732596469 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:12 7.520856 0.598089 LBFGSLineSearch: 1 01:23:12 7.493458 0.176641 LBFGSLineSearch: 2 01:23:12 7.492041 0.075925 LBFGSLineSearch: 3 01:23:13 7.491520 0.047696 LBFGSLineSearch: 4 01:23:14 7.491204 0.052858 LBFGSLineSearch: 5 01:23:17 7.491055 0.027212 LBFGSLineSearch: 6 01:23:21 7.490821 0.002427 LBFGSLineSearch: 7 01:23:21 7.490820 0.000035 LBFGSLineSearch: 8 01:23:25 7.490820 0.000000 Minimization converged after 8 steps. Pressure: 114.03503592196337 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:23:37 10.781136 0.658063 LBFGSLineSearch: 1 01:23:38 10.749574 0.185677 LBFGSLineSearch: 2 01:23:38 10.748042 0.076768 LBFGSLineSearch: 3 01:23:40 10.747514 0.049333 LBFGSLineSearch: 4 01:23:41 10.747196 0.050146 LBFGSLineSearch: 5 01:23:42 10.747065 0.027708 LBFGSLineSearch: 6 01:23:46 10.746845 0.002154 LBFGSLineSearch: 7 01:23:48 10.746845 0.000032 LBFGSLineSearch: 8 01:23:51 10.746845 0.000000 Minimization converged after 8 steps. Pressure: 127.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:00 14.364378 0.723507 LBFGSLineSearch: 1 01:24:01 14.328121 0.195004 LBFGSLineSearch: 2 01:24:02 14.326471 0.077245 LBFGSLineSearch: 3 01:24:02 14.325938 0.050834 LBFGSLineSearch: 4 01:24:03 14.325671 0.041666 LBFGSLineSearch: 5 01:24:03 14.325537 0.024311 LBFGSLineSearch: 6 01:24:04 14.325479 0.024202 LBFGSLineSearch: 7 01:24:04 14.325345 0.016312 LBFGSLineSearch: 8 01:24:04 14.325307 0.006234 LBFGSLineSearch: 9 01:24:05 14.325303 0.000560 LBFGSLineSearch: 10 01:24:05 14.325303 0.000032 LBFGSLineSearch: 11 01:24:05 14.325303 0.000001 Minimization converged after 11 steps. Pressure: 143.67514218359963 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:15 18.299587 0.794857 LBFGSLineSearch: 1 01:24:17 18.258050 0.204643 LBFGSLineSearch: 2 01:24:18 18.256279 0.077328 LBFGSLineSearch: 3 01:24:18 18.255739 0.052153 LBFGSLineSearch: 4 01:24:18 18.255460 0.038566 LBFGSLineSearch: 5 01:24:18 18.255355 0.024779 LBFGSLineSearch: 6 01:24:19 18.255299 0.026341 LBFGSLineSearch: 7 01:24:19 18.255164 0.013203 LBFGSLineSearch: 8 01:24:20 18.255144 0.003542 LBFGSLineSearch: 9 01:24:21 18.255143 0.000208 LBFGSLineSearch: 10 01:24:22 18.255143 0.000039 LBFGSLineSearch: 11 01:24:22 18.255143 0.000000 Minimization converged after 11 steps. Pressure: 161.26989438654368 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:33 22.618043 0.872580 LBFGSLineSearch: 1 01:24:34 22.570582 0.214630 LBFGSLineSearch: 2 01:24:34 22.568686 0.077366 LBFGSLineSearch: 3 01:24:34 22.568140 0.053213 LBFGSLineSearch: 4 01:24:34 22.567853 0.033923 LBFGSLineSearch: 5 01:24:35 22.567776 0.025191 LBFGSLineSearch: 6 01:24:35 22.567720 0.028870 LBFGSLineSearch: 7 01:24:35 22.567592 0.009154 LBFGSLineSearch: 8 01:24:35 22.567585 0.001691 LBFGSLineSearch: 9 01:24:36 22.567585 0.000029 LBFGSLineSearch: 10 01:24:36 22.567585 0.000001 Minimization converged after 10 steps. Pressure: 181.01933598375615 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:24:46 27.353454 0.957174 LBFGSLineSearch: 1 01:24:46 27.299362 0.224990 LBFGSLineSearch: 2 01:24:47 27.297340 0.079911 LBFGSLineSearch: 3 01:24:48 27.296784 0.053933 LBFGSLineSearch: 4 01:24:49 27.296498 0.028845 LBFGSLineSearch: 5 01:24:50 27.296445 0.025494 LBFGSLineSearch: 6 01:24:50 27.296385 0.031538 LBFGSLineSearch: 7 01:24:50 27.296274 0.004733 LBFGSLineSearch: 8 01:24:50 27.296273 0.000656 LBFGSLineSearch: 9 01:24:51 27.296273 0.000000 Minimization converged after 9 steps. Pressure: 203.18733465192938 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:01 32.542114 1.049169 LBFGSLineSearch: 1 01:25:02 32.480617 0.235772 LBFGSLineSearch: 2 01:25:04 32.478467 0.083658 LBFGSLineSearch: 3 01:25:05 32.477897 0.054197 LBFGSLineSearch: 4 01:25:05 32.477623 0.028169 LBFGSLineSearch: 5 01:25:07 32.477570 0.022511 LBFGSLineSearch: 6 01:25:08 32.477452 0.015637 LBFGSLineSearch: 7 01:25:09 32.477434 0.004116 LBFGSLineSearch: 8 01:25:09 32.477433 0.000073 LBFGSLineSearch: 9 01:25:10 32.477433 0.000001 Minimization converged after 9 steps. Pressure: 228.07007184392677 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:21 38.223076 1.149129 LBFGSLineSearch: 1 01:25:23 38.153324 0.247011 LBFGSLineSearch: 2 01:25:24 38.151045 0.089042 LBFGSLineSearch: 3 01:25:26 38.150297 0.053347 LBFGSLineSearch: 4 01:25:26 38.150204 0.027990 LBFGSLineSearch: 5 01:25:27 38.150156 0.027649 LBFGSLineSearch: 6 01:25:27 38.150044 0.003485 LBFGSLineSearch: 7 01:25:27 38.150042 0.000023 LBFGSLineSearch: 8 01:25:28 38.150042 0.000000 Minimization converged after 8 steps. Pressure: 255.99999999999997 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:35 44.438324 1.257657 LBFGSLineSearch: 1 01:25:35 44.359390 0.258764 LBFGSLineSearch: 2 01:25:38 44.356982 0.096519 LBFGSLineSearch: 3 01:25:40 44.356367 0.052777 LBFGSLineSearch: 4 01:25:42 44.356144 0.027388 LBFGSLineSearch: 5 01:25:43 44.356070 0.026205 LBFGSLineSearch: 6 01:25:45 44.356006 0.009316 LBFGSLineSearch: 7 01:25:47 44.356004 0.000814 LBFGSLineSearch: 8 01:25:48 44.356004 0.000007 Minimization converged after 8 steps. Pressure: 287.35028436719927 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:25:59 51.232960 1.375395 LBFGSLineSearch: 1 01:26:00 51.143831 0.271076 LBFGSLineSearch: 2 01:26:00 51.141294 0.106520 LBFGSLineSearch: 3 01:26:00 51.140644 0.050700 LBFGSLineSearch: 4 01:26:00 51.140456 0.026713 LBFGSLineSearch: 5 01:26:01 51.140383 0.019345 LBFGSLineSearch: 6 01:26:01 51.140340 0.009630 LBFGSLineSearch: 7 01:26:01 51.140335 0.000850 LBFGSLineSearch: 8 01:26:01 51.140335 0.000040 LBFGSLineSearch: 9 01:26:01 51.140335 0.000001 Minimization converged after 9 steps. Pressure: 322.5397887730874 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:10 58.655404 1.503014 LBFGSLineSearch: 1 01:26:11 58.554974 0.284020 LBFGSLineSearch: 2 01:26:12 58.552310 0.119444 LBFGSLineSearch: 3 01:26:12 58.551614 0.047375 LBFGSLineSearch: 4 01:26:12 58.551463 0.025648 LBFGSLineSearch: 5 01:26:13 58.551398 0.018395 LBFGSLineSearch: 6 01:26:13 58.551363 0.008223 LBFGSLineSearch: 7 01:26:13 58.551360 0.000532 LBFGSLineSearch: 8 01:26:14 58.551360 0.000020 LBFGSLineSearch: 9 01:26:14 58.551360 0.000000 Minimization converged after 9 steps. Pressure: 362.0386719675123 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:22 66.757593 1.641247 LBFGSLineSearch: 1 01:26:23 66.644655 0.297634 LBFGSLineSearch: 2 01:26:23 66.641869 0.135639 LBFGSLineSearch: 3 01:26:23 66.641112 0.042468 LBFGSLineSearch: 4 01:26:23 66.641000 0.024275 LBFGSLineSearch: 5 01:26:24 66.640946 0.019285 LBFGSLineSearch: 6 01:26:25 66.640918 0.008748 LBFGSLineSearch: 7 01:26:26 66.640914 0.000274 LBFGSLineSearch: 8 01:26:26 66.640914 0.000059 LBFGSLineSearch: 9 01:26:27 66.640914 0.000000 Minimization converged after 9 steps. Pressure: 406.3746693038588 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:37 75.595194 1.790856 LBFGSLineSearch: 1 01:26:38 75.494829 0.911771 LBFGSLineSearch: 2 01:26:39 75.465537 0.153821 LBFGSLineSearch: 3 01:26:40 75.464833 0.062715 LBFGSLineSearch: 4 01:26:40 75.464640 0.029656 LBFGSLineSearch: 5 01:26:41 75.464613 0.020087 LBFGSLineSearch: 6 01:26:41 75.464585 0.022320 LBFGSLineSearch: 7 01:26:42 75.464556 0.000032 LBFGSLineSearch: 8 01:26:43 75.464556 0.000000 Minimization converged after 8 steps. Pressure: 456.1401436878536 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:26:51 85.227831 1.952655 LBFGSLineSearch: 1 01:26:52 85.111229 0.929063 LBFGSLineSearch: 2 01:26:53 85.082814 0.177058 LBFGSLineSearch: 3 01:26:54 85.082070 0.080878 LBFGSLineSearch: 4 01:26:55 85.081862 0.027695 LBFGSLineSearch: 5 01:26:55 85.081837 0.018627 LBFGSLineSearch: 6 01:26:56 85.081815 0.019374 LBFGSLineSearch: 7 01:26:57 85.081793 0.000089 LBFGSLineSearch: 8 01:26:58 85.081793 0.000001 Minimization converged after 8 steps. Pressure: 511.99999999999955 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:09 95.719314 2.127505 LBFGSLineSearch: 1 01:27:10 95.584338 0.936664 LBFGSLineSearch: 2 01:27:11 95.557394 0.204585 LBFGSLineSearch: 3 01:27:12 95.556635 0.109759 LBFGSLineSearch: 4 01:27:13 95.556361 0.024663 LBFGSLineSearch: 5 01:27:14 95.556341 0.017185 LBFGSLineSearch: 6 01:27:15 95.556326 0.015498 LBFGSLineSearch: 7 01:27:16 95.556309 0.000952 LBFGSLineSearch: 8 01:27:17 95.556309 0.000368 LBFGSLineSearch: 9 01:27:18 95.556309 0.000001 Minimization converged after 9 steps. Pressure: 574.7005687343986 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:26 107.137883 2.316315 LBFGSLineSearch: 1 01:27:26 106.982239 0.932123 LBFGSLineSearch: 2 01:27:27 106.957386 0.236769 LBFGSLineSearch: 3 01:27:27 106.956397 0.057595 LBFGSLineSearch: 4 01:27:28 106.956239 0.020465 LBFGSLineSearch: 5 01:27:29 106.956224 0.013614 LBFGSLineSearch: 6 01:27:31 106.956214 0.012852 LBFGSLineSearch: 7 01:27:35 106.956204 0.000034 LBFGSLineSearch: 8 01:27:37 106.956204 0.000000 Minimization converged after 8 steps. Pressure: 645.0795775461748 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:27:50 119.556454 2.520050 LBFGSLineSearch: 1 01:27:50 119.377715 0.912581 LBFGSLineSearch: 2 01:27:51 119.355569 0.273977 LBFGSLineSearch: 3 01:27:51 119.354411 0.061373 LBFGSLineSearch: 4 01:27:51 119.354272 0.015787 LBFGSLineSearch: 5 01:27:51 119.354263 0.010608 LBFGSLineSearch: 6 01:27:52 119.354257 0.009463 LBFGSLineSearch: 7 01:27:52 119.354252 0.000077 LBFGSLineSearch: 8 01:27:52 119.354252 0.000001 Minimization converged after 8 steps. Pressure: 724.077343935024 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:01 133.052883 2.739727 LBFGSLineSearch: 1 01:28:03 132.848532 0.874730 LBFGSLineSearch: 2 01:28:05 132.829650 0.316624 LBFGSLineSearch: 3 01:28:09 132.828282 0.065561 LBFGSLineSearch: 4 01:28:12 132.828158 0.010771 LBFGSLineSearch: 5 01:28:14 132.828154 0.006920 LBFGSLineSearch: 6 01:28:16 132.828152 0.005718 LBFGSLineSearch: 7 01:28:19 132.828150 0.000089 LBFGSLineSearch: 8 01:28:21 132.828150 0.000001 Minimization converged after 8 steps. Pressure: 812.7493386077177 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:31 147.710234 2.976417 LBFGSLineSearch: 1 01:28:33 147.477724 0.814733 LBFGSLineSearch: 2 01:28:36 147.462534 0.365121 LBFGSLineSearch: 3 01:28:37 147.460918 0.069369 LBFGSLineSearch: 4 01:28:37 147.460797 0.005947 LBFGSLineSearch: 5 01:28:38 147.460796 0.002349 LBFGSLineSearch: 6 01:28:38 147.460796 0.001514 LBFGSLineSearch: 7 01:28:39 147.460796 0.000021 LBFGSLineSearch: 8 01:28:40 147.460796 0.000000 Minimization converged after 8 steps. Pressure: 912.2802873757072 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:28:52 163.617060 3.231253 LBFGSLineSearch: 1 01:28:52 163.353897 0.728173 LBFGSLineSearch: 2 01:28:53 163.342605 0.419871 LBFGSLineSearch: 3 01:28:54 163.340703 0.075365 LBFGSLineSearch: 4 01:28:55 163.340563 0.004570 LBFGSLineSearch: 5 01:28:55 163.340562 0.002777 LBFGSLineSearch: 6 01:28:56 163.340562 0.003819 LBFGSLineSearch: 7 01:28:56 163.340561 0.000117 LBFGSLineSearch: 8 01:28:58 163.340561 0.000002 Minimization converged after 8 steps. Pressure: 1023.9999999999992 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:08 180.867688 3.505427 LBFGSLineSearch: 1 01:29:09 180.571555 0.609975 LBFGSLineSearch: 2 01:29:10 180.564009 0.481215 LBFGSLineSearch: 3 01:29:12 180.561788 0.102949 LBFGSLineSearch: 4 01:29:13 180.561594 0.011284 LBFGSLineSearch: 5 01:29:15 180.561590 0.007854 LBFGSLineSearch: 6 01:29:17 180.561587 0.011859 LBFGSLineSearch: 7 01:29:18 180.561584 0.000044 LBFGSLineSearch: 8 01:29:20 180.561584 0.000001 Minimization converged after 8 steps. Pressure: 1149.4011374687973 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:28 199.562524 3.800189 LBFGSLineSearch: 1 01:29:28 199.231436 0.454320 LBFGSLineSearch: 2 01:29:29 199.225656 0.322164 LBFGSLineSearch: 3 01:29:29 199.224098 0.022685 LBFGSLineSearch: 4 01:29:29 199.224083 0.018771 LBFGSLineSearch: 5 01:29:30 199.224064 0.000709 LBFGSLineSearch: 6 01:29:30 199.224064 0.000003 Minimization converged after 6 steps. Pressure: 1290.15915509235 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:40 219.808359 4.116858 LBFGSLineSearch: 1 01:29:41 219.440881 0.500193 LBFGSLineSearch: 2 01:29:41 219.436121 0.323815 LBFGSLineSearch: 3 01:29:42 219.434648 0.026519 LBFGSLineSearch: 4 01:29:43 219.434590 0.012820 LBFGSLineSearch: 5 01:29:44 219.434581 0.000324 LBFGSLineSearch: 6 01:29:45 219.434581 0.000003 Minimization converged after 6 steps. Pressure: 1448.1546878700483 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:29:57 241.718702 4.456825 LBFGSLineSearch: 1 01:29:57 241.314218 0.557441 LBFGSLineSearch: 2 01:29:58 241.308250 0.367782 LBFGSLineSearch: 3 01:29:58 241.306535 0.046491 LBFGSLineSearch: 4 01:29:58 241.306464 0.039706 LBFGSLineSearch: 5 01:29:59 241.306413 0.000348 LBFGSLineSearch: 6 01:29:59 241.306413 0.000001 Minimization converged after 6 steps. Pressure: 1625.498677215434 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:08 265.414117 4.821540 LBFGSLineSearch: 1 01:30:10 264.973187 0.709424 LBFGSLineSearch: 2 01:30:10 264.964832 0.795169 LBFGSLineSearch: 3 01:30:12 264.961009 0.186236 LBFGSLineSearch: 4 01:30:13 264.960057 0.044343 LBFGSLineSearch: 5 01:30:14 264.959996 0.033016 LBFGSLineSearch: 6 01:30:15 264.959933 0.031014 LBFGSLineSearch: 7 01:30:17 264.959891 0.000215 LBFGSLineSearch: 8 01:30:18 264.959891 0.000006 Minimization converged after 8 steps. Pressure: 1824.560574751413 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:28 291.022597 5.212548 LBFGSLineSearch: 1 01:30:29 290.547408 1.130644 LBFGSLineSearch: 2 01:30:30 290.528606 0.889127 LBFGSLineSearch: 3 01:30:31 290.524157 0.222713 LBFGSLineSearch: 4 01:30:32 290.522975 0.040727 LBFGSLineSearch: 5 01:30:35 290.522887 0.044764 LBFGSLineSearch: 6 01:30:38 290.522760 0.008610 LBFGSLineSearch: 7 01:30:40 290.522758 0.000828 LBFGSLineSearch: 8 01:30:41 290.522758 0.000001 Minimization converged after 8 steps. Pressure: 2047.9999999999984 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:30:50 318.679950 5.631438 LBFGSLineSearch: 1 01:30:50 318.174894 1.637110 LBFGSLineSearch: 2 01:30:52 318.137435 0.986979 LBFGSLineSearch: 3 01:30:55 318.132211 0.246568 LBFGSLineSearch: 4 01:30:57 318.130872 0.048701 LBFGSLineSearch: 5 01:30:58 318.130781 0.049638 LBFGSLineSearch: 6 01:31:00 318.130646 0.042440 LBFGSLineSearch: 7 01:31:01 318.130576 0.002096 LBFGSLineSearch: 8 01:31:02 318.130576 0.000184 LBFGSLineSearch: 9 01:31:02 318.130576 0.000002 Minimization converged after 9 steps. Pressure: 2298.802274937595 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:10 348.530243 6.079936 LBFGSLineSearch: 1 01:31:11 348.002622 2.241790 LBFGSLineSearch: 2 01:31:11 347.935094 1.086790 LBFGSLineSearch: 3 01:31:12 347.929035 0.262705 LBFGSLineSearch: 4 01:31:13 347.927549 0.070547 LBFGSLineSearch: 5 01:31:13 347.927397 0.058824 LBFGSLineSearch: 6 01:31:15 347.927229 0.054344 LBFGSLineSearch: 7 01:31:15 347.927125 0.003619 LBFGSLineSearch: 8 01:31:15 347.927125 0.000285 LBFGSLineSearch: 9 01:31:15 347.927125 0.000003 Minimization converged after 9 steps. Pressure: 2580.3183101847 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:28 380.726180 6.559814 LBFGSLineSearch: 1 01:31:29 380.187113 2.959263 LBFGSLineSearch: 2 01:31:29 380.073964 1.184614 LBFGSLineSearch: 3 01:31:31 380.067082 0.275947 LBFGSLineSearch: 4 01:31:32 380.065452 0.106917 LBFGSLineSearch: 5 01:31:32 380.065171 0.066487 LBFGSLineSearch: 6 01:31:34 380.064945 0.055458 LBFGSLineSearch: 7 01:31:34 380.064834 0.026909 LBFGSLineSearch: 8 01:31:35 380.064806 0.000402 LBFGSLineSearch: 9 01:31:37 380.064806 0.000009 Minimization converged after 9 steps. Pressure: 2896.3093757400993 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:31:48 415.429509 7.072935 LBFGSLineSearch: 1 01:31:49 414.713505 0.651328 LBFGSLineSearch: 2 01:31:50 414.707384 0.482363 LBFGSLineSearch: 3 01:31:50 414.705845 0.078235 LBFGSLineSearch: 4 01:31:51 414.705228 0.076223 LBFGSLineSearch: 5 01:31:51 414.705015 0.008436 LBFGSLineSearch: 6 01:31:51 414.705013 0.000254 LBFGSLineSearch: 7 01:31:51 414.705013 0.000082 LBFGSLineSearch: 8 01:31:51 414.705013 0.000002 Minimization converged after 8 steps. Pressure: 3250.9973544308687 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:01 452.811313 7.621262 LBFGSLineSearch: 1 01:32:04 452.027159 0.660024 LBFGSLineSearch: 2 01:32:07 452.021028 0.490224 LBFGSLineSearch: 3 01:32:11 452.019601 0.083470 LBFGSLineSearch: 4 01:32:15 452.018558 0.121005 LBFGSLineSearch: 5 01:32:16 452.018360 0.020820 LBFGSLineSearch: 6 01:32:16 452.018352 0.000462 LBFGSLineSearch: 7 01:32:17 452.018352 0.000116 LBFGSLineSearch: 8 01:32:17 452.018352 0.000004 Minimization converged after 8 steps. Pressure: 3649.1211495028265 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:24 493.051994 8.206733 LBFGSLineSearch: 1 01:32:25 492.194112 0.659900 LBFGSLineSearch: 2 01:32:27 492.188053 0.484075 LBFGSLineSearch: 3 01:32:30 492.186810 0.088855 LBFGSLineSearch: 4 01:32:33 492.185056 0.239204 LBFGSLineSearch: 5 01:32:38 492.183713 0.108746 LBFGSLineSearch: 6 01:32:39 488.088836 5.774473 LineSearch failed.Assuming it is non-fatal and accepting result with disclaimer. Minimization stalled after 6 steps. Final forces: [[ 2.06137368e-28 -2.06137368e-28 -9.49847687e-29] [ 5.71219941e+00 -2.63038231e+00 2.71272947e-16] [-5.71219941e+00 2.63038231e+00 -8.26384459e-16] [ 2.63038231e+00 5.71219941e+00 -2.02864142e-16] [-2.63038231e+00 -5.71219941e+00 -2.14883289e-16]] Final stress: [-2.21565071e+01 -2.21565071e+01 -2.41185571e+01 -8.15904435e-15 5.71158312e-15 4.47199427e-14] Pressure: 4095.9999999999973 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:52 531.828518 10.690962 Failed to get energy or crystal structure at pressure 4095.9999999999973 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.') Pressure: 0.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:32:53 -23.090751 0.000201 LBFGSLineSearch: 1 01:32:54 -23.090751 0.000040 LBFGSLineSearch: 2 01:32:55 -23.090751 0.000011 LBFGSLineSearch: 3 01:32:56 -23.090751 0.000003 Minimization converged after 3 steps. Pressure: -0.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:06 -23.275183 0.036887 LBFGSLineSearch: 1 01:33:09 -23.275384 0.024824 LBFGSLineSearch: 2 01:33:11 -23.275459 0.018415 LBFGSLineSearch: 3 01:33:12 -23.275489 0.011299 LBFGSLineSearch: 4 01:33:13 -23.275506 0.007701 LBFGSLineSearch: 5 01:33:15 -23.275515 0.011277 LBFGSLineSearch: 6 01:33:19 -23.275541 0.007294 LBFGSLineSearch: 7 01:33:21 -23.275548 0.004922 LBFGSLineSearch: 8 01:33:22 -23.275550 0.003320 LBFGSLineSearch: 9 01:33:23 -23.275566 0.003856 LBFGSLineSearch: 10 01:33:24 -23.275571 0.001373 LBFGSLineSearch: 11 01:33:25 -23.275572 0.000002 Minimization converged after 11 steps. Pressure: -1.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:33 -23.460785 0.037044 LBFGSLineSearch: 1 01:33:34 -23.460988 0.025174 LBFGSLineSearch: 2 01:33:35 -23.461066 0.018837 LBFGSLineSearch: 3 01:33:35 -23.461098 0.011686 LBFGSLineSearch: 4 01:33:35 -23.461115 0.007844 LBFGSLineSearch: 5 01:33:36 -23.461124 0.011293 LBFGSLineSearch: 6 01:33:36 -23.461151 0.007548 LBFGSLineSearch: 7 01:33:37 -23.461159 0.005119 LBFGSLineSearch: 8 01:33:38 -23.461161 0.003450 LBFGSLineSearch: 9 01:33:39 -23.461178 0.004027 LBFGSLineSearch: 10 01:33:39 -23.461184 0.001589 LBFGSLineSearch: 11 01:33:40 -23.461185 0.000002 Minimization converged after 11 steps. Pressure: -1.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:33:51 -23.647202 0.037206 LBFGSLineSearch: 1 01:33:53 -23.647408 0.025527 LBFGSLineSearch: 2 01:33:54 -23.647490 0.019279 LBFGSLineSearch: 3 01:33:55 -23.647523 0.012096 LBFGSLineSearch: 4 01:33:56 -23.647541 0.007990 LBFGSLineSearch: 5 01:33:57 -23.647551 0.011300 LBFGSLineSearch: 6 01:33:57 -23.647578 0.007811 LBFGSLineSearch: 7 01:33:58 -23.647587 0.005334 LBFGSLineSearch: 8 01:33:59 -23.647589 0.003590 LBFGSLineSearch: 9 01:34:00 -23.647606 0.004164 LBFGSLineSearch: 10 01:34:02 -23.647613 0.001815 LBFGSLineSearch: 11 01:34:03 -23.647614 0.000003 Minimization converged after 11 steps. Pressure: -2.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:10 -23.834461 0.037372 LBFGSLineSearch: 1 01:34:10 -23.834670 0.025890 LBFGSLineSearch: 2 01:34:11 -23.834755 0.019744 LBFGSLineSearch: 3 01:34:11 -23.834790 0.012531 LBFGSLineSearch: 4 01:34:11 -23.834810 0.008141 LBFGSLineSearch: 5 01:34:11 -23.834819 0.011300 LBFGSLineSearch: 6 01:34:12 -23.834848 0.008084 LBFGSLineSearch: 7 01:34:12 -23.834858 0.005568 LBFGSLineSearch: 8 01:34:12 -23.834859 0.004174 LBFGSLineSearch: 9 01:34:13 -23.834863 0.005035 LBFGSLineSearch: 10 01:34:14 -23.834887 0.001025 LBFGSLineSearch: 11 01:34:14 -23.834887 0.000131 LBFGSLineSearch: 12 01:34:14 -23.834887 0.000000 Minimization converged after 12 steps. Pressure: -2.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:25 -24.022590 0.037541 LBFGSLineSearch: 1 01:34:26 -24.022802 0.026258 LBFGSLineSearch: 2 01:34:27 -24.022891 0.020230 LBFGSLineSearch: 3 01:34:28 -24.022928 0.012991 LBFGSLineSearch: 4 01:34:29 -24.022948 0.008295 LBFGSLineSearch: 5 01:34:32 -24.022958 0.011292 LBFGSLineSearch: 6 01:34:34 -24.022987 0.008366 LBFGSLineSearch: 7 01:34:35 -24.022998 0.005823 LBFGSLineSearch: 8 01:34:35 -24.023000 0.004343 LBFGSLineSearch: 9 01:34:37 -24.023004 0.005093 LBFGSLineSearch: 10 01:34:39 -24.023030 0.001181 LBFGSLineSearch: 11 01:34:40 -24.023030 0.000158 LBFGSLineSearch: 12 01:34:41 -24.023030 0.000000 Minimization converged after 12 steps. Pressure: -3.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:34:50 -24.211618 0.037718 LBFGSLineSearch: 1 01:34:52 -24.211833 0.026639 LBFGSLineSearch: 2 01:34:53 -24.211927 0.020745 LBFGSLineSearch: 3 01:34:54 -24.211965 0.013483 LBFGSLineSearch: 4 01:34:56 -24.211987 0.008456 LBFGSLineSearch: 5 01:34:57 -24.211997 0.011278 LBFGSLineSearch: 6 01:34:59 -24.212027 0.008661 LBFGSLineSearch: 7 01:35:00 -24.212039 0.006105 LBFGSLineSearch: 8 01:35:01 -24.212042 0.004527 LBFGSLineSearch: 9 01:35:02 -24.212045 0.005154 LBFGSLineSearch: 10 01:35:03 -24.212073 0.001368 LBFGSLineSearch: 11 01:35:03 -24.212074 0.000193 LBFGSLineSearch: 12 01:35:04 -24.212074 0.000000 Minimization converged after 12 steps. Pressure: -3.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:14 -24.401578 0.037901 LBFGSLineSearch: 1 01:35:16 -24.401796 0.027030 LBFGSLineSearch: 2 01:35:16 -24.401894 0.021288 LBFGSLineSearch: 3 01:35:17 -24.401935 0.014007 LBFGSLineSearch: 4 01:35:17 -24.401959 0.008623 LBFGSLineSearch: 5 01:35:17 -24.401969 0.011255 LBFGSLineSearch: 6 01:35:18 -24.401999 0.008967 LBFGSLineSearch: 7 01:35:19 -24.402013 0.006416 LBFGSLineSearch: 8 01:35:20 -24.402016 0.004728 LBFGSLineSearch: 9 01:35:20 -24.402020 0.005216 LBFGSLineSearch: 10 01:35:22 -24.402050 0.001592 LBFGSLineSearch: 11 01:35:22 -24.402050 0.000239 LBFGSLineSearch: 12 01:35:23 -24.402050 0.000000 Minimization converged after 12 steps. Pressure: -4.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:35 -24.592505 0.038091 LBFGSLineSearch: 1 01:35:35 -24.592726 0.027432 LBFGSLineSearch: 2 01:35:36 -24.592829 0.021862 LBFGSLineSearch: 3 01:35:36 -24.592872 0.014566 LBFGSLineSearch: 4 01:35:38 -24.592897 0.008796 LBFGSLineSearch: 5 01:35:41 -24.592907 0.011223 LBFGSLineSearch: 6 01:35:42 -24.592938 0.009284 LBFGSLineSearch: 7 01:35:42 -24.592954 0.006760 LBFGSLineSearch: 8 01:35:42 -24.592957 0.004949 LBFGSLineSearch: 9 01:35:43 -24.592961 0.005279 LBFGSLineSearch: 10 01:35:43 -24.592994 0.001862 LBFGSLineSearch: 11 01:35:44 -24.592995 0.000302 LBFGSLineSearch: 12 01:35:44 -24.592995 0.000000 Minimization converged after 12 steps. Pressure: -4.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:35:52 -24.784436 0.038288 LBFGSLineSearch: 1 01:35:53 -24.784661 0.027846 LBFGSLineSearch: 2 01:35:54 -24.784768 0.022469 LBFGSLineSearch: 3 01:35:55 -24.784814 0.015165 LBFGSLineSearch: 4 01:35:56 -24.784841 0.008977 LBFGSLineSearch: 5 01:35:59 -24.784852 0.011181 LBFGSLineSearch: 6 01:36:01 -24.784882 0.009614 LBFGSLineSearch: 7 01:36:04 -24.784901 0.007143 LBFGSLineSearch: 8 01:36:08 -24.784904 0.005195 LBFGSLineSearch: 9 01:36:14 -24.784909 0.005342 LBFGSLineSearch: 10 01:36:17 -24.784944 0.002187 LBFGSLineSearch: 11 01:36:17 -24.784945 0.000387 LBFGSLineSearch: 12 01:36:18 -24.784945 0.000000 Minimization converged after 12 steps. Pressure: -5.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:28 -24.977413 0.038494 LBFGSLineSearch: 1 01:36:30 -24.977641 0.028273 LBFGSLineSearch: 2 01:36:31 -24.977755 0.023113 LBFGSLineSearch: 3 01:36:31 -24.977802 0.015808 LBFGSLineSearch: 4 01:36:31 -24.977832 0.009256 LBFGSLineSearch: 5 01:36:34 -24.977843 0.011129 LBFGSLineSearch: 6 01:36:37 -24.977874 0.009957 LBFGSLineSearch: 7 01:36:39 -24.977894 0.007570 LBFGSLineSearch: 8 01:36:41 -24.977899 0.005470 LBFGSLineSearch: 9 01:36:42 -24.977903 0.005404 LBFGSLineSearch: 10 01:36:45 -24.977942 0.002577 LBFGSLineSearch: 11 01:36:47 -24.977944 0.000506 LBFGSLineSearch: 12 01:36:48 -24.977944 0.000001 Minimization converged after 12 steps. Pressure: -5.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:36:58 -25.171482 0.038708 LBFGSLineSearch: 1 01:37:01 -25.171714 0.028713 LBFGSLineSearch: 2 01:37:03 -25.171833 0.023796 LBFGSLineSearch: 3 01:37:05 -25.171897 0.016470 LBFGSLineSearch: 4 01:37:07 -25.171921 0.010474 LBFGSLineSearch: 5 01:37:08 -25.171982 0.005853 LBFGSLineSearch: 6 01:37:08 -25.172000 0.009287 LBFGSLineSearch: 7 01:37:09 -25.172037 0.000099 LBFGSLineSearch: 8 01:37:10 -25.172037 0.000044 LBFGSLineSearch: 9 01:37:10 -25.172037 0.000000 Minimization converged after 9 steps. Pressure: -6.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:19 -25.366693 0.038931 LBFGSLineSearch: 1 01:37:21 -25.366929 0.029168 LBFGSLineSearch: 2 01:37:21 -25.367055 0.024521 LBFGSLineSearch: 3 01:37:22 -25.367123 0.017053 LBFGSLineSearch: 4 01:37:22 -25.367149 0.010660 LBFGSLineSearch: 5 01:37:23 -25.367213 0.006328 LBFGSLineSearch: 6 01:37:23 -25.367219 0.006660 LBFGSLineSearch: 7 01:37:24 -25.367275 0.000196 LBFGSLineSearch: 8 01:37:25 -25.367275 0.000002 Minimization converged after 8 steps. Pressure: -6.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:36 -25.563104 0.039167 LBFGSLineSearch: 1 01:37:39 -25.563343 0.029639 LBFGSLineSearch: 2 01:37:40 -25.563476 0.025294 LBFGSLineSearch: 3 01:37:41 -25.563550 0.017686 LBFGSLineSearch: 4 01:37:42 -25.563577 0.010856 LBFGSLineSearch: 5 01:37:42 -25.563645 0.006824 LBFGSLineSearch: 6 01:37:43 -25.563650 0.006360 LBFGSLineSearch: 7 01:37:44 -25.563713 0.001142 LBFGSLineSearch: 8 01:37:45 -25.563715 0.000017 LBFGSLineSearch: 9 01:37:45 -25.563715 0.000000 Minimization converged after 9 steps. Pressure: -7.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:37:56 -25.760778 0.039413 LBFGSLineSearch: 1 01:37:57 -25.761090 0.035312 LBFGSLineSearch: 2 01:38:01 -25.761260 0.011356 LBFGSLineSearch: 3 01:38:04 -25.761332 0.007980 LBFGSLineSearch: 4 01:38:05 -25.761342 0.006614 LBFGSLineSearch: 5 01:38:07 -25.761352 0.008255 LBFGSLineSearch: 6 01:38:08 -25.761405 0.005832 LBFGSLineSearch: 7 01:38:08 -25.761423 0.000600 LBFGSLineSearch: 8 01:38:08 -25.761423 0.000038 LBFGSLineSearch: 9 01:38:08 -25.761423 0.000001 Minimization converged after 9 steps. Pressure: -7.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:18 -25.959790 0.039673 LBFGSLineSearch: 1 01:38:19 -25.960111 0.036227 LBFGSLineSearch: 2 01:38:20 -25.960292 0.011571 LBFGSLineSearch: 3 01:38:20 -25.960368 0.008458 LBFGSLineSearch: 4 01:38:21 -25.960380 0.006940 LBFGSLineSearch: 5 01:38:22 -25.960391 0.008710 LBFGSLineSearch: 6 01:38:23 -25.960451 0.006729 LBFGSLineSearch: 7 01:38:24 -25.960474 0.001121 LBFGSLineSearch: 8 01:38:25 -25.960474 0.000081 LBFGSLineSearch: 9 01:38:27 -25.960474 0.000002 Minimization converged after 9 steps. Pressure: -8.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:36 -26.160224 0.039950 LBFGSLineSearch: 1 01:38:38 -26.160554 0.037191 LBFGSLineSearch: 2 01:38:40 -26.160750 0.011795 LBFGSLineSearch: 3 01:38:40 -26.160828 0.008943 LBFGSLineSearch: 4 01:38:41 -26.160844 0.007313 LBFGSLineSearch: 5 01:38:41 -26.160857 0.009299 LBFGSLineSearch: 6 01:38:41 -26.160925 0.007696 LBFGSLineSearch: 7 01:38:42 -26.160954 0.001628 LBFGSLineSearch: 8 01:38:42 -26.160955 0.000126 LBFGSLineSearch: 9 01:38:42 -26.160955 0.000004 Minimization converged after 9 steps. Pressure: -8.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:38:52 -26.362184 0.040247 LBFGSLineSearch: 1 01:38:52 -26.362523 0.038208 LBFGSLineSearch: 2 01:38:53 -26.362735 0.011999 LBFGSLineSearch: 3 01:38:53 -26.362809 0.013546 LBFGSLineSearch: 4 01:38:54 -26.362835 0.007574 LBFGSLineSearch: 5 01:38:54 -26.362843 0.009170 LBFGSLineSearch: 6 01:38:54 -26.362953 0.003656 LBFGSLineSearch: 7 01:38:55 -26.362971 0.000258 LBFGSLineSearch: 8 01:38:55 -26.362971 0.000020 LBFGSLineSearch: 9 01:38:55 -26.362971 0.000000 Minimization converged after 9 steps. Pressure: -9.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:05 -26.565795 0.040565 LBFGSLineSearch: 1 01:39:06 -26.566146 0.039735 LBFGSLineSearch: 2 01:39:07 -26.566379 0.012444 LBFGSLineSearch: 3 01:39:09 -26.566415 0.018104 LBFGSLineSearch: 4 01:39:10 -26.566489 0.008436 LBFGSLineSearch: 5 01:39:11 -26.566612 0.016642 LBFGSLineSearch: 6 01:39:12 -26.566653 0.004661 LBFGSLineSearch: 7 01:39:12 -26.566656 0.000009 Minimization converged after 7 steps. Pressure: -9.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:21 -26.771232 0.040924 LBFGSLineSearch: 1 01:39:23 -26.771597 0.040958 LBFGSLineSearch: 2 01:39:24 -26.771854 0.012306 LBFGSLineSearch: 3 01:39:26 -26.771937 0.012700 LBFGSLineSearch: 4 01:39:27 -26.771972 0.008561 LBFGSLineSearch: 5 01:39:27 -26.771984 0.011100 LBFGSLineSearch: 6 01:39:28 -26.772173 0.004698 LBFGSLineSearch: 7 01:39:28 -26.772197 0.000868 LBFGSLineSearch: 8 01:39:28 -26.772198 0.000067 LBFGSLineSearch: 9 01:39:28 -26.772198 0.000001 Minimization converged after 9 steps. Pressure: -10.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:39:40 -26.978753 0.041311 LBFGSLineSearch: 1 01:39:41 -26.979132 0.042433 LBFGSLineSearch: 2 01:39:42 -26.979417 0.012459 LBFGSLineSearch: 3 01:39:43 -26.979502 0.014183 LBFGSLineSearch: 4 01:39:43 -26.979547 0.009223 LBFGSLineSearch: 5 01:39:45 -26.979562 0.011834 LBFGSLineSearch: 6 01:39:47 -26.979851 0.011405 LBFGSLineSearch: 7 01:39:47 -26.979904 0.003172 LBFGSLineSearch: 8 01:39:50 -26.979911 0.000193 LBFGSLineSearch: 9 01:39:55 -26.979912 0.000060 LBFGSLineSearch: 10 01:39:59 -26.979912 0.000004 Minimization converged after 10 steps. Pressure: -10.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:40:10 -27.188911 0.041799 LBFGSLineSearch: 1 01:40:16 -27.189307 0.044181 LBFGSLineSearch: 2 01:40:22 -27.189628 0.012741 LBFGSLineSearch: 3 01:40:25 -27.189684 0.012562 LBFGSLineSearch: 4 01:40:27 -27.189785 0.012165 LBFGSLineSearch: 5 01:40:30 -27.190192 0.017532 LBFGSLineSearch: 6 01:40:37 -27.288381 0.251009 LBFGSLineSearch: 7 01:40:40 -27.288437 0.249401 LBFGSLineSearch: 8 01:40:41 -27.312249 0.074264 LBFGSLineSearch: 9 01:40:45 -27.314168 0.033233 LBFGSLineSearch: 10 01:40:50 -27.314403 0.003865 LBFGSLineSearch: 11 01:40:55 -27.314406 0.000145 LBFGSLineSearch: 12 01:40:58 -27.314406 0.000018 LBFGSLineSearch: 13 01:40:59 -27.314406 0.000002 Minimization converged after 13 steps. Pressure: -11.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:09 -27.548010 0.046721 LBFGSLineSearch: 1 01:41:10 -27.548573 0.055764 LBFGSLineSearch: 2 01:41:11 -27.549137 0.023208 LBFGSLineSearch: 3 01:41:11 -27.549186 0.020938 LBFGSLineSearch: 4 01:41:12 -27.549548 0.009378 LBFGSLineSearch: 5 01:41:13 -27.549557 0.009521 LBFGSLineSearch: 6 01:41:13 -27.549634 0.000232 LBFGSLineSearch: 7 01:41:14 -27.549634 0.000004 Minimization converged after 7 steps. Pressure: -11.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:22 -27.786557 0.047385 LBFGSLineSearch: 1 01:41:23 -27.787153 0.058464 LBFGSLineSearch: 2 01:41:25 -27.787800 0.025698 LBFGSLineSearch: 3 01:41:26 -27.787844 0.023239 LBFGSLineSearch: 4 01:41:26 -27.787930 0.028529 LBFGSLineSearch: 5 01:41:28 -27.788259 0.011744 LBFGSLineSearch: 6 01:41:29 -27.788304 0.008857 LBFGSLineSearch: 7 01:41:30 -27.788343 0.008047 LBFGSLineSearch: 8 01:41:32 -27.788380 0.000177 LBFGSLineSearch: 9 01:41:32 -27.788380 0.000001 Minimization converged after 9 steps. Pressure: -12.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:42 -28.028990 0.048122 LBFGSLineSearch: 1 01:41:43 -28.029591 0.058657 LBFGSLineSearch: 2 01:41:43 -28.030238 0.027250 LBFGSLineSearch: 3 01:41:43 -28.030296 0.023513 LBFGSLineSearch: 4 01:41:44 -28.030597 0.035147 LBFGSLineSearch: 5 01:41:44 -28.030752 0.017730 LBFGSLineSearch: 6 01:41:44 -28.030795 0.007389 LBFGSLineSearch: 7 01:41:44 -28.030824 0.009942 LBFGSLineSearch: 8 01:41:44 -28.030858 0.000048 LBFGSLineSearch: 9 01:41:44 -28.030858 0.000001 Minimization converged after 9 steps. Pressure: -12.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:41:54 -28.275342 0.048896 LBFGSLineSearch: 1 01:41:55 -28.276007 0.064837 LBFGSLineSearch: 2 01:41:56 -28.276905 0.033017 LBFGSLineSearch: 3 01:41:57 -28.277042 0.029556 LBFGSLineSearch: 4 01:41:58 -28.277151 0.027739 LBFGSLineSearch: 5 01:42:00 -28.277672 0.014931 LBFGSLineSearch: 6 01:42:01 -28.277797 0.008046 LBFGSLineSearch: 7 01:42:02 -28.277842 0.008630 LBFGSLineSearch: 8 01:42:04 -28.277878 0.000203 LBFGSLineSearch: 9 01:42:05 -28.277878 0.000005 Minimization converged after 9 steps. Pressure: -13.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:12 -28.527682 0.049960 LBFGSLineSearch: 1 01:42:13 -28.528409 0.070404 LBFGSLineSearch: 2 01:42:13 -28.529555 0.039284 LBFGSLineSearch: 3 01:42:14 -28.529878 0.036669 LBFGSLineSearch: 4 01:42:15 -28.530008 0.032633 LBFGSLineSearch: 5 01:42:16 -28.531193 0.021411 LBFGSLineSearch: 6 01:42:17 -28.622390 0.074959 LBFGSLineSearch: 7 01:42:18 -28.622390 0.073860 LBFGSLineSearch: 8 01:42:19 -28.626444 0.060190 LBFGSLineSearch: 9 01:42:19 -28.627126 0.012435 LBFGSLineSearch: 10 01:42:19 -28.627160 0.013044 LBFGSLineSearch: 11 01:42:20 -28.627197 0.013167 LBFGSLineSearch: 12 01:42:20 -28.627346 0.005279 LBFGSLineSearch: 13 01:42:20 -28.627375 0.000390 LBFGSLineSearch: 14 01:42:20 -28.627375 0.000021 LBFGSLineSearch: 15 01:42:21 -28.627375 0.000004 Minimization converged after 15 steps. Pressure: -13.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:29 -28.896773 0.053879 LBFGSLineSearch: 1 01:42:29 -28.896811 0.130881 LBFGSLineSearch: 2 01:42:29 -28.897282 0.186983 LBFGSLineSearch: 3 01:42:30 -28.897974 0.101382 LBFGSLineSearch: 4 01:42:31 -28.898369 0.148094 LBFGSLineSearch: 5 01:42:32 -28.898451 0.037823 LBFGSLineSearch: 6 01:42:32 -28.898459 0.001602 LBFGSLineSearch: 7 01:42:33 -28.898459 0.002811 LBFGSLineSearch: 8 01:42:34 -28.898461 0.007962 LBFGSLineSearch: 9 01:42:35 -28.898461 0.000014 LBFGSLineSearch: 10 01:42:36 -28.898461 0.000000 Minimization converged after 10 steps. Pressure: -14.0 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:42:44 -29.171411 0.054590 LBFGSLineSearch: 1 01:42:45 -29.171449 0.089553 LBFGSLineSearch: 2 01:42:47 -29.172414 0.252097 LBFGSLineSearch: 3 01:42:48 -29.173028 0.077514 LBFGSLineSearch: 4 01:42:48 -29.173838 0.046129 LBFGSLineSearch: 5 01:42:49 -29.173890 0.044431 LBFGSLineSearch: 6 01:42:50 -29.173901 0.011288 LBFGSLineSearch: 7 01:42:51 -29.173915 0.006397 LBFGSLineSearch: 8 01:42:52 -29.173921 0.016001 LBFGSLineSearch: 9 01:42:53 -29.173922 0.004459 LBFGSLineSearch: 10 01:42:55 -29.173932 0.037528 LBFGSLineSearch: 11 01:42:55 -29.173946 0.003070 LBFGSLineSearch: 12 01:42:56 -29.173946 0.000443 LBFGSLineSearch: 13 01:42:57 -29.173946 0.000002 Minimization converged after 13 steps. Pressure: -14.5 GPa Step Time Energy fmax LBFGSLineSearch: 0 01:43:08 -29.452754 0.055762 LBFGSLineSearch: 1 01:43:10 -29.453118 0.037892 LBFGSLineSearch: 2 01:43:12 -29.457037 0.358722 Failed to get energy or crystal structure at pressure -14.5 GPa. Exception: StopScanError('Volume exceeded prescribed range, stopping pressure scan.')