Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Al fcc Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001 [4.049493193626404] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19797277 0. 0. ] [ 0. 16.19797277 0. ] [ 0. 0. 16.19797277]] Unrelaxed Cell Vector: [16.197972774505615, 0.0, 16.197972774505615, 0.0, 0.0, 16.197972774505615] Unrelaxed Cell Energy: -860.4119642943524 Energy of Unrelaxed Cell With Vacancy: -860.4119642943524 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:21 -856.017097* 0.1706 FIRE: 1 16:50:21 -856.021677* 0.1633 FIRE: 2 16:50:21 -856.030099* 0.1491 FIRE: 3 16:50:21 -856.041023* 0.1284 FIRE: 4 16:50:21 -856.052744* 0.1024 FIRE: 5 16:50:21 -856.063513* 0.0722 FIRE: 6 16:50:21 -856.071884* 0.0397 FIRE: 7 16:50:21 -856.077046* 0.0287 FIRE: 8 16:50:21 -856.079136* 0.0281 FIRE: 9 16:50:21 -856.079241* 0.0275 FIRE: 10 16:50:21 -856.079444* 0.0263 FIRE: 11 16:50:21 -856.079733* 0.0247 FIRE: 12 16:50:21 -856.080090* 0.0225 FIRE: 13 16:50:21 -856.080492* 0.0199 FIRE: 14 16:50:21 -856.080916* 0.0169 FIRE: 15 16:50:21 -856.081339* 0.0136 FIRE: 16 16:50:21 -856.081779* 0.0102 FIRE: 17 16:50:21 -856.082204* 0.0083 FIRE: 18 16:50:21 -856.082574* 0.0065 FIRE: 19 16:50:21 -856.082854* 0.0078 FIRE: 20 16:50:21 -856.083032* 0.0115 FIRE: 21 16:50:21 -856.083123* 0.0140 FIRE: 22 16:50:22 -856.083164* 0.0145 FIRE: 23 16:50:22 -856.083178* 0.0143 FIRE: 24 16:50:22 -856.083204* 0.0138 FIRE: 25 16:50:22 -856.083241* 0.0131 FIRE: 26 16:50:22 -856.083287* 0.0122 FIRE: 27 16:50:22 -856.083338* 0.0111 FIRE: 28 16:50:22 -856.083392* 0.0098 FIRE: 29 16:50:22 -856.083444* 0.0084 FIRE: 30 16:50:22 -856.083496* 0.0066 FIRE: 31 16:50:22 -856.083544* 0.0046 FIRE: 32 16:50:22 -856.083579* 0.0023 FIRE: 33 16:50:22 -856.083597* 0.0016 FIRE: 34 16:50:22 -856.083594* 0.0030 FIRE: 35 16:50:22 -856.083595* 0.0030 FIRE: 36 16:50:22 -856.083596* 0.0029 FIRE: 37 16:50:22 -856.083597* 0.0028 FIRE: 38 16:50:22 -856.083599* 0.0026 FIRE: 39 16:50:22 -856.083602* 0.0024 FIRE: 40 16:50:22 -856.083605* 0.0022 FIRE: 41 16:50:23 -856.083607* 0.0020 FIRE: 42 16:50:23 -856.083611* 0.0017 FIRE: 43 16:50:23 -856.083614* 0.0014 FIRE: 44 16:50:23 -856.083617* 0.0010 FIRE: 45 16:50:23 -856.083620* 0.0006 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965360 Iterations: 384 Function evaluations: 706 Current VFE: 0.9653596070454569 Energy of Supercell: -860.4119642943524 Unrelaxed Cell Volume: 4249.932124544093 Current Relaxed Cell Volume: 4244.080786703727 Current Relaxation Volume: 5.851337840365886 Current Cell: [[1.61905352e+01 0.00000000e+00 0.00000000e+00] [4.77448531e-05 1.61905359e+01 0.00000000e+00] [3.04841517e-05 1.98386424e-05 1.61905354e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:47 -856.085620* 0.0014 FIRE: 1 16:51:47 -856.085621* 0.0013 FIRE: 2 16:51:47 -856.085622* 0.0012 FIRE: 3 16:51:47 -856.085624* 0.0010 FIRE: 4 16:51:48 -856.085626* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965354 Iterations: 297 Function evaluations: 547 Current VFE: 0.9653540438940809 Energy of Supercell: -860.4119642943524 Unrelaxed Cell Volume: 4249.932124544093 Current Relaxed Cell Volume: 4244.077245397757 Current Relaxation Volume: 5.854879146336316 Current Cell: [[ 1.61905306e+01 0.00000000e+00 0.00000000e+00] [-2.39339070e-08 1.61905313e+01 0.00000000e+00] [-9.93854083e-08 5.46118241e-08 1.61905311e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:12 -856.085626* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965354 Iterations: 125 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:28 -856.085626* 0.0009 FIRE: 1 16:53:28 -856.085626* 0.0008 FIRE: 2 16:53:28 -856.085627* 0.0008 FIRE: 3 16:53:28 -856.085628* 0.0007 FIRE: 4 16:53:28 -856.085629* 0.0006 FIRE: 5 16:53:28 -856.085631* 0.0005 FIRE: 6 16:53:28 -856.085632* 0.0004 FIRE: 7 16:53:28 -856.085634* 0.0003 FIRE: 8 16:53:28 -856.085635* 0.0003 FIRE: 9 16:53:28 -856.085636* 0.0002 FIRE: 10 16:53:28 -856.085637* 0.0001 FIRE: 11 16:53:28 -856.085637* 0.0001 FIRE: 12 16:53:28 -856.085637* 0.0001 FIRE: 13 16:53:28 -856.085637* 0.0001 FIRE: 14 16:53:28 -856.085637* 0.0001 FIRE: 15 16:53:29 -856.085637* 0.0001 FIRE: 16 16:53:29 -856.085637* 0.0001 FIRE: 17 16:53:29 -856.085637* 0.0001 FIRE: 18 16:53:29 -856.085637* 0.0001 FIRE: 19 16:53:29 -856.085637* 0.0001 FIRE: 20 16:53:29 -856.085637* 0.0000 Optimization terminated successfully. Current function value: 0.965343 Iterations: 182 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.965343398123423 Vacancy Formation Energy (unrelaxed): 1.0338828530651654 Unrelaxed Cell Volume: 4249.932124544093 Relaxed Cell Volume: 4244.077245397757 Relaxation Volume: 5.854879146336316 Relaxed Cell Vector: [16.19051894770528, -2.432675552078747e-08, 16.190519122654475, -1.0020963008030448e-07, 5.61360101278446e-08, 16.19051927914932] Unrelaxed Cell Vector: [16.197972774505615, 0.0, 16.197972774505615, 0.0, 0.0, 16.197972774505615] Relaxed Cell: [[ 1.61905189e+01 0.00000000e+00 0.00000000e+00] [-2.43267555e-08 1.61905191e+01 0.00000000e+00] [-1.00209630e-07 5.61360101e-08 1.61905193e+01]] Unrelaxed Cell: [[16.19797277 0. 0. ] [ 0. 16.19797277 0. ] [ 0. 0. 16.19797277]] Supercell Size: 5 Unrelaxed Cell: [[20.24746597 0. 0. ] [ 0. 20.24746597 0. ] [ 0. 0. 20.24746597]] Unrelaxed Cell Vector: [20.24746596813202, 0.0, 20.24746596813202, 0.0, 0.0, 20.24746596813202] Unrelaxed Cell Energy: -1680.4921177623833 Energy of Unrelaxed Cell With Vacancy: -1680.4921177623833 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:57 -1676.097251* 0.1706 FIRE: 1 16:53:57 -1676.101830* 0.1633 FIRE: 2 16:53:57 -1676.110253* 0.1491 FIRE: 3 16:53:57 -1676.121177* 0.1284 FIRE: 4 16:53:57 -1676.132899* 0.1024 FIRE: 5 16:53:57 -1676.143669* 0.0722 FIRE: 6 16:53:57 -1676.152039* 0.0397 FIRE: 7 16:53:57 -1676.157197* 0.0287 FIRE: 8 16:53:58 -1676.159271* 0.0280 FIRE: 9 16:53:58 -1676.159375* 0.0274 FIRE: 10 16:53:58 -1676.159577* 0.0263 FIRE: 11 16:53:58 -1676.159864* 0.0246 FIRE: 12 16:53:58 -1676.160218* 0.0224 FIRE: 13 16:53:58 -1676.160620* 0.0198 FIRE: 14 16:53:58 -1676.161045* 0.0168 FIRE: 15 16:53:58 -1676.161472* 0.0135 FIRE: 16 16:53:58 -1676.161921* 0.0102 FIRE: 17 16:53:58 -1676.162364* 0.0087 FIRE: 18 16:53:58 -1676.162770* 0.0070 FIRE: 19 16:53:58 -1676.163113* 0.0076 FIRE: 20 16:53:58 -1676.163388* 0.0115 FIRE: 21 16:53:58 -1676.163615* 0.0140 FIRE: 22 16:53:58 -1676.163823* 0.0148 FIRE: 23 16:53:58 -1676.164025* 0.0134 FIRE: 24 16:53:58 -1676.164196* 0.0097 FIRE: 25 16:53:58 -1676.164274* 0.0042 FIRE: 26 16:53:58 -1676.164285* 0.0041 FIRE: 27 16:53:58 -1676.164307* 0.0038 FIRE: 28 16:53:59 -1676.164337* 0.0034 FIRE: 29 16:53:59 -1676.164373* 0.0029 FIRE: 30 16:53:59 -1676.164411* 0.0025 FIRE: 31 16:53:59 -1676.164449* 0.0022 FIRE: 32 16:53:59 -1676.164483* 0.0019 FIRE: 33 16:53:59 -1676.164515* 0.0015 FIRE: 34 16:53:59 -1676.164540* 0.0011 FIRE: 35 16:53:59 -1676.164556* 0.0013 FIRE: 36 16:53:59 -1676.164561* 0.0019 FIRE: 37 16:53:59 -1676.164562* 0.0019 FIRE: 38 16:53:59 -1676.164563* 0.0019 FIRE: 39 16:53:59 -1676.164564* 0.0018 FIRE: 40 16:53:59 -1676.164566* 0.0017 FIRE: 41 16:53:59 -1676.164568* 0.0017 FIRE: 42 16:53:59 -1676.164570* 0.0015 FIRE: 43 16:53:59 -1676.164572* 0.0014 FIRE: 44 16:53:59 -1676.164574* 0.0012 FIRE: 45 16:53:59 -1676.164577* 0.0010 FIRE: 46 16:53:59 -1676.164579* 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965528 Iterations: 203 Function evaluations: 434 Current VFE: 0.9655277372146429 Energy of Supercell: -1680.4921177623833 Unrelaxed Cell Volume: 8300.648680750173 Current Relaxed Cell Volume: 8294.791775227903 Current Relaxation Volume: 5.856905522270608 Current Cell: [[ 2.02427095e+01 0.00000000e+00 0.00000000e+00] [ 6.48275957e-05 2.02426985e+01 0.00000000e+00] [ 1.13341869e-04 -5.47697799e-05 2.02426999e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:03 -1676.165606* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965528 Iterations: 220 Function evaluations: 468 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:48 -1676.165606* 0.0006 FIRE: 1 16:55:48 -1676.165606* 0.0006 FIRE: 2 16:55:48 -1676.165606* 0.0005 FIRE: 3 16:55:48 -1676.165607* 0.0005 FIRE: 4 16:55:48 -1676.165607* 0.0004 FIRE: 5 16:55:48 -1676.165608* 0.0003 FIRE: 6 16:55:48 -1676.165609* 0.0002 FIRE: 7 16:55:48 -1676.165609* 0.0002 FIRE: 8 16:55:48 -1676.165610* 0.0002 FIRE: 9 16:55:48 -1676.165610* 0.0001 FIRE: 10 16:55:48 -1676.165610* 0.0001 FIRE: 11 16:55:48 -1676.165610* 0.0001 FIRE: 12 16:55:48 -1676.165610* 0.0001 FIRE: 13 16:55:49 -1676.165610* 0.0001 FIRE: 14 16:55:49 -1676.165610* 0.0001 FIRE: 15 16:55:49 -1676.165610* 0.0001 FIRE: 16 16:55:49 -1676.165610* 0.0001 FIRE: 17 16:55:49 -1676.165611* 0.0001 FIRE: 18 16:55:49 -1676.165611* 0.0001 FIRE: 19 16:55:49 -1676.165611* 0.0001 FIRE: 20 16:55:49 -1676.165611* 0.0000 Optimization terminated successfully. Current function value: 0.965523 Iterations: 402 Function evaluations: 802 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9655229265251819 Vacancy Formation Energy (unrelaxed): 1.033882853067098 Unrelaxed Cell Volume: 8300.648680750173 Relaxed Cell Volume: 8294.791775227903 Relaxation Volume: 5.856905522270608 Relaxed Cell Vector: [20.24269030709067, 2.486191002021994e-05, 20.242723248221075, -5.847155772159074e-07, -7.086562032689733e-05, 20.242697162838653] Unrelaxed Cell Vector: [20.24746596813202, 0.0, 20.24746596813202, 0.0, 0.0, 20.24746596813202] Relaxed Cell: [[ 2.02426903e+01 0.00000000e+00 0.00000000e+00] [ 2.48619100e-05 2.02427232e+01 0.00000000e+00] [-5.84715577e-07 -7.08656203e-05 2.02426972e+01]] Unrelaxed Cell: [[20.24746597 0. 0. ] [ 0. 20.24746597 0. ] [ 0. 0. 20.24746597]] Supercell Size: 6 Unrelaxed Cell: [[24.29695916 0. 0. ] [ 0. 24.29695916 0. ] [ 0. 0. 24.29695916]] Unrelaxed Cell Vector: [24.296959161758423, 0.0, 24.296959161758423, 0.0, 0.0, 24.296959161758423] Unrelaxed Cell Energy: -2903.890379493402 Energy of Unrelaxed Cell With Vacancy: -2903.890379493402 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:47 -2899.495512* 0.1706 FIRE: 1 16:56:47 -2899.500092* 0.1633 FIRE: 2 16:56:47 -2899.508514* 0.1491 FIRE: 3 16:56:47 -2899.519439* 0.1284 FIRE: 4 16:56:47 -2899.531160* 0.1024 FIRE: 5 16:56:47 -2899.541930* 0.0722 FIRE: 6 16:56:47 -2899.550301* 0.0397 FIRE: 7 16:56:47 -2899.555459* 0.0287 FIRE: 8 16:56:47 -2899.557533* 0.0280 FIRE: 9 16:56:47 -2899.557637* 0.0274 FIRE: 10 16:56:47 -2899.557839* 0.0263 FIRE: 11 16:56:47 -2899.558126* 0.0246 FIRE: 12 16:56:47 -2899.558481* 0.0224 FIRE: 13 16:56:47 -2899.558882* 0.0198 FIRE: 14 16:56:48 -2899.559306* 0.0168 FIRE: 15 16:56:48 -2899.559732* 0.0135 FIRE: 16 16:56:48 -2899.560180* 0.0101 FIRE: 17 16:56:48 -2899.560622* 0.0087 FIRE: 18 16:56:48 -2899.561025* 0.0070 FIRE: 19 16:56:48 -2899.561366* 0.0077 FIRE: 20 16:56:48 -2899.561639* 0.0115 FIRE: 21 16:56:48 -2899.561870* 0.0140 FIRE: 22 16:56:48 -2899.562092* 0.0149 FIRE: 23 16:56:48 -2899.562327* 0.0135 FIRE: 24 16:56:48 -2899.562560* 0.0099 FIRE: 25 16:56:48 -2899.562734* 0.0043 FIRE: 26 16:56:49 -2899.562782* 0.0042 FIRE: 27 16:56:49 -2899.562796* 0.0040 FIRE: 28 16:56:49 -2899.562821* 0.0036 FIRE: 29 16:56:49 -2899.562856* 0.0031 FIRE: 30 16:56:49 -2899.562895* 0.0025 FIRE: 31 16:56:49 -2899.562936* 0.0021 FIRE: 32 16:56:49 -2899.562974* 0.0019 FIRE: 33 16:56:49 -2899.563008* 0.0018 FIRE: 34 16:56:49 -2899.563039* 0.0018 FIRE: 35 16:56:50 -2899.563066* 0.0019 FIRE: 36 16:56:50 -2899.563088* 0.0020 FIRE: 37 16:56:50 -2899.563106* 0.0017 FIRE: 38 16:56:50 -2899.563116* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965685 Iterations: 339 Function evaluations: 634 Current VFE: 0.9656850624069193 Energy of Supercell: -2903.890379493402 Unrelaxed Cell Volume: 14343.520920336287 Current Relaxed Cell Volume: 14337.674887018627 Current Relaxation Volume: 5.846033317659021 Current Cell: [[2.42936577e+01 0.00000000e+00 0.00000000e+00] [1.39112239e-05 2.42936578e+01 0.00000000e+00] [1.34734189e-05 3.40962886e-05 2.42936578e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:52 -2899.563710* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965685 Iterations: 246 Function evaluations: 483 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:58:29 -2899.563710* 0.0010 FIRE: 1 16:58:29 -2899.563712* 0.0009 FIRE: 2 16:58:29 -2899.563715* 0.0008 FIRE: 3 16:58:30 -2899.563719* 0.0007 FIRE: 4 16:58:30 -2899.563722* 0.0005 FIRE: 5 16:58:30 -2899.563726* 0.0004 FIRE: 6 16:58:30 -2899.563728* 0.0004 FIRE: 7 16:58:30 -2899.563730* 0.0004 FIRE: 8 16:58:30 -2899.563731* 0.0005 FIRE: 9 16:58:30 -2899.563731* 0.0005 FIRE: 10 16:58:30 -2899.563732* 0.0004 FIRE: 11 16:58:30 -2899.563733* 0.0004 FIRE: 12 16:58:30 -2899.563734* 0.0005 FIRE: 13 16:58:30 -2899.563734* 0.0005 FIRE: 14 16:58:30 -2899.563735* 0.0003 FIRE: 15 16:58:30 -2899.563735* 0.0003 FIRE: 16 16:58:30 -2899.563735* 0.0002 FIRE: 17 16:58:31 -2899.563736* 0.0002 FIRE: 18 16:58:31 -2899.563736* 0.0002 FIRE: 19 16:58:31 -2899.563736* 0.0001 FIRE: 20 16:58:31 -2899.563737* 0.0001 Optimization terminated successfully. Current function value: 0.965659 Iterations: 310 Function evaluations: 622 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9656586714709192 Vacancy Formation Energy (unrelaxed): 1.0338828530730098 Unrelaxed Cell Volume: 14343.520920336287 Relaxed Cell Volume: 14337.674887018627 Relaxation Volume: 5.846033317659021 Relaxed Cell Vector: [24.293656590755752, -1.0102449630995234e-07, 24.293656556939105, 5.121410433849492e-07, -1.7818626656717994e-06, 24.29365695852476] Unrelaxed Cell Vector: [24.296959161758423, 0.0, 24.296959161758423, 0.0, 0.0, 24.296959161758423] Relaxed Cell: [[ 2.42936566e+01 0.00000000e+00 0.00000000e+00] [-1.01024496e-07 2.42936566e+01 0.00000000e+00] [ 5.12141043e-07 -1.78186267e-06 2.42936570e+01]] Unrelaxed Cell: [[24.29695916 0. 0. ] [ 0. 24.29695916 0. ] [ 0. 0. 24.29695916]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0338828530651654, 1.033882853067098, 1.0338828530730098] Formation Energy By Size: [0.965343398123423, 0.9655229265251819, 0.9656586714709192] Relaxation Volume By Size: [5.854879146336316, 5.856905522270608, 5.846033317659021] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.03388285 1.03388285] Fitting Results: (array([ 1.03388285e+00, -2.53479850e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.9653434 0.96552293] Fitting Results: (array([ 0.96571128, -0.02354471]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [5.85487915 5.85690552] Fitting Results: (array([ 5.85903156, -0.26575422]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.03388285 1.03388285] Fitting Results: (array([ 1.03388285e+00, -1.75411765e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.96552293 0.96565867] Fitting Results: (array([ 0.96584513, -0.04027597]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.85690552 5.84603332] Fitting Results: (array([5.83109897, 3.22581895]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.03388285 1.03388285 1.03388285] Fitting Results: (array([ 1.03388285e+00, -6.35057112e-10]), array([7.81046836e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9653434 0.96552293 0.96565867] Fitting Results: (array([ 0.96577015, -0.02779943]), array([9.71023328e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.85487915 5.85690552 5.84603332] Fitting Results: (array([5.8467465 , 0.62214563]), array([4.22877356e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.03388285 1.03388285 1.03388285] Fitting Results: (array([ 1.03388285e+00, -8.26203026e-09, 2.64781714e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.9653434 0.96552293 0.96565867] Fitting Results: (array([ 0.96595328, -0.11284046, 0.29523258]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [5.85487915 5.85690552 5.84603332] Fitting Results: (array([ 5.80853092, 18.3689799 , -61.61077407]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.03388285 1.03388285 1.03388285] Fitting Results: (array([ 1.03388285e+00, -4.66061479e-09, 5.11824691e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.9653434 0.96552293 0.96565867] Fitting Results: (array([ 0.96592178, -0.07268455, 0.5706864 ]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [5.85487915 5.85690552 5.84603332] Fitting Results: (array([ 5.81510344, 9.98902077, -119.09400748]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.03388285 1.03388285 1.03388285] Fitting Results: (array([ 1.03388285e+00, -3.47761256e-09, 1.36471702e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.9653434 0.96552293 0.96565867] Fitting Results: (array([ 0.96590149, -0.05949403, 1.52166448]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [5.85487915 5.85690552 5.84603332] Fitting Results: (array([ 5.81933788, 7.23635016, -317.5493916 ]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.0338828530691253, 1.0338828530811308], [1.0338828530744055], [1.0338828530908297], [1.033882853088005], [1.0338828530861848]] Formation Energy Fits By Size: [[0.9657112841926005, 0.9658451343084706], [0.9657701529479187], [0.9659532781106961], [0.9659217832760392], [0.965901492251994]] Relaxation Volume Fits By Size: [[5.859031556037732, 5.831098970665084], [5.8467464973135606], [5.8085309215560565], [5.815103438525082], [5.819337882087123]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.0338828530811308 "source-unit" "eV" "source-std-uncert-value" 2.639093600009979e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-b" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-c" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3609842355248274 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.9658451343084706 "source-unit" "eV" "source-std-uncert-value" 0.00011131739964057812 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-b" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-c" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3609842355248274 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.831098970665084 "source-unit" "angstrom^3" "source-std-uncert-value" 0.022649231351639244 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-b" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-c" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } ]