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: V bcc MEAM_LAMMPS_KimSeolJi_2017_PtV__MO_912978207512_002 [3.031088903546333] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.15544452 0. 0. ] [ 0. 15.15544452 0. ] [ 0. 0. 15.15544452]] Unrelaxed Cell Vector: [15.155444517731665, 0.0, 15.155444517731665, 0.0, 0.0, 15.155444517731665] Unrelaxed Cell Energy: -1325.0000019666168 Energy of Unrelaxed Cell With Vacancy: -1325.0000019666168 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:45 -1317.342425* 0.5017 FIRE: 1 19:10:45 -1317.365431* 0.4763 FIRE: 2 19:10:45 -1317.407126* 0.4269 FIRE: 3 19:10:45 -1317.459778* 0.3562 FIRE: 4 19:10:45 -1317.513928* 0.2688 FIRE: 5 19:10:45 -1317.560568* 0.1714 FIRE: 6 19:10:45 -1317.593280* 0.0804 FIRE: 7 19:10:45 -1317.609785* 0.0575 FIRE: 8 19:10:45 -1317.611849* 0.0930 FIRE: 9 19:10:45 -1317.612278* 0.0914 FIRE: 10 19:10:45 -1317.613104* 0.0881 FIRE: 11 19:10:45 -1317.614270* 0.0833 FIRE: 12 19:10:45 -1317.615692* 0.0770 FIRE: 13 19:10:45 -1317.617271* 0.0693 FIRE: 14 19:10:45 -1317.618897* 0.0603 FIRE: 15 19:10:45 -1317.620458* 0.0501 FIRE: 16 19:10:45 -1317.621983* 0.0379 FIRE: 17 19:10:45 -1317.623288* 0.0234 FIRE: 18 19:10:45 -1317.624151* 0.0102 FIRE: 19 19:10:45 -1317.624390* 0.0110 FIRE: 20 19:10:45 -1317.624399* 0.0109 FIRE: 21 19:10:45 -1317.624416* 0.0106 FIRE: 22 19:10:45 -1317.624441* 0.0102 FIRE: 23 19:10:45 -1317.624472* 0.0097 FIRE: 24 19:10:45 -1317.624509* 0.0091 FIRE: 25 19:10:45 -1317.624549* 0.0084 FIRE: 26 19:10:45 -1317.624591* 0.0076 FIRE: 27 19:10:45 -1317.624637* 0.0066 FIRE: 28 19:10:45 -1317.624685* 0.0054 FIRE: 29 19:10:45 -1317.624732* 0.0040 FIRE: 30 19:10:45 -1317.624772* 0.0024 FIRE: 31 19:10:45 -1317.624801* 0.0027 FIRE: 32 19:10:45 -1317.624815* 0.0032 FIRE: 33 19:10:45 -1317.624817* 0.0034 FIRE: 34 19:10:45 -1317.624817* 0.0034 FIRE: 35 19:10:45 -1317.624819* 0.0033 FIRE: 36 19:10:45 -1317.624822* 0.0031 FIRE: 37 19:10:45 -1317.624825* 0.0030 FIRE: 38 19:10:45 -1317.624828* 0.0028 FIRE: 39 19:10:45 -1317.624832* 0.0025 FIRE: 40 19:10:45 -1317.624836* 0.0023 FIRE: 41 19:10:45 -1317.624840* 0.0021 FIRE: 42 19:10:45 -1317.624844* 0.0018 FIRE: 43 19:10:45 -1317.624849* 0.0015 FIRE: 44 19:10:45 -1317.624852* 0.0011 FIRE: 45 19:10:45 -1317.624854* 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.067753 Iterations: 261 Function evaluations: 519 Current VFE: 2.0677529858173784 Energy of Supercell: -1325.0000019666168 Unrelaxed Cell Volume: 3481.016140388637 Current Relaxed Cell Volume: 3473.7446419281905 Current Relaxation Volume: 7.27149846044631 Current Cell: [[ 1.51448841e+01 0.00000000e+00 0.00000000e+00] [-4.63791133e-06 1.51448847e+01 0.00000000e+00] [-5.43127327e-06 1.30663751e-04 1.51448845e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:58 -1317.632249* 0.0049 FIRE: 1 19:10:58 -1317.632251* 0.0047 FIRE: 2 19:10:58 -1317.632256* 0.0043 FIRE: 3 19:10:58 -1317.632261* 0.0036 FIRE: 4 19:10:58 -1317.632267* 0.0028 FIRE: 5 19:10:58 -1317.632273* 0.0019 FIRE: 6 19:10:58 -1317.632277* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.067725 Iterations: 205 Function evaluations: 423 Current VFE: 2.0677247616583827 Energy of Supercell: -1325.0000019666168 Unrelaxed Cell Volume: 3481.016140388637 Current Relaxed Cell Volume: 3473.727144294611 Current Relaxation Volume: 7.288996094025606 Current Cell: [[ 1.51448591e+01 0.00000000e+00 0.00000000e+00] [-6.02806067e-06 1.51448591e+01 0.00000000e+00] [-8.28398189e-06 1.02296792e-06 1.51448588e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:12 -1317.632277* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.067725 Iterations: 179 Function evaluations: 372 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:23 -1317.632277* 0.0010 FIRE: 1 19:11:23 -1317.632277* 0.0009 FIRE: 2 19:11:23 -1317.632278* 0.0009 FIRE: 3 19:11:23 -1317.632279* 0.0008 FIRE: 4 19:11:23 -1317.632279* 0.0007 FIRE: 5 19:11:23 -1317.632280* 0.0006 FIRE: 6 19:11:23 -1317.632281* 0.0004 FIRE: 7 19:11:23 -1317.632282* 0.0003 FIRE: 8 19:11:23 -1317.632282* 0.0001 FIRE: 9 19:11:23 -1317.632282* 0.0001 FIRE: 10 19:11:23 -1317.632282* 0.0001 FIRE: 11 19:11:23 -1317.632282* 0.0001 FIRE: 12 19:11:23 -1317.632282* 0.0001 FIRE: 13 19:11:23 -1317.632282* 0.0001 FIRE: 14 19:11:23 -1317.632282* 0.0001 FIRE: 15 19:11:24 -1317.632282* 0.0001 FIRE: 16 19:11:24 -1317.632282* 0.0001 FIRE: 17 19:11:24 -1317.632282* 0.0001 FIRE: 18 19:11:24 -1317.632282* 0.0001 FIRE: 19 19:11:24 -1317.632282* 0.0000 FIRE: 20 19:11:24 -1317.632282* 0.0000 Optimization terminated successfully. Current function value: 2.067720 Iterations: 188 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.0677199898220806 Vacancy Formation Energy (unrelaxed): 2.357576963637257 Unrelaxed Cell Volume: 3481.016140388637 Relaxed Cell Volume: 3473.727144294611 Relaxation Volume: 7.288996094025606 Relaxed Cell Vector: [15.144849184101846, -6.107363810775532e-06, 15.14484941876962, -8.135787572987897e-06, 1.0506757066924724e-06, 15.144849603069408] Unrelaxed Cell Vector: [15.155444517731665, 0.0, 15.155444517731665, 0.0, 0.0, 15.155444517731665] Relaxed Cell: [[ 1.51448492e+01 0.00000000e+00 0.00000000e+00] [-6.10736381e-06 1.51448494e+01 0.00000000e+00] [-8.13578757e-06 1.05067571e-06 1.51448496e+01]] Unrelaxed Cell: [[15.15544452 0. 0. ] [ 0. 15.15544452 0. ] [ 0. 0. 15.15544452]] Supercell Size: 6 Unrelaxed Cell: [[18.18653342 0. 0. ] [ 0. 18.18653342 0. ] [ 0. 0. 18.18653342]] Unrelaxed Cell Vector: [18.186533421277996, 0.0, 18.186533421277996, 0.0, 0.0, 18.186533421277996] Unrelaxed Cell Energy: -2289.6000033983037 Energy of Unrelaxed Cell With Vacancy: -2289.6000033983037 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:39 -2281.942426* 0.5017 FIRE: 1 19:11:39 -2281.965432* 0.4763 FIRE: 2 19:11:39 -2282.007127* 0.4269 FIRE: 3 19:11:39 -2282.059781* 0.3562 FIRE: 4 19:11:39 -2282.113935* 0.2688 FIRE: 5 19:11:39 -2282.160589* 0.1714 FIRE: 6 19:11:39 -2282.193336* 0.0805 FIRE: 7 19:11:39 -2282.209926* 0.0577 FIRE: 8 19:11:39 -2282.212211* 0.0930 FIRE: 9 19:11:39 -2282.212655* 0.0914 FIRE: 10 19:11:40 -2282.213513* 0.0881 FIRE: 11 19:11:40 -2282.214727* 0.0833 FIRE: 12 19:11:40 -2282.216214* 0.0769 FIRE: 13 19:11:40 -2282.217877* 0.0692 FIRE: 14 19:11:40 -2282.219605* 0.0602 FIRE: 15 19:11:40 -2282.221288* 0.0500 FIRE: 16 19:11:40 -2282.222974* 0.0378 FIRE: 17 19:11:40 -2282.224490* 0.0234 FIRE: 18 19:11:40 -2282.225628* 0.0107 FIRE: 19 19:11:40 -2282.226215* 0.0116 FIRE: 20 19:11:40 -2282.226228* 0.0255 FIRE: 21 19:11:40 -2282.226253* 0.0252 FIRE: 22 19:11:40 -2282.226300* 0.0246 FIRE: 23 19:11:40 -2282.226369* 0.0237 FIRE: 24 19:11:40 -2282.226454* 0.0224 FIRE: 25 19:11:40 -2282.226552* 0.0210 FIRE: 26 19:11:40 -2282.226658* 0.0192 FIRE: 27 19:11:40 -2282.226766* 0.0173 FIRE: 28 19:11:40 -2282.226882* 0.0149 FIRE: 29 19:11:40 -2282.226998* 0.0121 FIRE: 30 19:11:40 -2282.227105* 0.0087 FIRE: 31 19:11:40 -2282.227190* 0.0050 FIRE: 32 19:11:40 -2282.227244* 0.0041 FIRE: 33 19:11:40 -2282.227266* 0.0046 FIRE: 34 19:11:40 -2282.227268* 0.0046 FIRE: 35 19:11:40 -2282.227272* 0.0045 FIRE: 36 19:11:40 -2282.227278* 0.0043 FIRE: 37 19:11:40 -2282.227285* 0.0042 FIRE: 38 19:11:40 -2282.227293* 0.0040 FIRE: 39 19:11:40 -2282.227302* 0.0038 FIRE: 40 19:11:40 -2282.227312* 0.0035 FIRE: 41 19:11:40 -2282.227323* 0.0033 FIRE: 42 19:11:40 -2282.227336* 0.0029 FIRE: 43 19:11:40 -2282.227348* 0.0025 FIRE: 44 19:11:40 -2282.227360* 0.0020 FIRE: 45 19:11:40 -2282.227371* 0.0016 FIRE: 46 19:11:40 -2282.227381* 0.0014 FIRE: 47 19:11:40 -2282.227388* 0.0018 FIRE: 48 19:11:41 -2282.227395* 0.0022 FIRE: 49 19:11:41 -2282.227401* 0.0022 FIRE: 50 19:11:41 -2282.227407* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.068308 Iterations: 360 Function evaluations: 656 Current VFE: 2.0683080088365386 Energy of Supercell: -2289.6000033983037 Unrelaxed Cell Volume: 6015.195890591569 Current Relaxed Cell Volume: 6007.926503754422 Current Relaxation Volume: 7.269386837147067 Current Cell: [[1.81792043e+01 0.00000000e+00 0.00000000e+00] [3.67676426e-05 1.81792041e+01 0.00000000e+00] [9.13375279e-05 2.73963408e-05 1.81792045e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:17 -2282.231695* 0.0045 FIRE: 1 19:12:17 -2282.231698* 0.0043 FIRE: 2 19:12:17 -2282.231702* 0.0037 FIRE: 3 19:12:17 -2282.231707* 0.0030 FIRE: 4 19:12:17 -2282.231712* 0.0021 FIRE: 5 19:12:17 -2282.231714* 0.0011 FIRE: 6 19:12:17 -2282.231715* 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.068289 Iterations: 232 Function evaluations: 444 Current VFE: 2.068288532022507 Energy of Supercell: -2289.6000033983037 Unrelaxed Cell Volume: 6015.195890591569 Current Relaxed Cell Volume: 6007.913327119041 Current Relaxation Volume: 7.282563472527727 Current Cell: [[ 1.81791907e+01 0.00000000e+00 0.00000000e+00] [ 2.76685207e-05 1.81791906e+01 0.00000000e+00] [-5.21725318e-06 2.32826857e-05 1.81791917e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:28 -2282.231715* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.068289 Iterations: 193 Function evaluations: 392 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:43 -2282.231715* 0.0007 FIRE: 1 19:12:43 -2282.231715* 0.0006 FIRE: 2 19:12:43 -2282.231715* 0.0006 FIRE: 3 19:12:43 -2282.231716* 0.0005 FIRE: 4 19:12:43 -2282.231716* 0.0003 FIRE: 5 19:12:43 -2282.231716* 0.0003 FIRE: 6 19:12:43 -2282.231717* 0.0003 FIRE: 7 19:12:44 -2282.231717* 0.0003 FIRE: 8 19:12:44 -2282.231717* 0.0003 FIRE: 9 19:12:44 -2282.231717* 0.0003 FIRE: 10 19:12:44 -2282.231717* 0.0002 FIRE: 11 19:12:44 -2282.231717* 0.0002 FIRE: 12 19:12:44 -2282.231717* 0.0002 FIRE: 13 19:12:44 -2282.231717* 0.0002 FIRE: 14 19:12:44 -2282.231717* 0.0001 FIRE: 15 19:12:44 -2282.231717* 0.0001 FIRE: 16 19:12:44 -2282.231717* 0.0001 FIRE: 17 19:12:44 -2282.231717* 0.0001 FIRE: 18 19:12:44 -2282.231717* 0.0001 FIRE: 19 19:12:44 -2282.231717* 0.0001 FIRE: 20 19:12:44 -2282.231717* 0.0001 Optimization terminated successfully. Current function value: 2.068286 Iterations: 288 Function evaluations: 579 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.0682864521418196 Vacancy Formation Energy (unrelaxed): 2.357576963642259 Unrelaxed Cell Volume: 6015.195890591569 Relaxed Cell Volume: 6007.913327119041 Relaxation Volume: 7.282563472527727 Relaxed Cell Vector: [18.179187983114353, 1.6647185603814023e-06, 18.17918758706466, -1.1136424850609787e-05, 1.5160997202293206e-06, 18.17918752579459] Unrelaxed Cell Vector: [18.186533421277996, 0.0, 18.186533421277996, 0.0, 0.0, 18.186533421277996] Relaxed Cell: [[ 1.81791880e+01 0.00000000e+00 0.00000000e+00] [ 1.66471856e-06 1.81791876e+01 0.00000000e+00] [-1.11364249e-05 1.51609972e-06 1.81791875e+01]] Unrelaxed Cell: [[18.18653342 0. 0. ] [ 0. 18.18653342 0. ] [ 0. 0. 18.18653342]] Supercell Size: 7 Unrelaxed Cell: [[21.21762232 0. 0. ] [ 0. 21.21762232 0. ] [ 0. 0. 21.21762232]] Unrelaxed Cell Vector: [21.21762232482433, 0.0, 21.21762232482433, 0.0, 0.0, 21.21762232482433] Unrelaxed Cell Energy: -3635.800005396159 Energy of Unrelaxed Cell With Vacancy: -3635.800005396159 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:58 -3628.142428* 0.5017 FIRE: 1 19:12:58 -3628.165434* 0.4763 FIRE: 2 19:12:58 -3628.207129* 0.4269 FIRE: 3 19:12:58 -3628.259783* 0.3562 FIRE: 4 19:12:58 -3628.313938* 0.2688 FIRE: 5 19:12:58 -3628.360592* 0.1714 FIRE: 6 19:12:58 -3628.393342* 0.0805 FIRE: 7 19:12:58 -3628.409938* 0.0577 FIRE: 8 19:12:58 -3628.412248* 0.0930 FIRE: 9 19:12:58 -3628.412695* 0.0914 FIRE: 10 19:12:58 -3628.413558* 0.0881 FIRE: 11 19:12:58 -3628.414780* 0.0833 FIRE: 12 19:12:58 -3628.416279* 0.0769 FIRE: 13 19:12:58 -3628.417958* 0.0692 FIRE: 14 19:12:58 -3628.419707* 0.0602 FIRE: 15 19:12:58 -3628.421417* 0.0500 FIRE: 16 19:12:58 -3628.423142* 0.0378 FIRE: 17 19:12:58 -3628.424715* 0.0234 FIRE: 18 19:12:58 -3628.425939* 0.0107 FIRE: 19 19:12:58 -3628.426653* 0.0117 FIRE: 20 19:12:58 -3628.426839* 0.0254 FIRE: 21 19:12:58 -3628.426866* 0.0251 FIRE: 22 19:12:58 -3628.426920* 0.0245 FIRE: 23 19:12:58 -3628.426998* 0.0235 FIRE: 24 19:12:58 -3628.427096* 0.0223 FIRE: 25 19:12:58 -3628.427208* 0.0209 FIRE: 26 19:12:58 -3628.427331* 0.0192 FIRE: 27 19:12:59 -3628.427459* 0.0173 FIRE: 28 19:12:59 -3628.427598* 0.0149 FIRE: 29 19:12:59 -3628.427744* 0.0122 FIRE: 30 19:12:59 -3628.427885* 0.0089 FIRE: 31 19:12:59 -3628.428011* 0.0053 FIRE: 32 19:12:59 -3628.428114* 0.0046 FIRE: 33 19:12:59 -3628.428191* 0.0051 FIRE: 34 19:12:59 -3628.428254* 0.0061 FIRE: 35 19:12:59 -3628.428316* 0.0077 FIRE: 36 19:12:59 -3628.428387* 0.0089 FIRE: 37 19:12:59 -3628.428463* 0.0085 FIRE: 38 19:12:59 -3628.428515* 0.0066 FIRE: 39 19:12:59 -3628.428507* 0.0033 FIRE: 40 19:12:59 -3628.428509* 0.0032 FIRE: 41 19:12:59 -3628.428514* 0.0031 FIRE: 42 19:12:59 -3628.428520* 0.0030 FIRE: 43 19:13:00 -3628.428528* 0.0028 FIRE: 44 19:13:00 -3628.428535* 0.0025 FIRE: 45 19:13:00 -3628.428543* 0.0022 FIRE: 46 19:13:00 -3628.428550* 0.0019 FIRE: 47 19:13:00 -3628.428556* 0.0015 FIRE: 48 19:13:00 -3628.428561* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.068733 Iterations: 397 Function evaluations: 706 Current VFE: 2.068732667585664 Energy of Supercell: -3635.800005396159 Unrelaxed Cell Volume: 9551.908289226429 Current Relaxed Cell Volume: 9544.62921949449 Current Relaxation Volume: 7.279069731937852 Current Cell: [[ 2.12122314e+01 0.00000000e+00 0.00000000e+00] [ 8.31835143e-05 2.12122321e+01 0.00000000e+00] [-4.05854324e-06 2.91090510e-05 2.12122304e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:47 -3628.431273* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.068733 Iterations: 224 Function evaluations: 451 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:10 -3628.431273* 0.0009 FIRE: 1 19:14:10 -3628.431273* 0.0009 FIRE: 2 19:14:10 -3628.431275* 0.0007 FIRE: 3 19:14:10 -3628.431277* 0.0006 FIRE: 4 19:14:11 -3628.431278* 0.0005 FIRE: 5 19:14:11 -3628.431280* 0.0004 FIRE: 6 19:14:11 -3628.431282* 0.0004 FIRE: 7 19:14:11 -3628.431283* 0.0005 FIRE: 8 19:14:11 -3628.431285* 0.0005 FIRE: 9 19:14:11 -3628.431286* 0.0005 FIRE: 10 19:14:11 -3628.431287* 0.0005 FIRE: 11 19:14:11 -3628.431287* 0.0005 FIRE: 12 19:14:11 -3628.431287* 0.0005 FIRE: 13 19:14:11 -3628.431287* 0.0004 FIRE: 14 19:14:11 -3628.431287* 0.0004 FIRE: 15 19:14:11 -3628.431287* 0.0004 FIRE: 16 19:14:11 -3628.431287* 0.0003 FIRE: 17 19:14:11 -3628.431287* 0.0002 FIRE: 18 19:14:11 -3628.431287* 0.0001 FIRE: 19 19:14:11 -3628.431287* 0.0001 FIRE: 20 19:14:11 -3628.431287* 0.0000 Optimization terminated successfully. Current function value: 2.068718 Iterations: 281 Function evaluations: 585 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.0687183244963308 Vacancy Formation Energy (unrelaxed): 2.3575769636449877 Unrelaxed Cell Volume: 9551.908289226429 Relaxed Cell Volume: 9544.62921949449 Relaxation Volume: 7.279069731937852 Relaxed Cell Vector: [21.212230261584708, -1.3144789400829725e-06, 21.21223120504211, -9.658448370735987e-06, 2.4055472379401407e-06, 21.21223008554705] Unrelaxed Cell Vector: [21.21762232482433, 0.0, 21.21762232482433, 0.0, 0.0, 21.21762232482433] Relaxed Cell: [[ 2.12122303e+01 0.00000000e+00 0.00000000e+00] [-1.31447894e-06 2.12122312e+01 0.00000000e+00] [-9.65844837e-06 2.40554724e-06 2.12122301e+01]] Unrelaxed Cell: [[21.21762232 0. 0. ] [ 0. 21.21762232 0. ] [ 0. 0. 21.21762232]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.357576963637257, 2.357576963642259, 2.3575769636449877] Formation Energy By Size: [2.0677199898220806, 2.0682864521418196, 2.0687183244963308] Relaxation Volume By Size: [7.288996094025606, 7.282563472527727, 7.279069731937852] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.35757696 2.35757696] Fitting Results: (array([ 2.35757696e+00, -1.48420322e-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: [2.06771999 2.06828645] Fitting Results: (array([ 2.06906456, -0.16807124]), 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: [7.28899609 7.28256347] Fitting Results: (array([7.27372745, 1.90858 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.35757696 2.35757696] Fitting Results: (array([ 2.35757696e+00, -1.59191234e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.06828645 2.06871832] Fitting Results: (array([ 2.06945285, -0.25194141]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [7.28256347 7.27906973] Fitting Results: (array([7.27312762, 2.03814372]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.35757696 2.35757696 2.35757696] Fitting Results: (array([ 2.35757696e+00, -1.51540783e-09]), array([9.61003526e-27]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.06771999 2.06828645 2.06871832] Fitting Results: (array([ 2.06923863, -0.19241573]), array([5.84779052e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [7.28899609 7.28256347 7.27906973] Fitting Results: (array([7.27345855, 1.94618769]), array([1.39554404e-08]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.35757696 2.35757696 2.35757696] Fitting Results: (array([ 2.35757696e+00, -2.16835539e-09, 2.78352449e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.06771999 2.06828645 2.06871832] Fitting Results: (array([ 2.06985992, -0.70176034, 2.17134313]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [7.28899609 7.28256347 7.27906973] Fitting Results: (array([ 7.27249877, 2.73302978, -3.35431875]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.35757696 2.35757696 2.35757696] Fitting Results: (array([ 2.35757696e+00, -1.85476320e-09, 6.52529508e-09]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.06771999 2.06828645 2.06871832] Fitting Results: (array([ 2.06974822, -0.45713657, 5.09018502]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [7.28899609 7.28256347 7.27906973] Fitting Results: (array([ 7.27267132, 2.35513184, -7.86338317]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.35757696 2.35757696 2.35757696] Fitting Results: (array([ 2.35757696e+00, -1.75126189e-09, 2.11456850e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.06771999 2.06828645 2.06871832] Fitting Results: (array([ 2.06967549, -0.37639835, 16.49510832]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [7.28899609 7.28256347 7.27906973] Fitting Results: (array([ 7.27278368, 2.2304064 , -25.48185512]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[2.357576963649131, 2.357576963649629], [2.3575769636493535], [2.3575769636501493], [2.357576963650007], [2.3575769636499144]] Formation Energy Fits By Size: [[2.069064559723879, 2.0694528475559717], [2.069238628216163], [2.0698599235089716], [2.0697482231574464], [2.06967548966153]] Relaxation Volume Fits By Size: [[7.273727453986686, 7.273127621958225], [7.273458550744843], [7.272498765799352], [7.272671321936572], [7.272783681574934]] [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" 2.357576963649629 "source-unit" "eV" "source-std-uncert-value" 1.4343089333124234e-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" [ "bcc" ] } "host-a" { "source-value" 3.031088903546333 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088903546333 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088903546333 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.300000007866654 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.031088903546333 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088903546333 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088903546333 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "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" 2.0694528475559717 "source-unit" "eV" "source-std-uncert-value" 0.0004073285599149952 } "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" [ "bcc" ] } "host-a" { "source-value" 3.031088903546333 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088903546333 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088903546333 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.300000007866654 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.031088903546333 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088903546333 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088903546333 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 7.273127621958225 "source-unit" "angstrom^3" "source-std-uncert-value" 0.001226327326073146 } "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" [ "bcc" ] } "host-a" { "source-value" 3.031088903546333 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088903546333 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088903546333 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } } ]