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: Pb fcc MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002 [4.94974747300148] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.79898989 0. 0. ] [ 0. 19.79898989 0. ] [ 0. 0. 19.79898989]] Unrelaxed Cell Vector: [19.79898989200592, 0.0, 19.79898989200592, 0.0, 0.0, 19.79898989200592] Unrelaxed Cell Energy: -522.2400000175987 Energy of Unrelaxed Cell With Vacancy: -522.2400000175987 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:42 -519.594087* 0.0551 FIRE: 1 13:40:42 -519.594602* 0.0541 FIRE: 2 13:40:42 -519.595602* 0.0522 FIRE: 3 13:40:42 -519.597026* 0.0493 FIRE: 4 13:40:42 -519.598791* 0.0457 FIRE: 5 13:40:42 -519.600797* 0.0412 FIRE: 6 13:40:42 -519.602933* 0.0362 FIRE: 7 13:40:42 -519.605086* 0.0307 FIRE: 8 13:40:42 -519.607361* 0.0241 FIRE: 9 13:40:42 -519.609600* 0.0200 FIRE: 10 13:40:42 -519.611594* 0.0155 FIRE: 11 13:40:42 -519.613105* 0.0098 FIRE: 12 13:40:42 -519.613927* 0.0078 FIRE: 13 13:40:42 -519.613970* 0.0123 FIRE: 14 13:40:42 -519.613997* 0.0121 FIRE: 15 13:40:42 -519.614050* 0.0117 FIRE: 16 13:40:42 -519.614124* 0.0111 FIRE: 17 13:40:42 -519.614217* 0.0103 FIRE: 18 13:40:42 -519.614322* 0.0093 FIRE: 19 13:40:42 -519.614432* 0.0082 FIRE: 20 13:40:42 -519.614543* 0.0070 FIRE: 21 13:40:42 -519.614657* 0.0055 FIRE: 22 13:40:42 -519.614766* 0.0037 FIRE: 23 13:40:42 -519.614854* 0.0018 FIRE: 24 13:40:42 -519.614906* 0.0014 FIRE: 25 13:40:42 -519.614914* 0.0023 FIRE: 26 13:40:42 -519.614915* 0.0023 FIRE: 27 13:40:42 -519.614916* 0.0023 FIRE: 28 13:40:42 -519.614918* 0.0022 FIRE: 29 13:40:42 -519.614921* 0.0021 FIRE: 30 13:40:42 -519.614924* 0.0019 FIRE: 31 13:40:42 -519.614927* 0.0018 FIRE: 32 13:40:42 -519.614930* 0.0016 FIRE: 33 13:40:42 -519.614934* 0.0014 FIRE: 34 13:40:42 -519.614938* 0.0011 FIRE: 35 13:40:42 -519.614941* 0.0008 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583524 Iterations: 384 Function evaluations: 690 Current VFE: 0.5835243297883608 Energy of Supercell: -522.2400000175987 Unrelaxed Cell Volume: 7761.204052391869 Current Relaxed Cell Volume: 7752.3330516559 Current Relaxation Volume: 8.871000735968664 Current Cell: [[1.97914439e+01 0.00000000e+00 0.00000000e+00] [2.42506780e-05 1.97914438e+01 0.00000000e+00] [9.81785473e-07 1.33484469e-05 1.97914433e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:49 -519.616476* 0.0014 FIRE: 1 13:40:49 -519.616476* 0.0014 FIRE: 2 13:40:49 -519.616477* 0.0014 FIRE: 3 13:40:49 -519.616478* 0.0013 FIRE: 4 13:40:49 -519.616480* 0.0012 FIRE: 5 13:40:49 -519.616481* 0.0011 FIRE: 6 13:40:49 -519.616483* 0.0010 FIRE: 7 13:40:49 -519.616485* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583515 Iterations: 309 Function evaluations: 574 Current VFE: 0.5835153372501054 Energy of Supercell: -522.2400000175987 Unrelaxed Cell Volume: 7761.204052391869 Current Relaxed Cell Volume: 7752.317636379676 Current Relaxation Volume: 8.886416012192967 Current Cell: [[1.97914301e+01 0.00000000e+00 0.00000000e+00] [4.69326169e-07 1.97914304e+01 0.00000000e+00] [2.02439780e-06 4.43855556e-07 1.97914311e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:53 -519.616485* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583515 Iterations: 126 Function evaluations: 299 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:55 -519.616485* 0.0009 FIRE: 1 13:40:55 -519.616485* 0.0009 FIRE: 2 13:40:55 -519.616485* 0.0008 FIRE: 3 13:40:55 -519.616486* 0.0008 FIRE: 4 13:40:55 -519.616486* 0.0008 FIRE: 5 13:40:55 -519.616487* 0.0007 FIRE: 6 13:40:55 -519.616488* 0.0006 FIRE: 7 13:40:55 -519.616488* 0.0006 FIRE: 8 13:40:55 -519.616489* 0.0005 FIRE: 9 13:40:55 -519.616490* 0.0004 FIRE: 10 13:40:55 -519.616491* 0.0003 FIRE: 11 13:40:55 -519.616492* 0.0002 FIRE: 12 13:40:55 -519.616492* 0.0001 FIRE: 13 13:40:55 -519.616493* 0.0001 FIRE: 14 13:40:55 -519.616493* 0.0002 FIRE: 15 13:40:55 -519.616493* 0.0002 FIRE: 16 13:40:55 -519.616493* 0.0002 FIRE: 17 13:40:55 -519.616493* 0.0002 FIRE: 18 13:40:55 -519.616493* 0.0002 FIRE: 19 13:40:55 -519.616493* 0.0002 FIRE: 20 13:40:55 -519.616493* 0.0001 Optimization terminated successfully. Current function value: 0.583507 Iterations: 211 Function evaluations: 479 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.5835071216747565 Vacancy Formation Energy (unrelaxed): 0.6059129987639835 Unrelaxed Cell Volume: 7761.204052391869 Relaxed Cell Volume: 7752.317636379676 Relaxation Volume: 8.886416012192967 Relaxed Cell Vector: [19.79140042036773, 4.6175267692180174e-07, 19.791401264703197, 2.08018762877759e-06, 4.537241114993367e-07, 19.791400445958566] Unrelaxed Cell Vector: [19.79898989200592, 0.0, 19.79898989200592, 0.0, 0.0, 19.79898989200592] Relaxed Cell: [[1.97914004e+01 0.00000000e+00 0.00000000e+00] [4.61752677e-07 1.97914013e+01 0.00000000e+00] [2.08018763e-06 4.53724111e-07 1.97914004e+01]] Unrelaxed Cell: [[19.79898989 0. 0. ] [ 0. 19.79898989 0. ] [ 0. 0. 19.79898989]] Supercell Size: 5 Unrelaxed Cell: [[24.74873737 0. 0. ] [ 0. 24.74873737 0. ] [ 0. 0. 24.74873737]] Unrelaxed Cell Vector: [24.7487373650074, 0.0, 24.7487373650074, 0.0, 0.0, 24.7487373650074] Unrelaxed Cell Energy: -1020.0000000343168 Energy of Unrelaxed Cell With Vacancy: -1020.0000000343168 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:58 -1017.354087* 0.0551 FIRE: 1 13:40:58 -1017.354602* 0.0541 FIRE: 2 13:40:58 -1017.355602* 0.0522 FIRE: 3 13:40:58 -1017.357026* 0.0493 FIRE: 4 13:40:58 -1017.358792* 0.0457 FIRE: 5 13:40:58 -1017.360798* 0.0412 FIRE: 6 13:40:58 -1017.362934* 0.0362 FIRE: 7 13:40:58 -1017.365090* 0.0307 FIRE: 8 13:40:58 -1017.367369* 0.0242 FIRE: 9 13:40:58 -1017.369619* 0.0201 FIRE: 10 13:40:58 -1017.371636* 0.0155 FIRE: 11 13:40:58 -1017.373199* 0.0101 FIRE: 12 13:40:58 -1017.374123* 0.0089 FIRE: 13 13:40:58 -1017.374346* 0.0120 FIRE: 14 13:40:58 -1017.374378* 0.0118 FIRE: 15 13:40:58 -1017.374441* 0.0114 FIRE: 16 13:40:58 -1017.374531* 0.0107 FIRE: 17 13:40:58 -1017.374642* 0.0099 FIRE: 18 13:40:58 -1017.374769* 0.0089 FIRE: 19 13:40:58 -1017.374906* 0.0078 FIRE: 20 13:40:58 -1017.375044* 0.0065 FIRE: 21 13:40:58 -1017.375190* 0.0049 FIRE: 22 13:40:58 -1017.375335* 0.0032 FIRE: 23 13:40:58 -1017.375465* 0.0021 FIRE: 24 13:40:58 -1017.375563* 0.0019 FIRE: 25 13:40:58 -1017.375621* 0.0030 FIRE: 26 13:40:58 -1017.375638* 0.0046 FIRE: 27 13:40:58 -1017.375641* 0.0045 FIRE: 28 13:40:58 -1017.375646* 0.0044 FIRE: 29 13:40:58 -1017.375653* 0.0042 FIRE: 30 13:40:58 -1017.375662* 0.0040 FIRE: 31 13:40:58 -1017.375673* 0.0037 FIRE: 32 13:40:58 -1017.375684* 0.0034 FIRE: 33 13:40:58 -1017.375696* 0.0030 FIRE: 34 13:40:58 -1017.375709* 0.0026 FIRE: 35 13:40:58 -1017.375723* 0.0020 FIRE: 36 13:40:58 -1017.375736* 0.0014 FIRE: 37 13:40:58 -1017.375748* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583465 Iterations: 551 Function evaluations: 932 Current VFE: 0.583464837892052 Energy of Supercell: -1020.0000000343168 Unrelaxed Cell Volume: 15158.60166482788 Current Relaxed Cell Volume: 15149.736924576118 Current Relaxation Volume: 8.86474025176176 Current Cell: [[ 2.47439119e+01 0.00000000e+00 0.00000000e+00] [ 1.43636335e-07 2.47439119e+01 0.00000000e+00] [-1.30545577e-07 3.41490047e-07 2.47439124e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:10 -1017.376535* 0.0014 FIRE: 1 13:41:10 -1017.376536* 0.0014 FIRE: 2 13:41:10 -1017.376537* 0.0014 FIRE: 3 13:41:10 -1017.376539* 0.0013 FIRE: 4 13:41:10 -1017.376542* 0.0013 FIRE: 5 13:41:10 -1017.376545* 0.0012 FIRE: 6 13:41:10 -1017.376549* 0.0011 FIRE: 7 13:41:10 -1017.376553* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583447 Iterations: 161 Function evaluations: 346 Current VFE: 0.5834474910470817 Energy of Supercell: -1020.0000000343168 Unrelaxed Cell Volume: 15158.60166482788 Current Relaxed Cell Volume: 15149.720913796884 Current Relaxation Volume: 8.88075103099618 Current Cell: [[ 2.47439029e+01 0.00000000e+00 0.00000000e+00] [ 1.45169793e-07 2.47439034e+01 0.00000000e+00] [-1.28535422e-07 3.51447137e-07 2.47439038e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:13 -1017.376553* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583447 Iterations: 107 Function evaluations: 270 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:16 -1017.376553* 0.0009 FIRE: 1 13:41:16 -1017.376553* 0.0009 FIRE: 2 13:41:16 -1017.376554* 0.0009 FIRE: 3 13:41:16 -1017.376555* 0.0009 FIRE: 4 13:41:16 -1017.376557* 0.0008 FIRE: 5 13:41:16 -1017.376559* 0.0008 FIRE: 6 13:41:16 -1017.376561* 0.0007 FIRE: 7 13:41:16 -1017.376563* 0.0007 FIRE: 8 13:41:16 -1017.376566* 0.0006 FIRE: 9 13:41:16 -1017.376570* 0.0005 FIRE: 10 13:41:16 -1017.376573* 0.0004 FIRE: 11 13:41:16 -1017.376577* 0.0004 FIRE: 12 13:41:16 -1017.376581* 0.0003 FIRE: 13 13:41:16 -1017.376584* 0.0002 FIRE: 14 13:41:16 -1017.376586* 0.0001 FIRE: 15 13:41:16 -1017.376587* 0.0002 FIRE: 16 13:41:16 -1017.376587* 0.0001 FIRE: 17 13:41:16 -1017.376587* 0.0001 FIRE: 18 13:41:16 -1017.376587* 0.0001 FIRE: 19 13:41:16 -1017.376587* 0.0001 FIRE: 20 13:41:16 -1017.376587* 0.0001 Optimization terminated successfully. Current function value: 0.583413 Iterations: 194 Function evaluations: 460 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.5834129928987295 Vacancy Formation Energy (unrelaxed): 0.6059129987639835 Unrelaxed Cell Volume: 15158.60166482788 Relaxed Cell Volume: 15149.720913796884 Relaxation Volume: 8.88075103099618 Relaxed Cell Vector: [24.743874424449828, 1.4881547090213176e-07, 24.743874774650266, -1.2966896702577331e-07, 3.59268986496018e-07, 24.743875040414206] Unrelaxed Cell Vector: [24.7487373650074, 0.0, 24.7487373650074, 0.0, 0.0, 24.7487373650074] Relaxed Cell: [[ 2.47438744e+01 0.00000000e+00 0.00000000e+00] [ 1.48815471e-07 2.47438748e+01 0.00000000e+00] [-1.29668967e-07 3.59268986e-07 2.47438750e+01]] Unrelaxed Cell: [[24.74873737 0. 0. ] [ 0. 24.74873737 0. ] [ 0. 0. 24.74873737]] Supercell Size: 6 Unrelaxed Cell: [[29.69848484 0. 0. ] [ 0. 29.69848484 0. ] [ 0. 0. 29.69848484]] Unrelaxed Cell Vector: [29.69848483800888, 0.0, 29.69848483800888, 0.0, 0.0, 29.69848483800888] Unrelaxed Cell Energy: -1762.5600000593342 Energy of Unrelaxed Cell With Vacancy: -1762.5600000593342 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:21 -1759.914087* 0.0551 FIRE: 1 13:41:21 -1759.914602* 0.0541 FIRE: 2 13:41:21 -1759.915602* 0.0522 FIRE: 3 13:41:21 -1759.917026* 0.0493 FIRE: 4 13:41:21 -1759.918792* 0.0457 FIRE: 5 13:41:21 -1759.920798* 0.0412 FIRE: 6 13:41:21 -1759.922934* 0.0362 FIRE: 7 13:41:21 -1759.925090* 0.0307 FIRE: 8 13:41:21 -1759.927369* 0.0242 FIRE: 9 13:41:21 -1759.929619* 0.0201 FIRE: 10 13:41:21 -1759.931637* 0.0155 FIRE: 11 13:41:21 -1759.933202* 0.0102 FIRE: 12 13:41:21 -1759.934132* 0.0090 FIRE: 13 13:41:21 -1759.934370* 0.0120 FIRE: 14 13:41:21 -1759.934403* 0.0118 FIRE: 15 13:41:21 -1759.934468* 0.0114 FIRE: 16 13:41:21 -1759.934560* 0.0107 FIRE: 17 13:41:21 -1759.934676* 0.0099 FIRE: 18 13:41:21 -1759.934809* 0.0089 FIRE: 19 13:41:21 -1759.934952* 0.0078 FIRE: 20 13:41:21 -1759.935098* 0.0065 FIRE: 21 13:41:21 -1759.935254* 0.0049 FIRE: 22 13:41:21 -1759.935412* 0.0031 FIRE: 23 13:41:21 -1759.935559* 0.0021 FIRE: 24 13:41:21 -1759.935679* 0.0019 FIRE: 25 13:41:21 -1759.935764* 0.0030 FIRE: 26 13:41:21 -1759.935815* 0.0047 FIRE: 27 13:41:21 -1759.935846* 0.0057 FIRE: 28 13:41:21 -1759.935872* 0.0059 FIRE: 29 13:41:21 -1759.935908* 0.0052 FIRE: 30 13:41:21 -1759.935954* 0.0037 FIRE: 31 13:41:21 -1759.935994* 0.0027 FIRE: 32 13:41:21 -1759.936005* 0.0017 FIRE: 33 13:41:21 -1759.936010* 0.0016 FIRE: 34 13:41:21 -1759.936021* 0.0015 FIRE: 35 13:41:21 -1759.936034* 0.0013 FIRE: 36 13:41:21 -1759.936049* 0.0011 FIRE: 37 13:41:21 -1759.936064* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583474 Iterations: 533 Function evaluations: 916 Current VFE: 0.5834743834150231 Energy of Supercell: -1762.5600000593342 Unrelaxed Cell Volume: 26194.063676822552 Current Relaxed Cell Volume: 26185.146912010645 Current Relaxation Volume: 8.916764811907342 Current Cell: [[ 2.96951151e+01 0.00000000e+00 0.00000000e+00] [-1.04080555e-06 2.96951128e+01 0.00000000e+00] [ 4.77937878e-07 8.46073873e-07 2.96951157e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:36 -1759.936526* 0.0011 FIRE: 1 13:41:36 -1759.936527* 0.0011 FIRE: 2 13:41:37 -1759.936529* 0.0011 FIRE: 3 13:41:37 -1759.936532* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583468 Iterations: 145 Function evaluations: 336 Current VFE: 0.583468484826426 Energy of Supercell: -1762.5600000593342 Unrelaxed Cell Volume: 26194.063676822552 Current Relaxed Cell Volume: 26185.14359713727 Current Relaxation Volume: 8.920079685281962 Current Cell: [[ 2.96951134e+01 0.00000000e+00 0.00000000e+00] [-1.02506198e-06 2.96951138e+01 0.00000000e+00] [ 4.86735857e-07 8.69125851e-07 2.96951127e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:42 -1759.936532* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583468 Iterations: 99 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:46 -1759.936532* 0.0010 FIRE: 1 13:41:46 -1759.936532* 0.0010 FIRE: 2 13:41:46 -1759.936534* 0.0009 FIRE: 3 13:41:46 -1759.936537* 0.0009 FIRE: 4 13:41:46 -1759.936540* 0.0008 FIRE: 5 13:41:46 -1759.936543* 0.0007 FIRE: 6 13:41:46 -1759.936547* 0.0007 FIRE: 7 13:41:46 -1759.936551* 0.0006 FIRE: 8 13:41:46 -1759.936556* 0.0006 FIRE: 9 13:41:46 -1759.936561* 0.0005 FIRE: 10 13:41:46 -1759.936565* 0.0004 FIRE: 11 13:41:46 -1759.936570* 0.0003 FIRE: 12 13:41:46 -1759.936573* 0.0004 FIRE: 13 13:41:46 -1759.936576* 0.0005 FIRE: 14 13:41:46 -1759.936578* 0.0006 FIRE: 15 13:41:46 -1759.936579* 0.0005 FIRE: 16 13:41:46 -1759.936579* 0.0004 FIRE: 17 13:41:46 -1759.936579* 0.0004 FIRE: 18 13:41:46 -1759.936580* 0.0004 FIRE: 19 13:41:46 -1759.936580* 0.0004 FIRE: 20 13:41:46 -1759.936581* 0.0004 Optimization terminated successfully. Current function value: 0.583420 Iterations: 181 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.5834195400339013 Vacancy Formation Energy (unrelaxed): 0.6059129987647793 Unrelaxed Cell Volume: 26194.063676822552 Relaxed Cell Volume: 26185.14359713727 Relaxation Volume: 8.920079685281962 Relaxed Cell Vector: [29.695106809831668, -1.0156022082025023e-06, 29.695105426546125, 4.970477516875542e-07, 8.826126204777387e-07, 29.695106728232226] Unrelaxed Cell Vector: [29.69848483800888, 0.0, 29.69848483800888, 0.0, 0.0, 29.69848483800888] Relaxed Cell: [[ 2.96951068e+01 0.00000000e+00 0.00000000e+00] [-1.01560221e-06 2.96951054e+01 0.00000000e+00] [ 4.97047752e-07 8.82612620e-07 2.96951067e+01]] Unrelaxed Cell: [[29.69848484 0. 0. ] [ 0. 29.69848484 0. ] [ 0. 0. 29.69848484]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6059129987639835, 0.6059129987639835, 0.6059129987647793] Formation Energy By Size: [0.5835071216747565, 0.5834129928987295, 0.5834195400339013] Relaxation Volume By Size: [8.886416012192967, 8.88075103099618, 8.920079685281962] [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: [0.605913 0.605913] Fitting Results: (array([ 6.05912999e-01, -2.57136237e-18]), 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: [0.58350712 0.58341299] Fitting Results: (array([0.58331423, 0.01234476]), 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: [8.88641601 8.88075103] Fitting Results: (array([8.87480744, 0.74294835]), 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: [0.605913 0.605913] Fitting Results: (array([ 6.05912999e-01, -2.36140180e-10]), 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: [0.58341299 0.58341954] Fitting Results: (array([ 0.58342853, -0.00194256]), 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: [8.88075103 8.92007969] Fitting Results: (array([ 8.97410256, -11.66894138]), 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: [0.605913 0.605913 0.605913] Fitting Results: (array([ 6.05912999e-01, -6.00403288e-11]), array([1.93398924e-25]), 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: [0.58350712 0.58341299 0.58341954] Fitting Results: (array([0.5833645 , 0.00871152]), array([7.08065314e-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: [8.88641601 8.88075103 8.92007969] Fitting Results: (array([ 8.91847853, -2.41336958]), array([0.00053438]), 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: [0.605913 0.605913 0.605913] Fitting Results: (array([ 6.05912999e-01, -1.26020463e-09, 4.16654884e-09]), 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: [0.58350712 0.58341299 0.58341954] Fitting Results: (array([ 0.58352088, -0.06390749, 0.2521077 ]), 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: [8.88641601 8.88075103 8.92007969] Fitting Results: (array([ 9.05432776, -65.50004694, 219.0147812 ]), 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: [0.605913 0.605913 0.605913] Fitting Results: (array([ 6.05912999e-01, -6.93493533e-10, 8.05396468e-09]), 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: [0.58350712 0.58341299 0.58341954] Fitting Results: (array([ 0.58349399, -0.02961718, 0.48732574]), 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: [8.88641601 8.88075103 8.92007969] Fitting Results: (array([ 9.03096369, -35.71085919, 423.35692718]), 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: [0.605913 0.605913 0.605913] Fitting Results: (array([ 6.05912999e-01, -5.07338822e-10, 2.14748973e-08]), 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: [0.58350712 0.58341299 0.58341954] Fitting Results: (array([ 0.58347666, -0.01835342, 1.29939362]), 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: [8.88641601 8.88075103 8.92007969] Fitting Results: (array([ 9.01591103, -25.92562989, 1128.82870855]), 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: [[0.6059129987639832, 0.6059129987658727], [0.6059129987648142], [0.6059129987673988], [0.6059129987669546], [0.6059129987666676]] Formation Energy Fits By Size: [[0.5833142348386351, 0.583428533351445], [0.5833645045835666], [0.5835208804942449], [0.5834939861375305], [0.5834766590410488]] Relaxation Volume Fits By Size: [[8.874807444166759, 8.974102562048149], [8.918478530746201], [9.054327756627812], [9.030963687798872], [9.015911032735042]] [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" 0.6059129987658727 "source-unit" "eV" "source-std-uncert-value" 4.8944792524707764e-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" 4.94974747300148 "source-unit" "angstrom" } "host-b" { "source-value" 4.94974747300148 "source-unit" "angstrom" } "host-c" { "source-value" 4.94974747300148 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.040000000068739 "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" 4.94974747300148 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.94974747300148 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.94974747300148 "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" [ "Pb" ] } } { "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" 0.583428533351445 "source-unit" "eV" "source-std-uncert-value" 0.00010451596767287554 } "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" 4.94974747300148 "source-unit" "angstrom" } "host-b" { "source-value" 4.94974747300148 "source-unit" "angstrom" } "host-c" { "source-value" 4.94974747300148 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.040000000068739 "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" 4.94974747300148 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.94974747300148 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.94974747300148 "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" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.974102562048149 "source-unit" "angstrom^3" "source-std-uncert-value" 0.08232119488336527 } "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" 4.94974747300148 "source-unit" "angstrom" } "host-b" { "source-value" 4.94974747300148 "source-unit" "angstrom" } "host-c" { "source-value" 4.94974747300148 "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" [ "Pb" ] } } ]