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 EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 [4.0499994456768045] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19999778 0. 0. ] [ 0. 16.19999778 0. ] [ 0. 0. 16.19999778]] Unrelaxed Cell Vector: [16.199997782707218, 0.0, 16.199997782707218, 0.0, 0.0, 16.199997782707218] Unrelaxed Cell Energy: -860.1600073196489 Energy of Unrelaxed Cell With Vacancy: -860.1600073196489 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:36 -856.073754* 0.0656 FIRE: 1 16:41:36 -856.074751* 0.0630 FIRE: 2 16:41:36 -856.076575* 0.0579 FIRE: 3 16:41:36 -856.078931* 0.0505 FIRE: 4 16:41:36 -856.081458* 0.0413 FIRE: 5 16:41:36 -856.083821* 0.0319 FIRE: 6 16:41:36 -856.085777* 0.0241 FIRE: 7 16:41:36 -856.087226* 0.0158 FIRE: 8 16:41:36 -856.088274* 0.0176 FIRE: 9 16:41:36 -856.088885* 0.0164 FIRE: 10 16:41:36 -856.089055* 0.0144 FIRE: 11 16:41:36 -856.089100* 0.0140 FIRE: 12 16:41:36 -856.089188* 0.0133 FIRE: 13 16:41:36 -856.089310* 0.0123 FIRE: 14 16:41:36 -856.089457* 0.0110 FIRE: 15 16:41:36 -856.089616* 0.0095 FIRE: 16 16:41:36 -856.089777* 0.0077 FIRE: 17 16:41:36 -856.089925* 0.0060 FIRE: 18 16:41:36 -856.090065* 0.0045 FIRE: 19 16:41:36 -856.090176* 0.0037 FIRE: 20 16:41:36 -856.090243* 0.0038 FIRE: 21 16:41:36 -856.090258* 0.0036 FIRE: 22 16:41:36 -856.090260* 0.0035 FIRE: 23 16:41:36 -856.090263* 0.0035 FIRE: 24 16:41:36 -856.090267* 0.0034 FIRE: 25 16:41:36 -856.090273* 0.0032 FIRE: 26 16:41:36 -856.090280* 0.0030 FIRE: 27 16:41:36 -856.090287* 0.0028 FIRE: 28 16:41:36 -856.090295* 0.0026 FIRE: 29 16:41:36 -856.090303* 0.0023 FIRE: 30 16:41:36 -856.090312* 0.0019 FIRE: 31 16:41:36 -856.090320* 0.0015 FIRE: 32 16:41:36 -856.090328* 0.0011 FIRE: 33 16:41:36 -856.090335* 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706949 Iterations: 411 Function evaluations: 748 Current VFE: 0.7069486006648731 Energy of Supercell: -860.1600073196489 Unrelaxed Cell Volume: 4251.5262542812825 Current Relaxed Cell Volume: 4244.6797690678795 Current Relaxation Volume: 6.846485213402957 Current Cell: [[ 1.61912962e+01 0.00000000e+00 0.00000000e+00] [ 5.41685909e-05 1.61912975e+01 0.00000000e+00] [-2.18016146e-05 2.88072385e-05 1.61912978e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:39 -856.093059* 0.0019 FIRE: 1 16:41:39 -856.093060* 0.0019 FIRE: 2 16:41:39 -856.093062* 0.0017 FIRE: 3 16:41:39 -856.093065* 0.0015 FIRE: 4 16:41:39 -856.093068* 0.0013 FIRE: 5 16:41:39 -856.093072* 0.0010 FIRE: 6 16:41:39 -856.093076* 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706932 Iterations: 184 Function evaluations: 397 Current VFE: 0.7069317710927407 Energy of Supercell: -860.1600073196489 Unrelaxed Cell Volume: 4251.5262542812825 Current Relaxed Cell Volume: 4244.671605015258 Current Relaxation Volume: 6.854649266024353 Current Cell: [[ 1.61912869e+01 0.00000000e+00 0.00000000e+00] [ 1.07869899e-05 1.61912868e+01 0.00000000e+00] [-2.30891291e-05 3.93826135e-05 1.61912867e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:41 -856.093076* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706932 Iterations: 251 Function evaluations: 488 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:43 -856.093076* 0.0007 FIRE: 1 16:41:43 -856.093076* 0.0007 FIRE: 2 16:41:43 -856.093077* 0.0007 FIRE: 3 16:41:43 -856.093078* 0.0006 FIRE: 4 16:41:43 -856.093079* 0.0006 FIRE: 5 16:41:43 -856.093081* 0.0005 FIRE: 6 16:41:43 -856.093082* 0.0004 FIRE: 7 16:41:43 -856.093084* 0.0004 FIRE: 8 16:41:43 -856.093085* 0.0003 FIRE: 9 16:41:43 -856.093087* 0.0002 FIRE: 10 16:41:43 -856.093088* 0.0001 FIRE: 11 16:41:43 -856.093089* 0.0001 FIRE: 12 16:41:43 -856.093089* 0.0001 FIRE: 13 16:41:43 -856.093089* 0.0001 FIRE: 14 16:41:43 -856.093089* 0.0001 FIRE: 15 16:41:43 -856.093089* 0.0001 FIRE: 16 16:41:43 -856.093089* 0.0001 FIRE: 17 16:41:43 -856.093089* 0.0001 FIRE: 18 16:41:43 -856.093089* 0.0001 FIRE: 19 16:41:43 -856.093089* 0.0001 FIRE: 20 16:41:43 -856.093089* 0.0001 Optimization terminated successfully. Current function value: 0.706919 Iterations: 257 Function evaluations: 537 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7069185382669048 Vacancy Formation Energy (unrelaxed): 0.7262531369341332 Unrelaxed Cell Volume: 4251.5262542812825 Relaxed Cell Volume: 4244.671605015258 Relaxation Volume: 6.854649266024353 Relaxed Cell Vector: [16.191279041338824, 2.40988552235626e-05, 16.191278919537105, -9.91775655764066e-06, 4.881162625147018e-06, 16.19128045220536] Unrelaxed Cell Vector: [16.199997782707218, 0.0, 16.199997782707218, 0.0, 0.0, 16.199997782707218] Relaxed Cell: [[ 1.61912790e+01 0.00000000e+00 0.00000000e+00] [ 2.40988552e-05 1.61912789e+01 0.00000000e+00] [-9.91775656e-06 4.88116263e-06 1.61912805e+01]] Unrelaxed Cell: [[16.19999778 0. 0. ] [ 0. 16.19999778 0. ] [ 0. 0. 16.19999778]] Supercell Size: 5 Unrelaxed Cell: [[20.24999723 0. 0. ] [ 0. 20.24999723 0. ] [ 0. 0. 20.24999723]] Unrelaxed Cell Vector: [20.24999722838402, 0.0, 20.24999722838402, 0.0, 0.0, 20.24999722838402] Unrelaxed Cell Energy: -1680.0000142958665 Energy of Unrelaxed Cell With Vacancy: -1680.0000142958665 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:45 -1675.913761* 0.0656 FIRE: 1 16:41:45 -1675.914759* 0.0630 FIRE: 2 16:41:45 -1675.916586* 0.0579 FIRE: 3 16:41:45 -1675.918947* 0.0505 FIRE: 4 16:41:45 -1675.921486* 0.0414 FIRE: 5 16:41:45 -1675.923869* 0.0320 FIRE: 6 16:41:45 -1675.925860* 0.0243 FIRE: 7 16:41:45 -1675.927359* 0.0161 FIRE: 8 16:41:45 -1675.928484* 0.0178 FIRE: 9 16:41:45 -1675.929202* 0.0167 FIRE: 10 16:41:45 -1675.929511* 0.0142 FIRE: 11 16:41:45 -1675.929560* 0.0138 FIRE: 12 16:41:45 -1675.929653* 0.0131 FIRE: 13 16:41:45 -1675.929784* 0.0121 FIRE: 14 16:41:45 -1675.929942* 0.0108 FIRE: 15 16:41:45 -1675.930115* 0.0092 FIRE: 16 16:41:45 -1675.930290* 0.0075 FIRE: 17 16:41:45 -1675.930456* 0.0055 FIRE: 18 16:41:45 -1675.930617* 0.0038 FIRE: 19 16:41:45 -1675.930755* 0.0038 FIRE: 20 16:41:45 -1675.930855* 0.0041 FIRE: 21 16:41:45 -1675.930911* 0.0039 FIRE: 22 16:41:45 -1675.930932* 0.0055 FIRE: 23 16:41:45 -1675.930936* 0.0054 FIRE: 24 16:41:45 -1675.930943* 0.0053 FIRE: 25 16:41:45 -1675.930955* 0.0050 FIRE: 26 16:41:45 -1675.930969* 0.0047 FIRE: 27 16:41:45 -1675.930985* 0.0044 FIRE: 28 16:41:45 -1675.931003* 0.0039 FIRE: 29 16:41:45 -1675.931021* 0.0035 FIRE: 30 16:41:45 -1675.931041* 0.0029 FIRE: 31 16:41:45 -1675.931061* 0.0024 FIRE: 32 16:41:45 -1675.931081* 0.0020 FIRE: 33 16:41:45 -1675.931099* 0.0014 FIRE: 34 16:41:45 -1675.931114* 0.0015 FIRE: 35 16:41:45 -1675.931127* 0.0019 FIRE: 36 16:41:45 -1675.931139* 0.0021 FIRE: 37 16:41:45 -1675.931151* 0.0020 FIRE: 38 16:41:45 -1675.931166* 0.0016 FIRE: 39 16:41:45 -1675.931180* 0.0014 FIRE: 40 16:41:45 -1675.931191* 0.0012 FIRE: 41 16:41:45 -1675.931193* 0.0007 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707425 Iterations: 255 Function evaluations: 491 Current VFE: 0.707425191823404 Energy of Supercell: -1680.0000142958665 Unrelaxed Cell Volume: 8303.762215393137 Current Relaxed Cell Volume: 8296.909684850236 Current Relaxation Volume: 6.85253054290115 Current Cell: [[2.02444262e+01 0.00000000e+00 0.00000000e+00] [1.76057396e-05 2.02444254e+01 0.00000000e+00] [2.06400658e-05 1.12165252e-04 2.02444245e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:49 -1675.932589* 0.0011 FIRE: 1 16:41:49 -1675.932590* 0.0010 FIRE: 2 16:41:49 -1675.932591* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707423 Iterations: 197 Function evaluations: 404 Current VFE: 0.7074232383406525 Energy of Supercell: -1680.0000142958665 Unrelaxed Cell Volume: 8303.762215393137 Current Relaxed Cell Volume: 8296.907735990211 Current Relaxation Volume: 6.85447940292579 Current Cell: [[2.02444248e+01 0.00000000e+00 0.00000000e+00] [2.77416720e-05 2.02444223e+01 0.00000000e+00] [2.01813847e-05 2.09107857e-06 2.02444243e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:52 -1675.932591* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707423 Iterations: 190 Function evaluations: 398 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:55 -1675.932591* 0.0008 FIRE: 1 16:41:55 -1675.932591* 0.0008 FIRE: 2 16:41:55 -1675.932592* 0.0007 FIRE: 3 16:41:55 -1675.932593* 0.0005 FIRE: 4 16:41:55 -1675.932594* 0.0004 FIRE: 5 16:41:55 -1675.932595* 0.0002 FIRE: 6 16:41:55 -1675.932595* 0.0002 FIRE: 7 16:41:55 -1675.932595* 0.0003 FIRE: 8 16:41:55 -1675.932595* 0.0003 FIRE: 9 16:41:55 -1675.932595* 0.0003 FIRE: 10 16:41:55 -1675.932595* 0.0003 FIRE: 11 16:41:55 -1675.932595* 0.0003 FIRE: 12 16:41:55 -1675.932595* 0.0003 FIRE: 13 16:41:55 -1675.932595* 0.0002 FIRE: 14 16:41:55 -1675.932595* 0.0002 FIRE: 15 16:41:55 -1675.932596* 0.0002 FIRE: 16 16:41:55 -1675.932596* 0.0001 FIRE: 17 16:41:55 -1675.932596* 0.0001 FIRE: 18 16:41:55 -1675.932596* 0.0001 FIRE: 19 16:41:55 -1675.932596* 0.0001 FIRE: 20 16:41:55 -1675.932596* 0.0001 Optimization terminated successfully. Current function value: 0.707418 Iterations: 269 Function evaluations: 561 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.7074184047366998 Vacancy Formation Energy (unrelaxed): 0.7262531369315184 Unrelaxed Cell Volume: 8303.762215393137 Relaxed Cell Volume: 8296.907735990211 Relaxation Volume: 6.85447940292579 Relaxed Cell Vector: [20.244419707002375, 5.3314280478614915e-08, 20.244421353280337, 8.889336656216048e-07, 4.261465696538753e-06, 20.244420690540338] Unrelaxed Cell Vector: [20.24999722838402, 0.0, 20.24999722838402, 0.0, 0.0, 20.24999722838402] Relaxed Cell: [[2.02444197e+01 0.00000000e+00 0.00000000e+00] [5.33142805e-08 2.02444214e+01 0.00000000e+00] [8.88933666e-07 4.26146570e-06 2.02444207e+01]] Unrelaxed Cell: [[20.24999723 0. 0. ] [ 0. 20.24999723 0. ] [ 0. 0. 20.24999723]] Supercell Size: 6 Unrelaxed Cell: [[24.29999667 0. 0. ] [ 0. 24.29999667 0. ] [ 0. 0. 24.29999667]] Unrelaxed Cell Vector: [24.29999667406083, 0.0, 24.29999667406083, 0.0, 0.0, 24.29999667406083] Unrelaxed Cell Energy: -2903.040024704176 Energy of Unrelaxed Cell With Vacancy: -2903.040024704176 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:59 -2898.953772* 0.0656 FIRE: 1 16:41:59 -2898.954769* 0.0630 FIRE: 2 16:41:59 -2898.956597* 0.0579 FIRE: 3 16:41:59 -2898.958958* 0.0505 FIRE: 4 16:41:59 -2898.961498* 0.0414 FIRE: 5 16:41:59 -2898.963883* 0.0320 FIRE: 6 16:41:59 -2898.965876* 0.0243 FIRE: 7 16:41:59 -2898.967381* 0.0161 FIRE: 8 16:41:59 -2898.968514* 0.0178 FIRE: 9 16:41:59 -2898.969249* 0.0167 FIRE: 10 16:41:59 -2898.969587* 0.0142 FIRE: 11 16:41:59 -2898.969637* 0.0138 FIRE: 12 16:41:59 -2898.969734* 0.0131 FIRE: 13 16:41:59 -2898.969868* 0.0121 FIRE: 14 16:41:59 -2898.970032* 0.0108 FIRE: 15 16:41:59 -2898.970211* 0.0092 FIRE: 16 16:41:59 -2898.970394* 0.0074 FIRE: 17 16:41:59 -2898.970569* 0.0055 FIRE: 18 16:41:59 -2898.970741* 0.0037 FIRE: 19 16:41:59 -2898.970893* 0.0039 FIRE: 20 16:41:59 -2898.971011* 0.0041 FIRE: 21 16:41:59 -2898.971089* 0.0040 FIRE: 22 16:41:59 -2898.971135* 0.0056 FIRE: 23 16:41:59 -2898.971169* 0.0065 FIRE: 24 16:41:59 -2898.971211* 0.0069 FIRE: 25 16:41:59 -2898.971273* 0.0071 FIRE: 26 16:41:59 -2898.971351* 0.0062 FIRE: 27 16:41:59 -2898.971423* 0.0041 FIRE: 28 16:41:59 -2898.971458* 0.0033 FIRE: 29 16:41:59 -2898.971464* 0.0031 FIRE: 30 16:41:59 -2898.971476* 0.0029 FIRE: 31 16:41:59 -2898.971491* 0.0025 FIRE: 32 16:41:59 -2898.971507* 0.0021 FIRE: 33 16:41:59 -2898.971523* 0.0016 FIRE: 34 16:41:59 -2898.971536* 0.0010 FIRE: 35 16:41:59 -2898.971545* 0.0007 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707673 Iterations: 281 Function evaluations: 540 Current VFE: 0.7076733501307899 Energy of Supercell: -2903.040024704176 Unrelaxed Cell Volume: 14348.901108199352 Current Relaxed Cell Volume: 14342.052523191125 Current Relaxation Volume: 6.848585008227019 Current Cell: [[2.42961305e+01 0.00000000e+00 0.00000000e+00] [3.60312330e-05 2.42961295e+01 0.00000000e+00] [4.35540507e-05 4.20996055e-05 2.42961301e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:04 -2898.972351* 0.0013 FIRE: 1 16:42:04 -2898.972352* 0.0012 FIRE: 2 16:42:04 -2898.972354* 0.0011 FIRE: 3 16:42:04 -2898.972357* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707668 Iterations: 268 Function evaluations: 512 Current VFE: 0.7076679168785631 Energy of Supercell: -2903.040024704176 Unrelaxed Cell Volume: 14348.901108199352 Current Relaxed Cell Volume: 14342.049660244254 Current Relaxation Volume: 6.851447955097683 Current Cell: [[ 2.42961277e+01 0.00000000e+00 0.00000000e+00] [ 1.26902960e-06 2.42961284e+01 0.00000000e+00] [ 1.40663785e-06 -8.04163395e-07 2.42961291e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:10 -2898.972357* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707668 Iterations: 107 Function evaluations: 272 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:12 -2898.972357* 0.0009 FIRE: 1 16:42:12 -2898.972357* 0.0008 FIRE: 2 16:42:12 -2898.972359* 0.0007 FIRE: 3 16:42:12 -2898.972360* 0.0006 FIRE: 4 16:42:12 -2898.972363* 0.0005 FIRE: 5 16:42:12 -2898.972365* 0.0005 FIRE: 6 16:42:12 -2898.972367* 0.0005 FIRE: 7 16:42:12 -2898.972369* 0.0004 FIRE: 8 16:42:12 -2898.972371* 0.0003 FIRE: 9 16:42:12 -2898.972372* 0.0004 FIRE: 10 16:42:12 -2898.972374* 0.0004 FIRE: 11 16:42:12 -2898.972374* 0.0004 FIRE: 12 16:42:12 -2898.972374* 0.0004 FIRE: 13 16:42:12 -2898.972374* 0.0004 FIRE: 14 16:42:13 -2898.972374* 0.0003 FIRE: 15 16:42:13 -2898.972374* 0.0003 FIRE: 16 16:42:13 -2898.972374* 0.0003 FIRE: 17 16:42:13 -2898.972374* 0.0002 FIRE: 18 16:42:13 -2898.972374* 0.0002 FIRE: 19 16:42:13 -2898.972374* 0.0002 FIRE: 20 16:42:13 -2898.972375* 0.0001 Optimization terminated successfully. Current function value: 0.707650 Iterations: 183 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7076501439719323 Vacancy Formation Energy (unrelaxed): 0.7262531369342469 Unrelaxed Cell Volume: 14348.901108199352 Relaxed Cell Volume: 14342.049660244254 Relaxation Volume: 6.851447955097683 Relaxed Cell Vector: [24.296125241176416, 1.3078288352755048e-06, 24.296123493790653, 1.3928829993641362e-06, -8.270848703703161e-07, 24.296125313611142] Unrelaxed Cell Vector: [24.29999667406083, 0.0, 24.29999667406083, 0.0, 0.0, 24.29999667406083] Relaxed Cell: [[ 2.42961252e+01 0.00000000e+00 0.00000000e+00] [ 1.30782884e-06 2.42961235e+01 0.00000000e+00] [ 1.39288300e-06 -8.27084870e-07 2.42961253e+01]] Unrelaxed Cell: [[24.29999667 0. 0. ] [ 0. 24.29999667 0. ] [ 0. 0. 24.29999667]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7262531369341332, 0.7262531369315184, 0.7262531369342469] Formation Energy By Size: [0.7069185382669048, 0.7074184047366998, 0.7076501439719323] Relaxation Volume By Size: [6.854649266024353, 6.85447940292579, 6.851447955097683] [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: [0.72625314 0.72625314] Fitting Results: (array([7.26253137e-01, 3.42928782e-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: [0.70691854 0.7074184 ] Fitting Results: (array([ 0.70794285, -0.06555626]), 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: [6.85464927 6.8544794 ] Fitting Results: (array([6.85430119, 0.02227713]), 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: [0.72625314 0.72625314] Fitting Results: (array([ 7.26253137e-01, -8.09556925e-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: [0.7074184 0.70765014] Fitting Results: (array([ 0.70796847, -0.0687578 ]), 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: [6.8544794 6.85144796] Fitting Results: (array([6.84728388, 0.89944056]), 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: [0.72625314 0.72625314 0.72625314] Fitting Results: (array([7.26253137e-01, 4.98472111e-11]), array([4.60712035e-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: [0.70691854 0.7074184 0.70765014] Fitting Results: (array([ 0.70795412, -0.0663704 ]), array([3.55540528e-11]), 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: [6.85464927 6.8544794 6.85144796] Fitting Results: (array([6.8512149 , 0.24533798]), array([2.66890537e-06]), 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: [0.72625314 0.72625314 0.72625314] Fitting Results: (array([ 7.26253137e-01, -5.80787075e-09, 2.03359389e-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: [0.70691854 0.7074184 0.70765014] Fitting Results: (array([ 0.70798916, -0.08264305, 0.05649292]), 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: [6.85464927 6.8544794 6.85144796] Fitting Results: (array([ 6.84161427, 4.70375067, -15.47804261]), 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: [0.72625314 0.72625314 0.72625314] Fitting Results: (array([ 7.26253137e-01, -3.04188801e-09, 3.93094958e-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: [0.70691854 0.7074184 0.70765014] Fitting Results: (array([ 0.70798313, -0.07495919, 0.10920116]), 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: [6.85464927 6.8544794 6.85144796] Fitting Results: (array([ 6.84326543, 2.59851232, -29.91915213]), 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: [0.72625314 0.72625314 0.72625314] Fitting Results: (array([ 7.26253137e-01, -2.13331087e-09, 1.04813892e-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: [0.70691854 0.7074184 0.70765014] Fitting Results: (array([ 0.70797925, -0.07243518, 0.29117134]), 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: [6.85464927 6.8544794 6.85144796] Fitting Results: (array([ 6.84432922, 1.90697819, -79.77570624]), 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: [[0.7262531369287745, 0.726253136937995], [0.7262531369328298], [0.726253136945444], [0.7262531369432748], [0.7262531369418765]] Formation Energy Fits By Size: [[0.7079428548033695, 0.7079684670972519], [0.7079541193723382], [0.7079891604737654], [0.7079831339196924], [0.707979251220991]] Relaxation Volume Fits By Size: [[6.854301185904342, 6.8472838784107255], [6.851214896773044], [6.8416142657337575], [6.843265433069807], [6.844329222623932]] [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" 0.726253136937995 "source-unit" "eV" "source-std-uncert-value" 1.777290663085452e-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" 4.0499994456768045 "source-unit" "angstrom" } "host-b" { "source-value" 4.0499994456768045 "source-unit" "angstrom" } "host-c" { "source-value" 4.0499994456768045 "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" 3.3600000285926486 "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" 4.0499994456768045 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0499994456768045 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0499994456768045 "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" 0.7079684670972519 "source-unit" "eV" "source-std-uncert-value" 2.727805054684667e-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" 4.0499994456768045 "source-unit" "angstrom" } "host-b" { "source-value" 4.0499994456768045 "source-unit" "angstrom" } "host-c" { "source-value" 4.0499994456768045 "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" 3.3600000285926486 "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" 4.0499994456768045 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0499994456768045 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0499994456768045 "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" 6.8472838784107255 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008680779142720016 } "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" 4.0499994456768045 "source-unit" "angstrom" } "host-b" { "source-value" 4.0499994456768045 "source-unit" "angstrom" } "host-c" { "source-value" 4.0499994456768045 "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" ] } } ]