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_SongMendelev_2021_AlSm__MO_722733117926_000 [4.044527357816695] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.17810943 0. 0. ] [ 0. 16.17810943 0. ] [ 0. 0. 16.17810943]] Unrelaxed Cell Vector: [16.17810943126678, 0.0, 16.17810943126678, 0.0, 0.0, 16.17810943126678] Unrelaxed Cell Energy: -847.8306185879354 Energy of Unrelaxed Cell With Vacancy: -847.8306185879354 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:37 -843.967857* 0.2765 FIRE: 1 16:41:37 -843.977455* 0.2635 FIRE: 2 16:41:37 -843.994827* 0.2380 FIRE: 3 16:41:37 -844.016670* 0.2008 FIRE: 4 16:41:37 -844.038839* 0.1532 FIRE: 5 16:41:37 -844.057148* 0.0968 FIRE: 6 16:41:37 -844.068290* 0.0444 FIRE: 7 16:41:37 -844.071025* 0.0419 FIRE: 8 16:41:37 -844.071172* 0.0414 FIRE: 9 16:41:37 -844.071457* 0.0404 FIRE: 10 16:41:37 -844.071864* 0.0389 FIRE: 11 16:41:37 -844.072369* 0.0370 FIRE: 12 16:41:37 -844.072944* 0.0347 FIRE: 13 16:41:37 -844.073558* 0.0319 FIRE: 14 16:41:37 -844.074178* 0.0288 FIRE: 15 16:41:37 -844.074833* 0.0251 FIRE: 16 16:41:37 -844.075476* 0.0206 FIRE: 17 16:41:37 -844.076049* 0.0154 FIRE: 18 16:41:37 -844.076489* 0.0096 FIRE: 19 16:41:37 -844.076766* 0.0137 FIRE: 20 16:41:37 -844.076901* 0.0173 FIRE: 21 16:41:37 -844.076965* 0.0187 FIRE: 22 16:41:37 -844.076986* 0.0184 FIRE: 23 16:41:37 -844.077027* 0.0178 FIRE: 24 16:41:37 -844.077086* 0.0169 FIRE: 25 16:41:37 -844.077158* 0.0157 FIRE: 26 16:41:37 -844.077239* 0.0143 FIRE: 27 16:41:37 -844.077324* 0.0126 FIRE: 28 16:41:37 -844.077407* 0.0108 FIRE: 29 16:41:37 -844.077492* 0.0085 FIRE: 30 16:41:37 -844.077570* 0.0059 FIRE: 31 16:41:37 -844.077631* 0.0028 FIRE: 32 16:41:37 -844.077664* 0.0019 FIRE: 33 16:41:37 -844.077668* 0.0035 FIRE: 34 16:41:37 -844.077669* 0.0035 FIRE: 35 16:41:37 -844.077671* 0.0034 FIRE: 36 16:41:37 -844.077674* 0.0033 FIRE: 37 16:41:37 -844.077678* 0.0031 FIRE: 38 16:41:37 -844.077683* 0.0029 FIRE: 39 16:41:37 -844.077689* 0.0027 FIRE: 40 16:41:37 -844.077695* 0.0025 FIRE: 41 16:41:37 -844.077702* 0.0023 FIRE: 42 16:41:37 -844.077709* 0.0020 FIRE: 43 16:41:37 -844.077717* 0.0017 FIRE: 44 16:41:37 -844.077725* 0.0013 FIRE: 45 16:41:37 -844.077733* 0.0011 FIRE: 46 16:41:37 -844.077740* 0.0010 FIRE: 47 16:41:37 -844.077747* 0.0012 FIRE: 48 16:41:37 -844.077752* 0.0017 FIRE: 49 16:41:37 -844.077757* 0.0020 FIRE: 50 16:41:37 -844.077763* 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: 0.438725 Iterations: 289 Function evaluations: 562 Current VFE: 0.43872456035671803 Energy of Supercell: -847.8306185879354 Unrelaxed Cell Volume: 4234.316395909237 Current Relaxed Cell Volume: 4228.171493530339 Current Relaxation Volume: 6.144902378898223 Current Cell: [[1.61702800e+01 0.00000000e+00 0.00000000e+00] [5.81749849e-05 1.61702795e+01 0.00000000e+00] [2.43952370e-06 7.59311814e-05 1.61702795e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:41 -844.080056* 0.0020 FIRE: 1 16:41:41 -844.080057* 0.0019 FIRE: 2 16:41:41 -844.080060* 0.0017 FIRE: 3 16:41:41 -844.080064* 0.0014 FIRE: 4 16:41:41 -844.080067* 0.0011 FIRE: 5 16:41:41 -844.080069* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.438711 Iterations: 246 Function evaluations: 487 Current VFE: 0.4387107605698475 Energy of Supercell: -847.8306185879354 Unrelaxed Cell Volume: 4234.316395909237 Current Relaxed Cell Volume: 4228.154633181415 Current Relaxation Volume: 6.161762727821952 Current Cell: [[ 1.61702579e+01 0.00000000e+00 0.00000000e+00] [-6.89374727e-07 1.61702586e+01 0.00000000e+00] [ 5.29021098e-06 -1.04256644e-06 1.61702580e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:44 -844.080069* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.438711 Iterations: 108 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:46 -844.080069* 0.0007 FIRE: 1 16:41:46 -844.080070* 0.0007 FIRE: 2 16:41:46 -844.080070* 0.0006 FIRE: 3 16:41:46 -844.080070* 0.0005 FIRE: 4 16:41:46 -844.080071* 0.0004 FIRE: 5 16:41:46 -844.080071* 0.0003 FIRE: 6 16:41:46 -844.080071* 0.0002 FIRE: 7 16:41:46 -844.080072* 0.0001 FIRE: 8 16:41:46 -844.080072* 0.0001 FIRE: 9 16:41:46 -844.080072* 0.0001 FIRE: 10 16:41:46 -844.080072* 0.0001 FIRE: 11 16:41:46 -844.080072* 0.0001 FIRE: 12 16:41:46 -844.080072* 0.0001 FIRE: 13 16:41:46 -844.080072* 0.0001 FIRE: 14 16:41:46 -844.080072* 0.0001 FIRE: 15 16:41:46 -844.080072* 0.0001 FIRE: 16 16:41:46 -844.080072* 0.0000 FIRE: 17 16:41:46 -844.080072* 0.0000 FIRE: 18 16:41:46 -844.080072* 0.0000 FIRE: 19 16:41:46 -844.080072* 0.0000 FIRE: 20 16:41:46 -844.080072* 0.0000 Optimization terminated successfully. Current function value: 0.438709 Iterations: 188 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.43870856620924314 Vacancy Formation Energy (unrelaxed): 0.5509231499123644 Unrelaxed Cell Volume: 4234.316395909237 Relaxed Cell Volume: 4228.154633181415 Relaxation Volume: 6.161762727821952 Relaxed Cell Vector: [16.170241465902237, -6.946117581624357e-07, 16.1702414239336, 5.404506083526021e-06, -1.0597933832428615e-06, 16.170241199761627] Unrelaxed Cell Vector: [16.17810943126678, 0.0, 16.17810943126678, 0.0, 0.0, 16.17810943126678] Relaxed Cell: [[ 1.61702415e+01 0.00000000e+00 0.00000000e+00] [-6.94611758e-07 1.61702414e+01 0.00000000e+00] [ 5.40450608e-06 -1.05979338e-06 1.61702412e+01]] Unrelaxed Cell: [[16.17810943 0. 0. ] [ 0. 16.17810943 0. ] [ 0. 0. 16.17810943]] Supercell Size: 5 Unrelaxed Cell: [[20.22263679 0. 0. ] [ 0. 20.22263679 0. ] [ 0. 0. 20.22263679]] Unrelaxed Cell Vector: [20.222636789083474, 0.0, 20.222636789083474, 0.0, 0.0, 20.222636789083474] Unrelaxed Cell Energy: -1655.9191769294066 Energy of Unrelaxed Cell With Vacancy: -1655.9191769294066 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:48 -1652.056415* 0.2765 FIRE: 1 16:41:48 -1652.066014* 0.2635 FIRE: 2 16:41:48 -1652.083386* 0.2380 FIRE: 3 16:41:48 -1652.105231* 0.2008 FIRE: 4 16:41:48 -1652.127405* 0.1532 FIRE: 5 16:41:49 -1652.145725* 0.0968 FIRE: 6 16:41:49 -1652.156891* 0.0445 FIRE: 7 16:41:49 -1652.159671* 0.0419 FIRE: 8 16:41:49 -1652.159820* 0.0415 FIRE: 9 16:41:49 -1652.160109* 0.0405 FIRE: 10 16:41:49 -1652.160522* 0.0390 FIRE: 11 16:41:49 -1652.161035* 0.0371 FIRE: 12 16:41:49 -1652.161621* 0.0348 FIRE: 13 16:41:49 -1652.162247* 0.0320 FIRE: 14 16:41:49 -1652.162881* 0.0290 FIRE: 15 16:41:49 -1652.163554* 0.0252 FIRE: 16 16:41:49 -1652.164222* 0.0208 FIRE: 17 16:41:49 -1652.164825* 0.0157 FIRE: 18 16:41:49 -1652.165307* 0.0099 FIRE: 19 16:41:49 -1652.165634* 0.0138 FIRE: 20 16:41:49 -1652.165831* 0.0175 FIRE: 21 16:41:49 -1652.165965* 0.0189 FIRE: 22 16:41:49 -1652.166105* 0.0176 FIRE: 23 16:41:49 -1652.166275* 0.0133 FIRE: 24 16:41:49 -1652.166417* 0.0117 FIRE: 25 16:41:49 -1652.166419* 0.0099 FIRE: 26 16:41:49 -1652.166439* 0.0097 FIRE: 27 16:41:49 -1652.166479* 0.0095 FIRE: 28 16:41:49 -1652.166534* 0.0091 FIRE: 29 16:41:49 -1652.166602* 0.0085 FIRE: 30 16:41:49 -1652.166676* 0.0079 FIRE: 31 16:41:49 -1652.166754* 0.0071 FIRE: 32 16:41:49 -1652.166828* 0.0062 FIRE: 33 16:41:49 -1652.166903* 0.0051 FIRE: 34 16:41:49 -1652.166969* 0.0038 FIRE: 35 16:41:49 -1652.167020* 0.0022 FIRE: 36 16:41:49 -1652.167047* 0.0011 FIRE: 37 16:41:49 -1652.167045* 0.0016 FIRE: 38 16:41:49 -1652.167046* 0.0015 FIRE: 39 16:41:49 -1652.167047* 0.0015 FIRE: 40 16:41:49 -1652.167049* 0.0015 FIRE: 41 16:41:49 -1652.167051* 0.0014 FIRE: 42 16:41:49 -1652.167054* 0.0013 FIRE: 43 16:41:49 -1652.167056* 0.0012 FIRE: 44 16:41:49 -1652.167059* 0.0011 FIRE: 45 16:41:49 -1652.167061* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.439105 Iterations: 234 Function evaluations: 473 Current VFE: 0.4391054563366197 Energy of Supercell: -1655.9191769294066 Unrelaxed Cell Volume: 8270.149210760235 Current Relaxed Cell Volume: 8263.960522654363 Current Relaxation Volume: 6.188688105872643 Current Cell: [[ 2.02175899e+01 0.00000000e+00 0.00000000e+00] [ 3.70655012e-05 2.02175922e+01 0.00000000e+00] [-1.82080690e-05 5.68163588e-05 2.02175916e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:54 -1652.168233* 0.0017 FIRE: 1 16:41:54 -1652.168234* 0.0016 FIRE: 2 16:41:54 -1652.168235* 0.0015 FIRE: 3 16:41:54 -1652.168236* 0.0012 FIRE: 4 16:41:54 -1652.168237* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.439101 Iterations: 241 Function evaluations: 474 Current VFE: 0.43910120586065204 Energy of Supercell: -1655.9191769294066 Unrelaxed Cell Volume: 8270.149210760235 Current Relaxed Cell Volume: 8263.955241496402 Current Relaxation Volume: 6.193969263833424 Current Cell: [[ 2.02175867e+01 0.00000000e+00 0.00000000e+00] [-4.79733467e-06 2.02175859e+01 0.00000000e+00] [-1.30917408e-05 -1.61465480e-06 2.02175882e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:00 -1652.168237* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.439101 Iterations: 123 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:03 -1652.168237* 0.0009 FIRE: 1 16:42:03 -1652.168238* 0.0009 FIRE: 2 16:42:03 -1652.168238* 0.0008 FIRE: 3 16:42:03 -1652.168238* 0.0007 FIRE: 4 16:42:03 -1652.168239* 0.0005 FIRE: 5 16:42:03 -1652.168239* 0.0004 FIRE: 6 16:42:03 -1652.168239* 0.0002 FIRE: 7 16:42:03 -1652.168240* 0.0001 FIRE: 8 16:42:03 -1652.168240* 0.0002 FIRE: 9 16:42:03 -1652.168240* 0.0002 FIRE: 10 16:42:03 -1652.168240* 0.0002 FIRE: 11 16:42:03 -1652.168240* 0.0002 FIRE: 12 16:42:03 -1652.168240* 0.0001 FIRE: 13 16:42:03 -1652.168240* 0.0001 FIRE: 14 16:42:03 -1652.168240* 0.0001 FIRE: 15 16:42:03 -1652.168240* 0.0001 FIRE: 16 16:42:03 -1652.168240* 0.0001 FIRE: 17 16:42:03 -1652.168240* 0.0000 FIRE: 18 16:42:03 -1652.168240* 0.0000 FIRE: 19 16:42:03 -1652.168240* 0.0000 FIRE: 20 16:42:03 -1652.168240* 0.0001 Optimization terminated successfully. Current function value: 0.439099 Iterations: 175 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.43909874503151514 Vacancy Formation Energy (unrelaxed): 0.5509231499083853 Unrelaxed Cell Volume: 8270.149210760235 Relaxed Cell Volume: 8263.955241496402 Relaxation Volume: 6.193969263833424 Relaxed Cell Vector: [20.217581470455066, -4.8471244493586225e-06, 20.217581804903435, -1.2646943093950238e-05, -1.6628465279182567e-06, 20.217581663844236] Unrelaxed Cell Vector: [20.222636789083474, 0.0, 20.222636789083474, 0.0, 0.0, 20.222636789083474] Relaxed Cell: [[ 2.02175815e+01 0.00000000e+00 0.00000000e+00] [-4.84712445e-06 2.02175818e+01 0.00000000e+00] [-1.26469431e-05 -1.66284653e-06 2.02175817e+01]] Unrelaxed Cell: [[20.22263679 0. 0. ] [ 0. 20.22263679 0. ] [ 0. 0. 20.22263679]] Supercell Size: 6 Unrelaxed Cell: [[24.26716415 0. 0. ] [ 0. 24.26716415 0. ] [ 0. 0. 24.26716415]] Unrelaxed Cell Vector: [24.26716414690017, 0.0, 24.26716414690017, 0.0, 0.0, 24.26716414690017] Unrelaxed Cell Energy: -2861.4283377319603 Energy of Unrelaxed Cell With Vacancy: -2861.4283377319603 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:08 -2857.565576* 0.2765 FIRE: 1 16:42:08 -2857.575174* 0.2635 FIRE: 2 16:42:08 -2857.592546* 0.2380 FIRE: 3 16:42:08 -2857.614392* 0.2008 FIRE: 4 16:42:08 -2857.636566* 0.1532 FIRE: 5 16:42:08 -2857.654886* 0.0968 FIRE: 6 16:42:08 -2857.666053* 0.0445 FIRE: 7 16:42:08 -2857.668837* 0.0420 FIRE: 8 16:42:08 -2857.668986* 0.0415 FIRE: 9 16:42:08 -2857.669275* 0.0405 FIRE: 10 16:42:08 -2857.669689* 0.0390 FIRE: 11 16:42:08 -2857.670203* 0.0371 FIRE: 12 16:42:08 -2857.670790* 0.0348 FIRE: 13 16:42:08 -2857.671417* 0.0321 FIRE: 14 16:42:08 -2857.672054* 0.0290 FIRE: 15 16:42:08 -2857.672730* 0.0253 FIRE: 16 16:42:08 -2857.673401* 0.0208 FIRE: 17 16:42:08 -2857.674010* 0.0157 FIRE: 18 16:42:08 -2857.674500* 0.0100 FIRE: 19 16:42:08 -2857.674840* 0.0138 FIRE: 20 16:42:08 -2857.675053* 0.0175 FIRE: 21 16:42:08 -2857.675210* 0.0190 FIRE: 22 16:42:08 -2857.675381* 0.0177 FIRE: 23 16:42:08 -2857.675590* 0.0134 FIRE: 24 16:42:08 -2857.675779* 0.0116 FIRE: 25 16:42:08 -2857.675831* 0.0097 FIRE: 26 16:42:08 -2857.675852* 0.0096 FIRE: 27 16:42:08 -2857.675891* 0.0093 FIRE: 28 16:42:08 -2857.675947* 0.0089 FIRE: 29 16:42:08 -2857.676015* 0.0084 FIRE: 30 16:42:08 -2857.676090* 0.0077 FIRE: 31 16:42:08 -2857.676168* 0.0069 FIRE: 32 16:42:08 -2857.676244* 0.0061 FIRE: 33 16:42:08 -2857.676320* 0.0049 FIRE: 34 16:42:08 -2857.676389* 0.0036 FIRE: 35 16:42:08 -2857.676444* 0.0020 FIRE: 36 16:42:09 -2857.676477* 0.0011 FIRE: 37 16:42:09 -2857.676485* 0.0016 FIRE: 38 16:42:09 -2857.676486* 0.0016 FIRE: 39 16:42:09 -2857.676487* 0.0016 FIRE: 40 16:42:09 -2857.676490* 0.0015 FIRE: 41 16:42:09 -2857.676493* 0.0015 FIRE: 42 16:42:09 -2857.676497* 0.0014 FIRE: 43 16:42:09 -2857.676500* 0.0013 FIRE: 44 16:42:09 -2857.676504* 0.0012 FIRE: 45 16:42:09 -2857.676509* 0.0010 FIRE: 46 16:42:09 -2857.676513* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.439306 Iterations: 171 Function evaluations: 387 Current VFE: 0.43930618394551857 Energy of Supercell: -2861.4283377319603 Unrelaxed Cell Volume: 14290.817836193673 Current Relaxed Cell Volume: 14284.598454897885 Current Relaxation Volume: 6.21938129578848 Current Cell: [[ 2.42636408e+01 0.00000000e+00 0.00000000e+00] [ 1.15653620e-04 2.42636444e+01 0.00000000e+00] [ 3.45390210e-05 -4.61414386e-05 2.42636446e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:15 -2857.677193* 0.0010 FIRE: 1 16:42:15 -2857.677194* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.439305 Iterations: 288 Function evaluations: 553 Current VFE: 0.4393054707761621 Energy of Supercell: -2861.4283377319603 Unrelaxed Cell Volume: 14290.817836193673 Current Relaxed Cell Volume: 14284.598056893929 Current Relaxation Volume: 6.219779299744914 Current Cell: [[2.42636444e+01 0.00000000e+00 0.00000000e+00] [1.01458007e-06 2.42636432e+01 0.00000000e+00] [2.98695320e-06 1.51135902e-06 2.42636415e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:25 -2857.677194* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.439305 Iterations: 113 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:30 -2857.677194* 0.0010 FIRE: 1 16:42:30 -2857.677195* 0.0009 FIRE: 2 16:42:30 -2857.677196* 0.0008 FIRE: 3 16:42:30 -2857.677197* 0.0007 FIRE: 4 16:42:30 -2857.677199* 0.0005 FIRE: 5 16:42:30 -2857.677202* 0.0004 FIRE: 6 16:42:30 -2857.677204* 0.0003 FIRE: 7 16:42:30 -2857.677206* 0.0003 FIRE: 8 16:42:30 -2857.677208* 0.0003 FIRE: 9 16:42:30 -2857.677211* 0.0004 FIRE: 10 16:42:30 -2857.677213* 0.0004 FIRE: 11 16:42:30 -2857.677215* 0.0004 FIRE: 12 16:42:30 -2857.677217* 0.0003 FIRE: 13 16:42:30 -2857.677218* 0.0002 FIRE: 14 16:42:30 -2857.677218* 0.0002 FIRE: 15 16:42:30 -2857.677218* 0.0002 FIRE: 16 16:42:30 -2857.677218* 0.0002 FIRE: 17 16:42:30 -2857.677218* 0.0001 FIRE: 18 16:42:30 -2857.677218* 0.0001 FIRE: 19 16:42:30 -2857.677218* 0.0001 FIRE: 20 16:42:30 -2857.677218* 0.0001 Optimization terminated successfully. Current function value: 0.439281 Iterations: 181 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.4392810413596635 Vacancy Formation Energy (unrelaxed): 0.5509231498804184 Unrelaxed Cell Volume: 14290.817836193673 Relaxed Cell Volume: 14284.598056893929 Relaxation Volume: 6.219779299744914 Relaxed Cell Vector: [24.263649119409262, 1.065261433714995e-06, 24.26364633089165, 2.946041034528682e-06, 1.5113395621468581e-06, 24.263645204434514] Unrelaxed Cell Vector: [24.26716414690017, 0.0, 24.26716414690017, 0.0, 0.0, 24.26716414690017] Relaxed Cell: [[2.42636491e+01 0.00000000e+00 0.00000000e+00] [1.06526143e-06 2.42636463e+01 0.00000000e+00] [2.94604103e-06 1.51133956e-06 2.42636452e+01]] Unrelaxed Cell: [[24.26716415 0. 0. ] [ 0. 24.26716415 0. ] [ 0. 0. 24.26716415]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.5509231499123644, 0.5509231499083853, 0.5509231498804184] Formation Energy By Size: [0.43870856620924314, 0.43909874503151514, 0.4392810413596635] Relaxation Volume By Size: [6.161762727821952, 6.193969263833424, 6.219779299744914] [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: [0.55092315 0.55092315] Fitting Results: (array([5.50923150e-01, 5.21847253e-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: [0.43870857 0.43909875] Fitting Results: (array([ 0.43950811, -0.05117099]), 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: [6.16176273 6.19396926] Fitting Results: (array([ 6.22775973, -4.223808 ]), 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: [0.55092315 0.55092315] Fitting Results: (array([5.50923150e-01, 8.29788861e-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: [0.43909875 0.43928104] Fitting Results: (array([ 0.43953145, -0.05408792]), 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: [6.19396926 6.2197793 ] Fitting Results: (array([ 6.25523265, -7.65792274]), 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: [0.55092315 0.55092315 0.55092315] Fitting Results: (array([5.50923150e-01, 2.49928083e-09]), array([2.09743783e-22]), 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: [0.43870857 0.43909875 0.43928104] Fitting Results: (array([ 0.43951838, -0.05191276]), array([2.9513702e-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: [6.16176273 6.19396926 6.2197793 ] Fitting Results: (array([ 6.23984262, -5.09709629]), array([4.09073869e-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: [0.55092315 0.55092315 0.55092315] Fitting Results: (array([ 5.50923150e-01, 4.20230384e-08, -1.37212602e-07]), 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: [0.43870857 0.43909875 0.43928104] Fitting Results: (array([ 0.4395503 , -0.06673881, 0.05147084]), 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: [6.16176273 6.19396926 6.2197793 ] Fitting Results: (array([ 6.27742931, -22.55188306, 60.59688772]), 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: [0.55092315 0.55092315 0.55092315] Fitting Results: (array([ 5.50923150e-01, 2.33601339e-08, -2.65232808e-07]), 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: [0.43870857 0.43909875 0.43928104] Fitting Results: (array([ 0.43954481, -0.05973803, 0.09949346]), 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: [6.16176273 6.19396926 6.2197793 ] Fitting Results: (array([ 6.27096495, -14.30982718, 117.1341589 ]), 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: [0.55092315 0.55092315 0.55092315] Fitting Results: (array([ 5.50923150e-01, 1.72296949e-08, -7.07210367e-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: [0.43870857 0.43909875 0.43928104] Fitting Results: (array([ 0.43954127, -0.0574384 , 0.26528697]), 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: [6.16176273 6.19396926 6.2197793 ] Fitting Results: (array([ 6.26680019, -11.60245538, 312.32369859]), 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: [[0.5509231499042102, 0.5509231498420022], [0.5509231498768505], [0.5509231497917414], [0.5509231498063789], [0.5509231498158091]] Formation Energy Fits By Size: [[0.43950811297619363, 0.4395314484038236], [0.43951837615430495], [0.43955030219303387], [0.43954481138392953], [0.43954127384703556]] Relaxation Volume Fits By Size: [[6.227759727845457, 6.255232645777183], [6.239842619765877], [6.277429307947184], [6.270964950391807], [6.266800190169485]] [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" 0.5509231498420022 "source-unit" "eV" "source-std-uncert-value" 2.4429416498657563e-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" 4.044527357816695 "source-unit" "angstrom" } "host-b" { "source-value" 4.044527357816695 "source-unit" "angstrom" } "host-c" { "source-value" 4.044527357816695 "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" 3.3118383538599696 "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" 4.044527357816695 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044527357816695 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044527357816695 "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" 0.4395314484038236 "source-unit" "eV" "source-std-uncert-value" 3.085873876308846e-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" 4.044527357816695 "source-unit" "angstrom" } "host-b" { "source-value" 4.044527357816695 "source-unit" "angstrom" } "host-c" { "source-value" 4.044527357816695 "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" 3.3118383538599696 "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" 4.044527357816695 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044527357816695 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044527357816695 "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" 6.255232645777183 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02320998913286883 } "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" 4.044527357816695 "source-unit" "angstrom" } "host-b" { "source-value" 4.044527357816695 "source-unit" "angstrom" } "host-c" { "source-value" 4.044527357816695 "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" ] } } ]