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: Ru hcp EAM_Dynamo_FortiniMendelevBuldyrev_2008_Ru__MO_114077951467_005 [2.7045502824695733, 4.2877064347860845] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.52275141 0. 0. ] [-6.76137571 11.71104625 0. ] [ 0. 0. 21.43853217]] Unrelaxed Cell Vector: [13.522751412347866, -6.761375706173933, 11.711046252155148, 0.0, 0.0, 21.438532173930422] Unrelaxed Cell Energy: -1716.1344309390222 Energy of Unrelaxed Cell With Vacancy: -1716.1344309390222 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:46 -1707.052397* 0.3253 FIRE: 1 16:36:46 -1707.073653* 0.2537 FIRE: 2 16:36:46 -1707.096940* 0.1493 FIRE: 3 16:36:46 -1707.104260* 0.1189 FIRE: 4 16:36:46 -1707.105058* 0.1120 FIRE: 5 16:36:46 -1707.106445* 0.0986 FIRE: 6 16:36:46 -1707.108063* 0.0802 FIRE: 7 16:36:46 -1707.109527* 0.0576 FIRE: 8 16:36:46 -1707.110548* 0.0330 FIRE: 9 16:36:46 -1707.111075* 0.0259 FIRE: 10 16:36:46 -1707.111304* 0.0351 FIRE: 11 16:36:46 -1707.111522* 0.0428 FIRE: 12 16:36:46 -1707.111926* 0.0422 FIRE: 13 16:36:46 -1707.112523* 0.0438 FIRE: 14 16:36:46 -1707.113043* 0.0377 FIRE: 15 16:36:46 -1707.113119* 0.0254 FIRE: 16 16:36:46 -1707.113155* 0.0247 FIRE: 17 16:36:46 -1707.113223* 0.0233 FIRE: 18 16:36:46 -1707.113314* 0.0214 FIRE: 19 16:36:46 -1707.113416* 0.0197 FIRE: 20 16:36:46 -1707.113518* 0.0178 FIRE: 21 16:36:46 -1707.113611* 0.0155 FIRE: 22 16:36:46 -1707.113688* 0.0130 FIRE: 23 16:36:46 -1707.113752* 0.0100 FIRE: 24 16:36:46 -1707.113798* 0.0080 FIRE: 25 16:36:46 -1707.113821* 0.0071 FIRE: 26 16:36:46 -1707.113818* 0.0070 FIRE: 27 16:36:46 -1707.113819* 0.0069 FIRE: 28 16:36:46 -1707.113822* 0.0067 FIRE: 29 16:36:46 -1707.113825* 0.0064 FIRE: 30 16:36:46 -1707.113829* 0.0060 FIRE: 31 16:36:46 -1707.113833* 0.0055 FIRE: 32 16:36:46 -1707.113838* 0.0050 FIRE: 33 16:36:46 -1707.113842* 0.0044 FIRE: 34 16:36:46 -1707.113846* 0.0037 FIRE: 35 16:36:46 -1707.113850* 0.0028 FIRE: 36 16:36:46 -1707.113853* 0.0019 FIRE: 37 16:36:46 -1707.113854* 0.0020 FIRE: 38 16:36:46 -1707.113855* 0.0021 FIRE: 39 16:36:46 -1707.113856* 0.0017 FIRE: 40 16:36:46 -1707.113856* 0.0017 FIRE: 41 16:36:46 -1707.113856* 0.0016 FIRE: 42 16:36:46 -1707.113856* 0.0015 FIRE: 43 16:36:46 -1707.113857* 0.0014 FIRE: 44 16:36:46 -1707.113857* 0.0013 FIRE: 45 16:36:46 -1707.113858* 0.0011 FIRE: 46 16:36:46 -1707.113858* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.143509 Iterations: 366 Function evaluations: 677 Current VFE: 2.143508648923671 Energy of Supercell: -1716.1344309390222 Unrelaxed Cell Volume: 3395.1253086547363 Current Relaxed Cell Volume: 3402.3102020483684 Current Relaxation Volume: -7.184893393632137 Current Cell: [[ 1.35330809e+01 0.00000000e+00 0.00000000e+00] [-6.76654010e+00 1.17199920e+01 0.00000000e+00] [-1.93538844e-06 5.68892533e-05 2.14511171e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:55 -1707.126385* 0.0083 FIRE: 1 16:36:55 -1707.126406* 0.0061 FIRE: 2 16:36:55 -1707.126431* 0.0026 FIRE: 3 16:36:55 -1707.126441* 0.0029 FIRE: 4 16:36:55 -1707.126442* 0.0027 FIRE: 5 16:36:55 -1707.126444* 0.0023 FIRE: 6 16:36:55 -1707.126447* 0.0019 FIRE: 7 16:36:55 -1707.126449* 0.0014 FIRE: 8 16:36:55 -1707.126452* 0.0012 FIRE: 9 16:36:55 -1707.126454* 0.0013 FIRE: 10 16:36:55 -1707.126456* 0.0015 FIRE: 11 16:36:55 -1707.126458* 0.0016 FIRE: 12 16:36:55 -1707.126461* 0.0016 FIRE: 13 16:36:55 -1707.126464* 0.0012 FIRE: 14 16:36:55 -1707.126466* 0.0006 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.143426 Iterations: 195 Function evaluations: 404 Current VFE: 2.143426488895784 Energy of Supercell: -1716.1344309390222 Unrelaxed Cell Volume: 3395.1253086547363 Current Relaxed Cell Volume: 3402.346995232195 Current Relaxation Volume: -7.221686577458513 Current Cell: [[ 1.35331284e+01 0.00000000e+00 0.00000000e+00] [-6.76656370e+00 1.17200326e+01 0.00000000e+00] [-2.00980463e-06 5.62047312e-05 2.14511995e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:00 -1707.126467* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.143426 Iterations: 200 Function evaluations: 410 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:03 -1707.126467* 0.0007 FIRE: 1 16:37:03 -1707.126467* 0.0006 FIRE: 2 16:37:03 -1707.126467* 0.0004 FIRE: 3 16:37:03 -1707.126468* 0.0004 FIRE: 4 16:37:03 -1707.126468* 0.0004 FIRE: 5 16:37:03 -1707.126469* 0.0004 FIRE: 6 16:37:03 -1707.126469* 0.0003 FIRE: 7 16:37:03 -1707.126469* 0.0002 FIRE: 8 16:37:03 -1707.126469* 0.0002 FIRE: 9 16:37:03 -1707.126469* 0.0002 FIRE: 10 16:37:03 -1707.126469* 0.0002 FIRE: 11 16:37:03 -1707.126469* 0.0001 FIRE: 12 16:37:03 -1707.126469* 0.0001 FIRE: 13 16:37:03 -1707.126469* 0.0001 FIRE: 14 16:37:03 -1707.126469* 0.0001 FIRE: 15 16:37:03 -1707.126469* 0.0001 FIRE: 16 16:37:03 -1707.126469* 0.0001 FIRE: 17 16:37:03 -1707.126469* 0.0001 FIRE: 18 16:37:03 -1707.126469* 0.0001 FIRE: 19 16:37:03 -1707.126469* 0.0001 FIRE: 20 16:37:03 -1707.126469* 0.0001 Optimization terminated successfully. Current function value: 2.143424 Iterations: 269 Function evaluations: 568 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.143423957540108 Vacancy Formation Energy (unrelaxed): 2.2174963612417287 Unrelaxed Cell Volume: 3395.1253086547363 Relaxed Cell Volume: 3402.346995232195 Relaxation Volume: -7.221686577458513 Relaxed Cell Vector: [13.533133617836864, -6.766566824323561, 11.720037912242192, -3.020357850371413e-06, 1.4758404458667423e-06, 21.451214340445105] Unrelaxed Cell Vector: [13.522751412347866, -6.761375706173933, 11.711046252155148, 0.0, 0.0, 21.438532173930422] Relaxed Cell: [[ 1.35331336e+01 0.00000000e+00 0.00000000e+00] [-6.76656682e+00 1.17200379e+01 0.00000000e+00] [-3.02035785e-06 1.47584045e-06 2.14512143e+01]] Unrelaxed Cell: [[13.52275141 0. 0. ] [-6.76137571 11.71104625 0. ] [ 0. 0. 21.43853217]] Supercell Size: 6 Unrelaxed Cell: [[16.22730169 0. 0. ] [-8.11365085 14.0532555 0. ] [ 0. 0. 25.72623861]] Unrelaxed Cell Vector: [16.22730169481744, -8.11365084740872, 14.053255502586179, 0.0, 0.0, 25.726238608716507] Unrelaxed Cell Energy: -2965.4802966618195 Energy of Unrelaxed Cell With Vacancy: -2965.4802966618195 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:08 -2956.398263* 0.3253 FIRE: 1 16:37:08 -2956.419596* 0.2536 FIRE: 2 16:37:08 -2956.443504* 0.1492 FIRE: 3 16:37:08 -2956.452316* 0.1225 FIRE: 4 16:37:08 -2956.453171* 0.1158 FIRE: 5 16:37:08 -2956.454672* 0.1034 FIRE: 6 16:37:08 -2956.456466* 0.0860 FIRE: 7 16:37:08 -2956.458164* 0.0644 FIRE: 8 16:37:08 -2956.459471* 0.0409 FIRE: 9 16:37:08 -2956.460309* 0.0344 FIRE: 10 16:37:08 -2956.460824* 0.0355 FIRE: 11 16:37:08 -2956.461284* 0.0416 FIRE: 12 16:37:08 -2956.461846* 0.0401 FIRE: 13 16:37:08 -2956.462474* 0.0361 FIRE: 14 16:37:08 -2956.462881* 0.0316 FIRE: 15 16:37:08 -2956.462762* 0.0256 FIRE: 16 16:37:08 -2956.462810* 0.0249 FIRE: 17 16:37:08 -2956.462902* 0.0236 FIRE: 18 16:37:08 -2956.463025* 0.0218 FIRE: 19 16:37:08 -2956.463167* 0.0194 FIRE: 20 16:37:08 -2956.463314* 0.0168 FIRE: 21 16:37:08 -2956.463454* 0.0155 FIRE: 22 16:37:08 -2956.463581* 0.0139 FIRE: 23 16:37:08 -2956.463699* 0.0119 FIRE: 24 16:37:08 -2956.463805* 0.0092 FIRE: 25 16:37:08 -2956.463891* 0.0058 FIRE: 26 16:37:08 -2956.463946* 0.0066 FIRE: 27 16:37:08 -2956.463959* 0.0087 FIRE: 28 16:37:08 -2956.463960* 0.0086 FIRE: 29 16:37:08 -2956.463964* 0.0084 FIRE: 30 16:37:08 -2956.463969* 0.0080 FIRE: 31 16:37:08 -2956.463976* 0.0075 FIRE: 32 16:37:08 -2956.463984* 0.0069 FIRE: 33 16:37:08 -2956.463992* 0.0062 FIRE: 34 16:37:08 -2956.464001* 0.0054 FIRE: 35 16:37:08 -2956.464010* 0.0045 FIRE: 36 16:37:09 -2956.464021* 0.0034 FIRE: 37 16:37:09 -2956.464031* 0.0026 FIRE: 38 16:37:09 -2956.464041* 0.0021 FIRE: 39 16:37:09 -2956.464050* 0.0017 FIRE: 40 16:37:09 -2956.464057* 0.0016 FIRE: 41 16:37:09 -2956.464063* 0.0024 FIRE: 42 16:37:09 -2956.464067* 0.0029 FIRE: 43 16:37:09 -2956.464072* 0.0029 FIRE: 44 16:37:09 -2956.464076* 0.0025 FIRE: 45 16:37:09 -2956.464080* 0.0017 FIRE: 46 16:37:09 -2956.464082* 0.0015 FIRE: 47 16:37:09 -2956.464082* 0.0014 FIRE: 48 16:37:09 -2956.464082* 0.0013 FIRE: 49 16:37:09 -2956.464083* 0.0011 FIRE: 50 16:37:09 -2956.464083* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.144446 Iterations: 210 Function evaluations: 433 Current VFE: 2.1444460448037717 Energy of Supercell: -2965.4802966618195 Unrelaxed Cell Volume: 5866.776533355389 Current Relaxed Cell Volume: 5873.72525025652 Current Relaxation Volume: -6.948716901130865 Current Cell: [[ 1.62342804e+01 0.00000000e+00 0.00000000e+00] [-8.11714019e+00 1.40592993e+01 0.00000000e+00] [ 1.13606107e-04 1.59551153e-05 2.57345696e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:16 -2956.471313* 0.0045 FIRE: 1 16:37:16 -2956.471319* 0.0033 FIRE: 2 16:37:16 -2956.471326* 0.0014 FIRE: 3 16:37:16 -2956.471328* 0.0021 FIRE: 4 16:37:16 -2956.471328* 0.0020 FIRE: 5 16:37:16 -2956.471329* 0.0017 FIRE: 6 16:37:16 -2956.471329* 0.0013 FIRE: 7 16:37:16 -2956.471330* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.144429 Iterations: 253 Function evaluations: 491 Current VFE: 2.144429080741702 Energy of Supercell: -2965.4802966618195 Unrelaxed Cell Volume: 5866.776533355389 Current Relaxed Cell Volume: 5873.742761370497 Current Relaxation Volume: -6.966228015107845 Current Cell: [[ 1.62342955e+01 0.00000000e+00 0.00000000e+00] [-8.11714813e+00 1.40593125e+01 0.00000000e+00] [ 1.91455983e-06 2.66966851e-05 2.57345983e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:21 -2956.471330* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.144429 Iterations: 223 Function evaluations: 444 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:27 -2956.471330* 0.0009 FIRE: 1 16:37:27 -2956.471330* 0.0007 FIRE: 2 16:37:27 -2956.471331* 0.0005 FIRE: 3 16:37:27 -2956.471331* 0.0003 FIRE: 4 16:37:27 -2956.471331* 0.0003 FIRE: 5 16:37:27 -2956.471331* 0.0002 FIRE: 6 16:37:27 -2956.471331* 0.0002 FIRE: 7 16:37:27 -2956.471331* 0.0002 FIRE: 8 16:37:27 -2956.471331* 0.0002 FIRE: 9 16:37:27 -2956.471331* 0.0002 FIRE: 10 16:37:27 -2956.471331* 0.0002 FIRE: 11 16:37:27 -2956.471331* 0.0001 FIRE: 12 16:37:27 -2956.471331* 0.0001 FIRE: 13 16:37:27 -2956.471331* 0.0001 FIRE: 14 16:37:27 -2956.471332* 0.0001 FIRE: 15 16:37:27 -2956.471332* 0.0001 FIRE: 16 16:37:27 -2956.471332* 0.0001 FIRE: 17 16:37:27 -2956.471332* 0.0001 FIRE: 18 16:37:27 -2956.471332* 0.0001 FIRE: 19 16:37:27 -2956.471332* 0.0001 FIRE: 20 16:37:27 -2956.471332* 0.0001 Optimization terminated successfully. Current function value: 2.144427 Iterations: 270 Function evaluations: 560 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.14442739141532 Vacancy Formation Energy (unrelaxed): 2.2174963612555985 Unrelaxed Cell Volume: 5866.776533355389 Relaxed Cell Volume: 5873.742761370497 Relaxation Volume: -6.966228015107845 Relaxed Cell Vector: [16.234298878417277, -8.117148903597716, 14.059314744528297, 3.1630619413813674e-06, 1.651920963215479e-06, 25.734604249067043] Unrelaxed Cell Vector: [16.22730169481744, -8.11365084740872, 14.053255502586179, 0.0, 0.0, 25.726238608716507] Relaxed Cell: [[ 1.62342989e+01 0.00000000e+00 0.00000000e+00] [-8.11714890e+00 1.40593147e+01 0.00000000e+00] [ 3.16306194e-06 1.65192096e-06 2.57346042e+01]] Unrelaxed Cell: [[16.22730169 0. 0. ] [-8.11365085 14.0532555 0. ] [ 0. 0. 25.72623861]] Supercell Size: 7 Unrelaxed Cell: [[18.93185198 0. 0. ] [-9.46592599 16.39546475 0. ] [ 0. 0. 30.01394504]] Unrelaxed Cell Vector: [18.931851977287014, -9.465925988643507, 16.395464753017208, 0.0, 0.0, 30.01394504350259] Unrelaxed Cell Energy: -4709.072878496562 Energy of Unrelaxed Cell With Vacancy: -4709.072878496562 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:33 -4699.990844* 0.3253 FIRE: 1 16:37:33 -4700.012179* 0.2536 FIRE: 2 16:37:33 -4700.036116* 0.1492 FIRE: 3 16:37:33 -4700.045133* 0.1226 FIRE: 4 16:37:33 -4700.046027* 0.1159 FIRE: 5 16:37:33 -4700.047602* 0.1037 FIRE: 6 16:37:33 -4700.049506* 0.0864 FIRE: 7 16:37:33 -4700.051346* 0.0650 FIRE: 8 16:37:33 -4700.052827* 0.0419 FIRE: 9 16:37:33 -4700.053868* 0.0365 FIRE: 10 16:37:33 -4700.054603* 0.0390 FIRE: 11 16:37:33 -4700.055311* 0.0415 FIRE: 12 16:37:33 -4700.056131* 0.0400 FIRE: 13 16:37:33 -4700.056986* 0.0319 FIRE: 14 16:37:33 -4700.057519* 0.0268 FIRE: 15 16:37:33 -4700.057358* 0.0241 FIRE: 16 16:37:33 -4700.057403* 0.0235 FIRE: 17 16:37:33 -4700.057486* 0.0223 FIRE: 18 16:37:33 -4700.057597* 0.0204 FIRE: 19 16:37:33 -4700.057723* 0.0181 FIRE: 20 16:37:33 -4700.057850* 0.0153 FIRE: 21 16:37:33 -4700.057970* 0.0123 FIRE: 22 16:37:33 -4700.058076* 0.0114 FIRE: 23 16:37:33 -4700.058177* 0.0103 FIRE: 24 16:37:33 -4700.058273* 0.0086 FIRE: 25 16:37:33 -4700.058363* 0.0062 FIRE: 26 16:37:33 -4700.058443* 0.0060 FIRE: 27 16:37:33 -4700.058498* 0.0082 FIRE: 28 16:37:33 -4700.058520* 0.0094 FIRE: 29 16:37:33 -4700.058523* 0.0093 FIRE: 30 16:37:33 -4700.058529* 0.0089 FIRE: 31 16:37:33 -4700.058538* 0.0085 FIRE: 32 16:37:33 -4700.058549* 0.0079 FIRE: 33 16:37:33 -4700.058562* 0.0072 FIRE: 34 16:37:33 -4700.058576* 0.0063 FIRE: 35 16:37:33 -4700.058589* 0.0054 FIRE: 36 16:37:33 -4700.058604* 0.0043 FIRE: 37 16:37:33 -4700.058619* 0.0030 FIRE: 38 16:37:33 -4700.058635* 0.0022 FIRE: 39 16:37:33 -4700.058649* 0.0019 FIRE: 40 16:37:33 -4700.058663* 0.0020 FIRE: 41 16:37:33 -4700.058674* 0.0026 FIRE: 42 16:37:33 -4700.058685* 0.0034 FIRE: 43 16:37:33 -4700.058696* 0.0037 FIRE: 44 16:37:33 -4700.058709* 0.0033 FIRE: 45 16:37:33 -4700.058723* 0.0022 FIRE: 46 16:37:33 -4700.058732* 0.0013 FIRE: 47 16:37:33 -4700.058734* 0.0014 FIRE: 48 16:37:33 -4700.058734* 0.0014 FIRE: 49 16:37:33 -4700.058735* 0.0012 FIRE: 50 16:37:33 -4700.058735* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.145065 Iterations: 201 Function evaluations: 423 Current VFE: 2.145065496281859 Energy of Supercell: -4709.072878496562 Unrelaxed Cell Volume: 9316.22384694859 Current Relaxed Cell Volume: 9323.05890493773 Current Relaxation Volume: -6.835057989141205 Current Cell: [[ 1.89369209e+01 0.00000000e+00 0.00000000e+00] [-9.46845908e+00 1.63998540e+01 0.00000000e+00] [ 1.24435608e-04 -2.44053995e-05 3.00198889e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:42 -4700.063275* 0.0021 FIRE: 1 16:37:42 -4700.063278* 0.0016 FIRE: 2 16:37:42 -4700.063281* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.145060 Iterations: 232 Function evaluations: 459 Current VFE: 2.1450600260641295 Energy of Supercell: -4709.072878496562 Unrelaxed Cell Volume: 9316.22384694859 Current Relaxed Cell Volume: 9323.06487074635 Current Relaxation Volume: -6.841023797760499 Current Cell: [[ 1.89369255e+01 0.00000000e+00 0.00000000e+00] [-9.46846297e+00 1.63998571e+01 0.00000000e+00] [ 3.11150349e-06 -3.62428939e-05 3.00198952e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:47 -4700.063281* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.145060 Iterations: 196 Function evaluations: 408 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:52 -4700.063281* 0.0009 FIRE: 1 16:37:52 -4700.063281* 0.0008 FIRE: 2 16:37:52 -4700.063282* 0.0006 FIRE: 3 16:37:52 -4700.063283* 0.0005 FIRE: 4 16:37:52 -4700.063284* 0.0004 FIRE: 5 16:37:52 -4700.063284* 0.0003 FIRE: 6 16:37:52 -4700.063284* 0.0003 FIRE: 7 16:37:52 -4700.063284* 0.0003 FIRE: 8 16:37:52 -4700.063284* 0.0003 FIRE: 9 16:37:52 -4700.063284* 0.0003 FIRE: 10 16:37:52 -4700.063284* 0.0002 FIRE: 11 16:37:52 -4700.063284* 0.0002 FIRE: 12 16:37:52 -4700.063284* 0.0001 FIRE: 13 16:37:52 -4700.063284* 0.0001 FIRE: 14 16:37:52 -4700.063284* 0.0001 FIRE: 15 16:37:52 -4700.063284* 0.0001 FIRE: 16 16:37:52 -4700.063284* 0.0001 FIRE: 17 16:37:52 -4700.063284* 0.0001 FIRE: 18 16:37:52 -4700.063284* 0.0001 FIRE: 19 16:37:52 -4700.063284* 0.0001 FIRE: 20 16:37:52 -4700.063284* 0.0001 Optimization terminated successfully. Current function value: 2.145056 Iterations: 213 Function evaluations: 487 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.1450564789111013 Vacancy Formation Energy (unrelaxed): 2.217496361274243 Unrelaxed Cell Volume: 9316.22384694859 Relaxed Cell Volume: 9323.06487074635 Relaxation Volume: -6.841023797760499 Relaxed Cell Vector: [18.93692928514487, -9.468463754811596, 16.399861795665032, 3.194593014096856e-06, -3.574425919586088e-05, 30.019905787866758] Unrelaxed Cell Vector: [18.931851977287014, -9.465925988643507, 16.395464753017208, 0.0, 0.0, 30.01394504350259] Relaxed Cell: [[ 1.89369293e+01 0.00000000e+00 0.00000000e+00] [-9.46846375e+00 1.63998618e+01 0.00000000e+00] [ 3.19459301e-06 -3.57442592e-05 3.00199058e+01]] Unrelaxed Cell: [[18.93185198 0. 0. ] [-9.46592599 16.39546475 0. ] [ 0. 0. 30.01394504]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.2174963612417287, 2.2174963612555985, 2.217496361274243] Formation Energy By Size: [2.143423957540108, 2.14442739141532, 2.1450564789111013] Relaxation Volume By Size: [-7.221686577458513, -6.966228015107845, -6.841023797760499] [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: [2.21749636 2.21749636] Fitting Results: (array([ 2.21749636e+00, -4.11533311e-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: [2.14342396 2.14442739] Fitting Results: (array([ 2.14580573, -0.29772214]), 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: [-7.22168658 -6.96622802] Fitting Results: (array([ -6.6153234 , -75.79539762]), 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: [2.21749636 2.21749636] Fitting Results: (array([ 2.21749636e+00, -1.08770296e-08]), 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: [2.14442739 2.14505648] Fitting Results: (array([ 2.14612642, -0.36699082]), 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: [-6.96622802 -6.8410238 ] Fitting Results: (array([ -6.62807804, -73.04039413]), 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: [2.21749636 2.21749636 2.21749636] Fitting Results: (array([ 2.21749636e+00, -6.07791164e-09]), array([3.80058936e-23]), 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: [2.14342396 2.14442739 2.14505648] Fitting Results: (array([ 2.1459495 , -0.31782834]), array([3.98887664e-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: [-7.22168658 -6.96622802 -6.8410238 ] Fitting Results: (array([ -6.62104127, -74.99571931]), array([6.30987925e-06]), 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: [2.21749636 2.21749636 2.21749636] Fitting Results: (array([ 2.21749636e+00, -4.71400237e-08, 1.75048354e-07]), 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: [2.14342396 2.14442739 2.14505648] Fitting Results: (array([ 2.14646263, -0.73849793, 1.79332028]), 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: [-7.22168658 -6.96622802 -6.8410238 ] Fitting Results: (array([ -6.64144985, -58.26454844, -71.32521351]), 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: [2.21749636 2.21749636 2.21749636] Fitting Results: (array([ 2.21749636e+00, -2.74190559e-08, 4.10358222e-07]), 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: [2.14342396 2.14442739 2.14505648] Fitting Results: (array([ 2.14637037, -0.53646226, 4.20400252]), 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: [-7.22168658 -6.96622802 -6.8410238 ] Fitting Results: (array([ -6.63778067, -66.30005529, -167.20458767]), 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: [2.21749636 2.21749636 2.21749636] Fitting Results: (array([ 2.21749636e+00, -2.09101387e-08, 1.32979514e-06]), 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: [2.14342396 2.14442739 2.14505648] Fitting Results: (array([ 2.1463103 , -0.46978026, 13.6233706 ]), 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: [-7.22168658 -6.96622802 -6.8410238 ] Fitting Results: (array([ -6.63539149, -68.95217912, -541.83841536]), 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: [[2.217496361274651, 2.2174963613059537], [2.2174963612886844], [2.217496361338771], [2.217496361329766], [2.2174963613239034]] Formation Energy Fits By Size: [[2.145805734650502, 2.1461264229984143], [2.1459494984581733], [2.1464626285244517], [2.1463703747935043], [2.1463103039318514]] Relaxation Volume Fits By Size: [[-6.615323396494291, -6.628078042272102], [-6.6210412732255595], [-6.641449848329484], [-6.637780667121085], [-6.6353914859520415]] [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" 2.2174963613059537 "source-unit" "eV" "source-std-uncert-value" 3.54715302834567e-06 } "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" [ "hcp" ] } "host-a" { "source-value" 2.7045502824695733 "source-unit" "angstrom" } "host-b" { "source-value" 2.7045502824695733 "source-unit" "angstrom" } "host-c" { "source-value" 4.2877064347860845 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ru" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.864537723756396 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.7045502824695733 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7045502824695733 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.2877064347860845 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ru" ] } } { "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" 2.1461264229984143 "source-unit" "eV" "source-std-uncert-value" 0.00033622423772342735 } "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" [ "hcp" ] } "host-a" { "source-value" 2.7045502824695733 "source-unit" "angstrom" } "host-b" { "source-value" 2.7045502824695733 "source-unit" "angstrom" } "host-c" { "source-value" 4.2877064347860845 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ru" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.864537723756396 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.7045502824695733 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7045502824695733 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.2877064347860845 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ru" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -6.628078042272102 "source-unit" "angstrom^3" "source-std-uncert-value" 0.015492700961978897 } "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" [ "hcp" ] } "host-a" { "source-value" 2.7045502824695733 "source-unit" "angstrom" } "host-b" { "source-value" 2.7045502824695733 "source-unit" "angstrom" } "host-c" { "source-value" 4.2877064347860845 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ru" ] } } ]