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: Fe bcc EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 [2.855258293449879] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27629147 0. 0. ] [ 0. 14.27629147 0. ] [ 0. 0. 14.27629147]] Unrelaxed Cell Vector: [14.276291467249395, 0.0, 14.276291467249395, 0.0, 0.0, 14.276291467249395] Unrelaxed Cell Energy: -1033.5250866048814 Energy of Unrelaxed Cell With Vacancy: -1033.5250866048814 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:58 -1027.545918* 0.5521 FIRE: 1 15:57:58 -1027.569837* 0.5073 FIRE: 2 15:57:58 -1027.609731* 0.4221 FIRE: 3 15:57:58 -1027.653196* 0.3060 FIRE: 4 15:57:58 -1027.689177* 0.1772 FIRE: 5 15:57:58 -1027.713138* 0.1520 FIRE: 6 15:57:58 -1027.726801* 0.1534 FIRE: 7 15:57:58 -1027.733973* 0.1253 FIRE: 8 15:57:58 -1027.736781* 0.1549 FIRE: 9 15:57:58 -1027.737711* 0.1505 FIRE: 10 15:57:58 -1027.739465* 0.1417 FIRE: 11 15:57:58 -1027.741842* 0.1289 FIRE: 12 15:57:58 -1027.744575* 0.1124 FIRE: 13 15:57:58 -1027.747358* 0.0928 FIRE: 14 15:57:58 -1027.749893* 0.0706 FIRE: 15 15:57:58 -1027.751928* 0.0468 FIRE: 16 15:57:58 -1027.753395* 0.0197 FIRE: 17 15:57:58 -1027.754015* 0.0255 FIRE: 18 15:57:58 -1027.753772* 0.0342 FIRE: 19 15:57:58 -1027.753808* 0.0337 FIRE: 20 15:57:58 -1027.753876* 0.0326 FIRE: 21 15:57:58 -1027.753974* 0.0310 FIRE: 22 15:57:58 -1027.754094* 0.0290 FIRE: 23 15:57:58 -1027.754230* 0.0266 FIRE: 24 15:57:58 -1027.754373* 0.0238 FIRE: 25 15:57:58 -1027.754514* 0.0207 FIRE: 26 15:57:58 -1027.754659* 0.0169 FIRE: 27 15:57:58 -1027.754792* 0.0125 FIRE: 28 15:57:58 -1027.754896* 0.0073 FIRE: 29 15:57:58 -1027.754950* 0.0045 FIRE: 30 15:57:58 -1027.754946* 0.0068 FIRE: 31 15:57:58 -1027.754948* 0.0067 FIRE: 32 15:57:58 -1027.754950* 0.0066 FIRE: 33 15:57:58 -1027.754954* 0.0065 FIRE: 34 15:57:58 -1027.754958* 0.0062 FIRE: 35 15:57:58 -1027.754964* 0.0060 FIRE: 36 15:57:58 -1027.754970* 0.0057 FIRE: 37 15:57:58 -1027.754977* 0.0053 FIRE: 38 15:57:58 -1027.754984* 0.0049 FIRE: 39 15:57:58 -1027.754992* 0.0044 FIRE: 40 15:57:58 -1027.755000* 0.0037 FIRE: 41 15:57:58 -1027.755008* 0.0030 FIRE: 42 15:57:58 -1027.755015* 0.0022 FIRE: 43 15:57:58 -1027.755020* 0.0015 FIRE: 44 15:57:58 -1027.755024* 0.0021 FIRE: 45 15:57:58 -1027.755026* 0.0029 FIRE: 46 15:57:58 -1027.755028* 0.0033 FIRE: 47 15:57:58 -1027.755031* 0.0033 FIRE: 48 15:57:58 -1027.755034* 0.0029 FIRE: 49 15:57:58 -1027.755037* 0.0020 FIRE: 50 15:57:58 -1027.755037* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.633958 Iterations: 273 Function evaluations: 539 Current VFE: 1.6339583982064596 Energy of Supercell: -1033.5250866048814 Unrelaxed Cell Volume: 2909.686626942181 Current Relaxed Cell Volume: 2906.4454402887313 Current Relaxation Volume: 3.2411866534498586 Current Cell: [[1.42709871e+01 0.00000000e+00 0.00000000e+00] [1.71473453e-05 1.42709896e+01 0.00000000e+00] [3.06488659e-05 2.55313188e-05 1.42709890e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:01 -1027.757028* 0.0039 FIRE: 1 15:58:01 -1027.757029* 0.0036 FIRE: 2 15:58:01 -1027.757032* 0.0031 FIRE: 3 15:58:01 -1027.757035* 0.0023 FIRE: 4 15:58:01 -1027.757038* 0.0014 FIRE: 5 15:58:01 -1027.757039* 0.0012 FIRE: 6 15:58:01 -1027.757040* 0.0013 FIRE: 7 15:58:01 -1027.757040* 0.0011 FIRE: 8 15:58:01 -1027.757040* 0.0010 FIRE: 9 15:58:01 -1027.757040* 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.633946 Iterations: 145 Function evaluations: 337 Current VFE: 1.6339460719655108 Energy of Supercell: -1033.5250866048814 Unrelaxed Cell Volume: 2909.686626942181 Current Relaxed Cell Volume: 2906.4299583035922 Current Relaxation Volume: 3.2566686385889625 Current Cell: [[1.42709635e+01 0.00000000e+00 0.00000000e+00] [1.75872882e-05 1.42709626e+01 0.00000000e+00] [3.05973526e-05 2.54837247e-05 1.42709636e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:03 -1027.757040* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.633946 Iterations: 235 Function evaluations: 454 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:06 -1027.757040* 0.0010 FIRE: 1 15:58:06 -1027.757040* 0.0009 FIRE: 2 15:58:06 -1027.757041* 0.0007 FIRE: 3 15:58:06 -1027.757041* 0.0004 FIRE: 4 15:58:06 -1027.757041* 0.0001 FIRE: 5 15:58:06 -1027.757041* 0.0002 FIRE: 6 15:58:06 -1027.757041* 0.0002 FIRE: 7 15:58:06 -1027.757041* 0.0002 FIRE: 8 15:58:06 -1027.757041* 0.0002 FIRE: 9 15:58:06 -1027.757041* 0.0002 FIRE: 10 15:58:06 -1027.757041* 0.0002 FIRE: 11 15:58:06 -1027.757041* 0.0001 FIRE: 12 15:58:06 -1027.757041* 0.0001 FIRE: 13 15:58:06 -1027.757041* 0.0000 FIRE: 14 15:58:06 -1027.757041* 0.0000 FIRE: 15 15:58:06 -1027.757041* 0.0000 FIRE: 16 15:58:06 -1027.757041* 0.0000 FIRE: 17 15:58:06 -1027.757041* 0.0000 FIRE: 18 15:58:06 -1027.757041* 0.0000 FIRE: 19 15:58:06 -1027.757041* 0.0000 FIRE: 20 15:58:06 -1027.757041* 0.0000 Optimization terminated successfully. Current function value: 1.633945 Iterations: 260 Function evaluations: 552 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6339451108087815 Vacancy Formation Energy (unrelaxed): 1.845067960607821 Unrelaxed Cell Volume: 2909.686626942181 Relaxed Cell Volume: 2906.4299583035922 Relaxation Volume: 3.2566686385889625 Relaxed Cell Vector: [14.270965703980009, 1.7134772521490336e-05, 14.2709667812438, -1.0152774819552113e-06, -2.98690275959533e-07, 14.270964884527773] Unrelaxed Cell Vector: [14.276291467249395, 0.0, 14.276291467249395, 0.0, 0.0, 14.276291467249395] Relaxed Cell: [[ 1.42709657e+01 0.00000000e+00 0.00000000e+00] [ 1.71347725e-05 1.42709668e+01 0.00000000e+00] [-1.01527748e-06 -2.98690276e-07 1.42709649e+01]] Unrelaxed Cell: [[14.27629147 0. 0. ] [ 0. 14.27629147 0. ] [ 0. 0. 14.27629147]] Supercell Size: 6 Unrelaxed Cell: [[17.13154976 0. 0. ] [ 0. 17.13154976 0. ] [ 0. 0. 17.13154976]] Unrelaxed Cell Vector: [17.131549760699276, 0.0, 17.131549760699276, 0.0, 0.0, 17.131549760699276] Unrelaxed Cell Energy: -1785.9313496526095 Energy of Unrelaxed Cell With Vacancy: -1785.9313496526095 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:09 -1779.952181* 0.5521 FIRE: 1 15:58:09 -1779.976100* 0.5073 FIRE: 2 15:58:09 -1780.015994* 0.4221 FIRE: 3 15:58:09 -1780.059460* 0.3060 FIRE: 4 15:58:09 -1780.095446* 0.1772 FIRE: 5 15:58:09 -1780.119414* 0.1520 FIRE: 6 15:58:09 -1780.133077* 0.1534 FIRE: 7 15:58:09 -1780.140225* 0.1253 FIRE: 8 15:58:09 -1780.142976* 0.1549 FIRE: 9 15:58:09 -1780.143906* 0.1505 FIRE: 10 15:58:09 -1780.145662* 0.1418 FIRE: 11 15:58:09 -1780.148043* 0.1290 FIRE: 12 15:58:09 -1780.150783* 0.1125 FIRE: 13 15:58:09 -1780.153580* 0.0929 FIRE: 14 15:58:09 -1780.156137* 0.0708 FIRE: 15 15:58:09 -1780.158204* 0.0469 FIRE: 16 15:58:09 -1780.159722* 0.0199 FIRE: 17 15:58:09 -1780.160420* 0.0256 FIRE: 18 15:58:09 -1780.160285* 0.0344 FIRE: 19 15:58:09 -1780.160322* 0.0338 FIRE: 20 15:58:09 -1780.160396* 0.0328 FIRE: 21 15:58:09 -1780.160500* 0.0313 FIRE: 22 15:58:09 -1780.160629* 0.0294 FIRE: 23 15:58:09 -1780.160777* 0.0270 FIRE: 24 15:58:09 -1780.160933* 0.0242 FIRE: 25 15:58:09 -1780.161090* 0.0211 FIRE: 26 15:58:09 -1780.161255* 0.0174 FIRE: 27 15:58:09 -1780.161415* 0.0129 FIRE: 28 15:58:09 -1780.161553* 0.0079 FIRE: 29 15:58:09 -1780.161651* 0.0051 FIRE: 30 15:58:09 -1780.161700* 0.0075 FIRE: 31 15:58:09 -1780.161711* 0.0096 FIRE: 32 15:58:09 -1780.161714* 0.0095 FIRE: 33 15:58:09 -1780.161721* 0.0092 FIRE: 34 15:58:09 -1780.161732* 0.0088 FIRE: 35 15:58:09 -1780.161745* 0.0084 FIRE: 36 15:58:09 -1780.161761* 0.0079 FIRE: 37 15:58:09 -1780.161778* 0.0074 FIRE: 38 15:58:09 -1780.161796* 0.0068 FIRE: 39 15:58:09 -1780.161816* 0.0061 FIRE: 40 15:58:09 -1780.161838* 0.0053 FIRE: 41 15:58:09 -1780.161859* 0.0043 FIRE: 42 15:58:09 -1780.161880* 0.0032 FIRE: 43 15:58:09 -1780.161899* 0.0030 FIRE: 44 15:58:09 -1780.161914* 0.0029 FIRE: 45 15:58:09 -1780.161927* 0.0044 FIRE: 46 15:58:09 -1780.161941* 0.0053 FIRE: 47 15:58:09 -1780.161956* 0.0057 FIRE: 48 15:58:09 -1780.161974* 0.0053 FIRE: 49 15:58:09 -1780.161991* 0.0040 FIRE: 50 15:58:09 -1780.162002* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634094 Iterations: 383 Function evaluations: 686 Current VFE: 1.6340940258314731 Energy of Supercell: -1785.9313496526095 Unrelaxed Cell Volume: 5027.938491356084 Current Relaxed Cell Volume: 5024.700433537878 Current Relaxation Volume: 3.238057818206471 Current Cell: [[ 1.71278714e+01 0.00000000e+00 0.00000000e+00] [-8.52496100e-07 1.71278705e+01 0.00000000e+00] [ 8.30626140e-07 3.09710557e-07 1.71278721e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:15 -1780.163155* 0.0038 FIRE: 1 15:58:15 -1780.163157* 0.0035 FIRE: 2 15:58:15 -1780.163160* 0.0030 FIRE: 3 15:58:15 -1780.163163* 0.0022 FIRE: 4 15:58:15 -1780.163165* 0.0013 FIRE: 5 15:58:15 -1780.163166* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634083 Iterations: 135 Function evaluations: 315 Current VFE: 1.6340831325990166 Energy of Supercell: -1785.9313496526095 Unrelaxed Cell Volume: 5027.938491356084 Current Relaxed Cell Volume: 5024.690116649566 Current Relaxation Volume: 3.248374706518007 Current Cell: [[ 1.71278594e+01 0.00000000e+00 0.00000000e+00] [-8.69449719e-07 1.71278601e+01 0.00000000e+00] [ 8.26229879e-07 3.16910436e-07 1.71278593e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:17 -1780.163166* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634083 Iterations: 136 Function evaluations: 310 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:20 -1780.163166* 0.0008 FIRE: 1 15:58:20 -1780.163166* 0.0007 FIRE: 2 15:58:20 -1780.163167* 0.0006 FIRE: 3 15:58:20 -1780.163167* 0.0005 FIRE: 4 15:58:20 -1780.163167* 0.0004 FIRE: 5 15:58:20 -1780.163167* 0.0004 FIRE: 6 15:58:20 -1780.163168* 0.0004 FIRE: 7 15:58:20 -1780.163168* 0.0003 FIRE: 8 15:58:20 -1780.163168* 0.0002 FIRE: 9 15:58:20 -1780.163168* 0.0002 FIRE: 10 15:58:20 -1780.163168* 0.0002 FIRE: 11 15:58:20 -1780.163168* 0.0002 FIRE: 12 15:58:20 -1780.163168* 0.0002 FIRE: 13 15:58:20 -1780.163168* 0.0002 FIRE: 14 15:58:20 -1780.163168* 0.0002 FIRE: 15 15:58:20 -1780.163168* 0.0001 FIRE: 16 15:58:20 -1780.163168* 0.0001 FIRE: 17 15:58:20 -1780.163168* 0.0001 FIRE: 18 15:58:20 -1780.163168* 0.0001 FIRE: 19 15:58:20 -1780.163168* 0.0001 FIRE: 20 15:58:20 -1780.163168* 0.0000 Optimization terminated successfully. Current function value: 1.634081 Iterations: 166 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.634081357535024 Vacancy Formation Energy (unrelaxed): 1.845067960590086 Unrelaxed Cell Volume: 5027.938491356084 Relaxed Cell Volume: 5024.690116649566 Relaxation Volume: 3.248374706518007 Relaxed Cell Vector: [17.12785537689684, -8.608153896199423e-07, 17.127853986939606, 8.331053993445669e-07, 3.252850330584165e-07, 17.127854931871493] Unrelaxed Cell Vector: [17.131549760699276, 0.0, 17.131549760699276, 0.0, 0.0, 17.131549760699276] Relaxed Cell: [[ 1.71278554e+01 0.00000000e+00 0.00000000e+00] [-8.60815390e-07 1.71278540e+01 0.00000000e+00] [ 8.33105399e-07 3.25285033e-07 1.71278549e+01]] Unrelaxed Cell: [[17.13154976 0. 0. ] [ 0. 17.13154976 0. ] [ 0. 0. 17.13154976]] Supercell Size: 7 Unrelaxed Cell: [[19.98680805 0. 0. ] [ 0. 19.98680805 0. ] [ 0. 0. 19.98680805]] Unrelaxed Cell Vector: [19.986808054149154, 0.0, 19.986808054149154, 0.0, 0.0, 19.986808054149154] Unrelaxed Cell Energy: -2835.992837641857 Energy of Unrelaxed Cell With Vacancy: -2835.992837641857 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:23 -2830.013669* 0.5521 FIRE: 1 15:58:23 -2830.037588* 0.5073 FIRE: 2 15:58:23 -2830.077482* 0.4221 FIRE: 3 15:58:23 -2830.120948* 0.3060 FIRE: 4 15:58:23 -2830.156933* 0.1772 FIRE: 5 15:58:23 -2830.180902* 0.1520 FIRE: 6 15:58:23 -2830.194567* 0.1534 FIRE: 7 15:58:23 -2830.201716* 0.1253 FIRE: 8 15:58:23 -2830.204465* 0.1549 FIRE: 9 15:58:23 -2830.205395* 0.1505 FIRE: 10 15:58:23 -2830.207148* 0.1418 FIRE: 11 15:58:23 -2830.209527* 0.1290 FIRE: 12 15:58:23 -2830.212264* 0.1125 FIRE: 13 15:58:23 -2830.215057* 0.0929 FIRE: 14 15:58:23 -2830.217612* 0.0708 FIRE: 15 15:58:23 -2830.219678* 0.0469 FIRE: 16 15:58:23 -2830.221196* 0.0199 FIRE: 17 15:58:23 -2830.221902* 0.0256 FIRE: 18 15:58:23 -2830.221786* 0.0344 FIRE: 19 15:58:23 -2830.221825* 0.0339 FIRE: 20 15:58:23 -2830.221899* 0.0328 FIRE: 21 15:58:23 -2830.222006* 0.0313 FIRE: 22 15:58:23 -2830.222139* 0.0294 FIRE: 23 15:58:23 -2830.222289* 0.0270 FIRE: 24 15:58:23 -2830.222450* 0.0242 FIRE: 25 15:58:23 -2830.222613* 0.0211 FIRE: 26 15:58:23 -2830.222784* 0.0174 FIRE: 27 15:58:23 -2830.222951* 0.0130 FIRE: 28 15:58:23 -2830.223099* 0.0079 FIRE: 29 15:58:23 -2830.223211* 0.0051 FIRE: 30 15:58:23 -2830.223278* 0.0076 FIRE: 31 15:58:23 -2830.223312* 0.0095 FIRE: 32 15:58:23 -2830.223335* 0.0128 FIRE: 33 15:58:23 -2830.223379* 0.0142 FIRE: 34 15:58:24 -2830.223460* 0.0135 FIRE: 35 15:58:24 -2830.223574* 0.0115 FIRE: 36 15:58:24 -2830.223684* 0.0074 FIRE: 37 15:58:24 -2830.223734* 0.0036 FIRE: 38 15:58:24 -2830.223738* 0.0034 FIRE: 39 15:58:24 -2830.223744* 0.0032 FIRE: 40 15:58:24 -2830.223753* 0.0028 FIRE: 41 15:58:24 -2830.223763* 0.0023 FIRE: 42 15:58:24 -2830.223773* 0.0022 FIRE: 43 15:58:24 -2830.223782* 0.0022 FIRE: 44 15:58:24 -2830.223789* 0.0021 FIRE: 45 15:58:24 -2830.223794* 0.0019 FIRE: 46 15:58:24 -2830.223797* 0.0016 FIRE: 47 15:58:24 -2830.223798* 0.0013 FIRE: 48 15:58:24 -2830.223798* 0.0013 FIRE: 49 15:58:24 -2830.223798* 0.0013 FIRE: 50 15:58:24 -2830.223799* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634209 Iterations: 284 Function evaluations: 542 Current VFE: 1.634208572253101 Energy of Supercell: -2835.992837641857 Unrelaxed Cell Volume: 7984.180104329338 Current Relaxed Cell Volume: 7980.936074494371 Current Relaxation Volume: 3.2440298349674777 Current Cell: [[1.99841018e+01 0.00000000e+00 0.00000000e+00] [2.73847568e-05 1.99840995e+01 0.00000000e+00] [5.14891091e-05 6.37742896e-05 1.99841010e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:30 -2830.224529* 0.0013 FIRE: 1 15:58:30 -2830.224530* 0.0012 FIRE: 2 15:58:30 -2830.224532* 0.0012 FIRE: 3 15:58:30 -2830.224533* 0.0011 FIRE: 4 15:58:30 -2830.224535* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634203 Iterations: 233 Function evaluations: 451 Current VFE: 1.6342026060706303 Energy of Supercell: -2835.992837641857 Unrelaxed Cell Volume: 7984.180104329338 Current Relaxed Cell Volume: 7980.935195421734 Current Relaxation Volume: 3.24490890760444 Current Cell: [[ 1.99840994e+01 0.00000000e+00 0.00000000e+00] [ 5.24358694e-07 1.99840996e+01 0.00000000e+00] [-1.21768688e-06 1.89250354e-06 1.99841011e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:35 -2830.224535* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634203 Iterations: 130 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:39 -2830.224535* 0.0010 FIRE: 1 15:58:39 -2830.224535* 0.0009 FIRE: 2 15:58:39 -2830.224535* 0.0008 FIRE: 3 15:58:39 -2830.224535* 0.0006 FIRE: 4 15:58:39 -2830.224536* 0.0004 FIRE: 5 15:58:39 -2830.224536* 0.0002 FIRE: 6 15:58:39 -2830.224537* 0.0002 FIRE: 7 15:58:39 -2830.224537* 0.0001 FIRE: 8 15:58:39 -2830.224537* 0.0002 FIRE: 9 15:58:39 -2830.224537* 0.0002 FIRE: 10 15:58:39 -2830.224537* 0.0002 FIRE: 11 15:58:39 -2830.224537* 0.0002 FIRE: 12 15:58:39 -2830.224537* 0.0002 FIRE: 13 15:58:39 -2830.224537* 0.0002 FIRE: 14 15:58:39 -2830.224537* 0.0002 FIRE: 15 15:58:39 -2830.224537* 0.0002 FIRE: 16 15:58:39 -2830.224537* 0.0002 FIRE: 17 15:58:39 -2830.224537* 0.0001 FIRE: 18 15:58:39 -2830.224537* 0.0001 FIRE: 19 15:58:39 -2830.224537* 0.0001 FIRE: 20 15:58:39 -2830.224537* 0.0000 Optimization terminated successfully. Current function value: 1.634200 Iterations: 170 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6342000863432986 Vacancy Formation Energy (unrelaxed): 1.8450679606048652 Unrelaxed Cell Volume: 7984.180104329338 Relaxed Cell Volume: 7980.935195421734 Relaxation Volume: 3.24490890760444 Relaxed Cell Vector: [19.984097048371414, 5.413488738665045e-07, 19.984095768429352, -1.1917765554870727e-06, 1.9072883805406445e-06, 19.98409508171227] Unrelaxed Cell Vector: [19.986808054149154, 0.0, 19.986808054149154, 0.0, 0.0, 19.986808054149154] Relaxed Cell: [[ 1.99840970e+01 0.00000000e+00 0.00000000e+00] [ 5.41348874e-07 1.99840958e+01 0.00000000e+00] [-1.19177656e-06 1.90728838e-06 1.99840951e+01]] Unrelaxed Cell: [[19.98680805 0. 0. ] [ 0. 19.98680805 0. ] [ 0. 0. 19.98680805]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.845067960607821, 1.845067960590086, 1.8450679606048652] Formation Energy By Size: [1.6339451108087815, 1.634081357535024, 1.6342000863432986] Relaxation Volume By Size: [3.2566686385889625, 3.248374706518007, 3.24490890760444] [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: [1.84506796 1.84506796] Fitting Results: (array([1.84506796e+00, 5.26207343e-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: [1.63394511 1.63408136] Fitting Results: (array([ 1.63426851, -0.04042485]), 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: [3.25666864 3.24837471] Fitting Results: (array([3.23698194, 2.46083699]), 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: [1.84506796 1.84506796] Fitting Results: (array([ 1.84506796e+00, -8.62160673e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.63408136 1.63420009] Fitting Results: (array([ 1.63440202, -0.06926283]), 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: [3.24837471 3.24490891] Fitting Results: (array([3.23901432, 2.02184339]), 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: [1.84506796 1.84506796 1.84506796] Fitting Results: (array([1.84506796e+00, 1.23201535e-09]), array([1.60247572e-22]), 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: [1.63394511 1.63408136 1.63420009] Fitting Results: (array([ 1.63432836, -0.04879548]), array([6.91363515e-10]), 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: [3.25666864 3.24837471 3.24490891] Fitting Results: (array([3.23789305, 2.33341295]), array([1.60211293e-07]), 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: [1.84506796 1.84506796 1.84506796] Fitting Results: (array([ 1.84506796e+00, -8.30842843e-08, 3.59441555e-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: [1.63394511 1.63408136 1.63420009] Fitting Results: (array([ 1.63454199, -0.2239289 , 0.74659622]), 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: [3.25666864 3.24837471 3.24490891] Fitting Results: (array([ 3.24114504, -0.33260073, 11.36525329]), 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: [1.84506796 1.84506796 1.84506796] Fitting Results: (array([ 1.84506796e+00, -4.25895569e-08, 8.42623163e-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: [1.63394511 1.63408136 1.63420009] Fitting Results: (array([ 1.63450358, -0.13981729, 1.75021295]), 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: [3.25666864 3.24837471 3.24490891] Fitting Results: (array([ 3.24056038, 0.94781003, 26.64306767]), 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: [1.84506796 1.84506796 1.84506796] Fitting Results: (array([ 1.84506796e+00, -2.92242480e-08, 2.73058058e-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: [1.63394511 1.63408136 1.63420009] Fitting Results: (array([ 1.63447857, -0.1120562 , 5.67169015]), 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: [3.25666864 3.24837471 3.24490891] Fitting Results: (array([ 3.24017967, 1.37041037, 86.33876481]), 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: [[1.8450679605657248, 1.8450679606300013], [1.8450679605945404], [1.845067960697388], [1.8450679606788973], [1.8450679606668579]] Formation Energy Fits By Size: [[1.6342685096315108, 1.6344020188046167], [1.6343283614696262], [1.6345419880990006], [1.634503580968169], [1.6344785722295625]] Relaxation Volume Fits By Size: [[3.236981942684277, 3.239014320475854], [3.2378930527132064], [3.2411450391283134], [3.240560376682086], [3.2401796747141454]] [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" 1.8450679606300013 "source-unit" "eV" "source-std-uncert-value" 2.5197273325745783e-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" [ "bcc" ] } "host-a" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "host-b" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "host-c" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.1341003464199835 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 1.6344020188046167 "source-unit" "eV" "source-std-uncert-value" 0.00013999197261334314 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "host-b" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "host-c" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.1341003464199835 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.239014320475854 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005309985492589101 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "host-b" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "host-c" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]