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: Nb bcc Sim_LAMMPS_ADP_StarikovSmirnova_2021_ZrNb__SM_993852507257_000 [3.294839940965176] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.4741997 0. 0. ] [ 0. 16.4741997 0. ] [ 0. 0. 16.4741997]] Unrelaxed Cell Vector: [16.47419970482588, 0.0, 16.47419970482588, 0.0, 0.0, 16.47419970482588] Unrelaxed Cell Energy: -1877.4945930490992 Energy of Unrelaxed Cell With Vacancy: -1877.4945930490992 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:07 -1867.103302* 0.2650 FIRE: 1 18:14:07 -1867.121773* 0.2481 FIRE: 2 18:14:07 -1867.153450* 0.2154 FIRE: 3 18:14:07 -1867.189641* 0.1701 FIRE: 4 18:14:07 -1867.221622* 0.1330 FIRE: 5 18:14:07 -1867.244000* 0.1190 FIRE: 6 18:14:07 -1867.256767* 0.1008 FIRE: 7 18:14:07 -1867.263895* 0.0789 FIRE: 8 18:14:07 -1867.269466* 0.0802 FIRE: 9 18:14:07 -1867.273217* 0.0767 FIRE: 10 18:14:07 -1867.274014* 0.0743 FIRE: 11 18:14:07 -1867.275505* 0.0698 FIRE: 12 18:14:07 -1867.277498* 0.0644 FIRE: 13 18:14:07 -1867.279742* 0.0576 FIRE: 14 18:14:07 -1867.281961* 0.0493 FIRE: 15 18:14:07 -1867.283895* 0.0400 FIRE: 16 18:14:07 -1867.285341* 0.0298 FIRE: 17 18:14:07 -1867.286247* 0.0180 FIRE: 18 18:14:07 -1867.286473* 0.0115 FIRE: 19 18:14:07 -1867.286492* 0.0114 FIRE: 20 18:14:07 -1867.286530* 0.0111 FIRE: 21 18:14:07 -1867.286584* 0.0108 FIRE: 22 18:14:07 -1867.286652* 0.0103 FIRE: 23 18:14:07 -1867.286730* 0.0097 FIRE: 24 18:14:07 -1867.286816* 0.0090 FIRE: 25 18:14:07 -1867.286905* 0.0083 FIRE: 26 18:14:07 -1867.287002* 0.0076 FIRE: 27 18:14:07 -1867.287103* 0.0072 FIRE: 28 18:14:07 -1867.287198* 0.0067 FIRE: 29 18:14:07 -1867.287280* 0.0063 FIRE: 30 18:14:07 -1867.287339* 0.0062 FIRE: 31 18:14:07 -1867.287371* 0.0057 FIRE: 32 18:14:07 -1867.287381* 0.0056 FIRE: 33 18:14:07 -1867.287383* 0.0055 FIRE: 34 18:14:07 -1867.287388* 0.0054 FIRE: 35 18:14:07 -1867.287394* 0.0052 FIRE: 36 18:14:07 -1867.287402* 0.0049 FIRE: 37 18:14:07 -1867.287411* 0.0046 FIRE: 38 18:14:07 -1867.287421* 0.0043 FIRE: 39 18:14:07 -1867.287431* 0.0039 FIRE: 40 18:14:07 -1867.287442* 0.0034 FIRE: 41 18:14:07 -1867.287453* 0.0030 FIRE: 42 18:14:07 -1867.287462* 0.0025 FIRE: 43 18:14:07 -1867.287470* 0.0019 FIRE: 44 18:14:07 -1867.287474* 0.0013 FIRE: 45 18:14:07 -1867.287474* 0.0016 FIRE: 46 18:14:07 -1867.287474* 0.0016 FIRE: 47 18:14:07 -1867.287475* 0.0015 FIRE: 48 18:14:07 -1867.287475* 0.0015 FIRE: 49 18:14:07 -1867.287476* 0.0015 FIRE: 50 18:14:07 -1867.287476* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692252 Iterations: 202 Function evaluations: 424 Current VFE: 2.692251764909315 Energy of Supercell: -1877.4945930490992 Unrelaxed Cell Volume: 4471.085541676373 Current Relaxed Cell Volume: 4464.5475154746155 Current Relaxation Volume: 6.53802620175793 Current Cell: [[ 1.64661647e+01 0.00000000e+00 0.00000000e+00] [-4.44617611e-05 1.64661666e+01 0.00000000e+00] [ 1.06506165e-04 7.53844133e-05 1.64661660e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:13 -1867.292363* 0.0057 FIRE: 1 18:14:13 -1867.292367* 0.0053 FIRE: 2 18:14:13 -1867.292375* 0.0047 FIRE: 3 18:14:13 -1867.292385* 0.0037 FIRE: 4 18:14:13 -1867.292395* 0.0026 FIRE: 5 18:14:13 -1867.292402* 0.0014 FIRE: 6 18:14:13 -1867.292408* 0.0011 FIRE: 7 18:14:13 -1867.292410* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692204 Iterations: 223 Function evaluations: 455 Current VFE: 2.692204298757588 Energy of Supercell: -1877.4945930490992 Unrelaxed Cell Volume: 4471.085541676373 Current Relaxed Cell Volume: 4464.4993928697995 Current Relaxation Volume: 6.586148806573874 Current Cell: [[ 1.64661063e+01 0.00000000e+00 0.00000000e+00] [-7.59792709e-05 1.64661065e+01 0.00000000e+00] [ 1.46269669e-05 5.82358340e-05 1.64661071e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:18 -1867.292410* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692204 Iterations: 316 Function evaluations: 571 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:26 -1867.292410* 0.0010 FIRE: 1 18:14:26 -1867.292411* 0.0009 FIRE: 2 18:14:26 -1867.292412* 0.0008 FIRE: 3 18:14:26 -1867.292412* 0.0005 FIRE: 4 18:14:26 -1867.292413* 0.0003 FIRE: 5 18:14:26 -1867.292413* 0.0004 FIRE: 6 18:14:26 -1867.292413* 0.0004 FIRE: 7 18:14:26 -1867.292413* 0.0004 FIRE: 8 18:14:26 -1867.292413* 0.0004 FIRE: 9 18:14:26 -1867.292413* 0.0004 FIRE: 10 18:14:26 -1867.292414* 0.0004 FIRE: 11 18:14:26 -1867.292414* 0.0003 FIRE: 12 18:14:26 -1867.292414* 0.0003 FIRE: 13 18:14:26 -1867.292414* 0.0003 FIRE: 14 18:14:26 -1867.292414* 0.0002 FIRE: 15 18:14:26 -1867.292414* 0.0002 FIRE: 16 18:14:26 -1867.292414* 0.0002 FIRE: 17 18:14:26 -1867.292414* 0.0001 FIRE: 18 18:14:26 -1867.292414* 0.0001 FIRE: 19 18:14:26 -1867.292414* 0.0001 FIRE: 20 18:14:26 -1867.292414* 0.0001 Optimization terminated successfully. Current function value: 2.692201 Iterations: 285 Function evaluations: 570 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.6922008647768507 Vacancy Formation Energy (unrelaxed): 2.881312790100992 Unrelaxed Cell Volume: 4471.085541676373 Relaxed Cell Volume: 4464.4993928697995 Relaxation Volume: 6.586148806573874 Relaxed Cell Vector: [16.466104311881775, -1.0111521509084331e-06, 16.46610509482576, 2.625376827352664e-05, 2.962017818600027e-06, 16.466104858628473] Unrelaxed Cell Vector: [16.47419970482588, 0.0, 16.47419970482588, 0.0, 0.0, 16.47419970482588] Relaxed Cell: [[ 1.64661043e+01 0.00000000e+00 0.00000000e+00] [-1.01115215e-06 1.64661051e+01 0.00000000e+00] [ 2.62537683e-05 2.96201782e-06 1.64661049e+01]] Unrelaxed Cell: [[16.4741997 0. 0. ] [ 0. 16.4741997 0. ] [ 0. 0. 16.4741997]] Supercell Size: 6 Unrelaxed Cell: [[19.76903965 0. 0. ] [ 0. 19.76903965 0. ] [ 0. 0. 19.76903965]] Unrelaxed Cell Vector: [19.769039645791057, 0.0, 19.769039645791057, 0.0, 0.0, 19.769039645791057] Unrelaxed Cell Energy: -3244.3106567884506 Energy of Unrelaxed Cell With Vacancy: -3244.3106567884506 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:33 -3233.919366* 0.2650 FIRE: 1 18:14:33 -3233.937874* 0.2482 FIRE: 2 18:14:33 -3233.969653* 0.2155 FIRE: 3 18:14:33 -3234.006012* 0.1703 FIRE: 4 18:14:33 -3234.038143* 0.1324 FIRE: 5 18:14:33 -3234.060443* 0.1178 FIRE: 6 18:14:33 -3234.072754* 0.0989 FIRE: 7 18:14:33 -3234.079211* 0.0760 FIRE: 8 18:14:33 -3234.084365* 0.0795 FIRE: 9 18:14:33 -3234.088866* 0.0786 FIRE: 10 18:14:33 -3234.089801* 0.0766 FIRE: 11 18:14:33 -3234.091552* 0.0726 FIRE: 12 18:14:33 -3234.093900* 0.0668 FIRE: 13 18:14:33 -3234.096555* 0.0593 FIRE: 14 18:14:33 -3234.099198* 0.0503 FIRE: 15 18:14:33 -3234.101520* 0.0401 FIRE: 16 18:14:33 -3234.103278* 0.0290 FIRE: 17 18:14:33 -3234.104395* 0.0160 FIRE: 18 18:14:33 -3234.104671* 0.0144 FIRE: 19 18:14:33 -3234.104691* 0.0142 FIRE: 20 18:14:33 -3234.104729* 0.0138 FIRE: 21 18:14:33 -3234.104785* 0.0133 FIRE: 22 18:14:33 -3234.104855* 0.0126 FIRE: 23 18:14:33 -3234.104936* 0.0117 FIRE: 24 18:14:33 -3234.105025* 0.0107 FIRE: 25 18:14:33 -3234.105118* 0.0096 FIRE: 26 18:14:33 -3234.105220* 0.0083 FIRE: 27 18:14:33 -3234.105325* 0.0072 FIRE: 28 18:14:33 -3234.105427* 0.0064 FIRE: 29 18:14:33 -3234.105514* 0.0055 FIRE: 30 18:14:33 -3234.105575* 0.0043 FIRE: 31 18:14:33 -3234.105604* 0.0058 FIRE: 32 18:14:33 -3234.105607* 0.0066 FIRE: 33 18:14:33 -3234.105609* 0.0065 FIRE: 34 18:14:34 -3234.105613* 0.0064 FIRE: 35 18:14:34 -3234.105618* 0.0062 FIRE: 36 18:14:34 -3234.105625* 0.0059 FIRE: 37 18:14:34 -3234.105634* 0.0056 FIRE: 38 18:14:34 -3234.105643* 0.0052 FIRE: 39 18:14:34 -3234.105652* 0.0047 FIRE: 40 18:14:34 -3234.105663* 0.0041 FIRE: 41 18:14:34 -3234.105673* 0.0035 FIRE: 42 18:14:34 -3234.105683* 0.0027 FIRE: 43 18:14:34 -3234.105691* 0.0018 FIRE: 44 18:14:34 -3234.105697* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692146 Iterations: 370 Function evaluations: 675 Current VFE: 2.692146414941817 Energy of Supercell: -3244.3106567884506 Unrelaxed Cell Volume: 7726.03581601678 Current Relaxed Cell Volume: 7719.484943998397 Current Relaxation Volume: 6.550872018382506 Current Cell: [[1.97634505e+01 0.00000000e+00 0.00000000e+00] [6.83644643e-05 1.97634513e+01 0.00000000e+00] [4.99307068e-05 4.50391278e-05 1.97634503e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:47 -3234.108532* 0.0042 FIRE: 1 18:14:47 -3234.108535* 0.0040 FIRE: 2 18:14:47 -3234.108540* 0.0035 FIRE: 3 18:14:47 -3234.108547* 0.0029 FIRE: 4 18:14:47 -3234.108555* 0.0021 FIRE: 5 18:14:47 -3234.108561* 0.0012 FIRE: 6 18:14:47 -3234.108567* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692111 Iterations: 223 Function evaluations: 446 Current VFE: 2.692111122076767 Energy of Supercell: -3244.3106567884506 Unrelaxed Cell Volume: 7726.03581601678 Current Relaxed Cell Volume: 7719.45633086372 Current Relaxation Volume: 6.579485153059977 Current Cell: [[1.97634269e+01 0.00000000e+00 0.00000000e+00] [1.89681594e-05 1.97634255e+01 0.00000000e+00] [6.58180147e-05 4.37926439e-05 1.97634264e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:54 -3234.108567* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692111 Iterations: 249 Function evaluations: 489 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:02 -3234.108567* 0.0009 FIRE: 1 18:15:02 -3234.108568* 0.0009 FIRE: 2 18:15:02 -3234.108569* 0.0008 FIRE: 3 18:15:02 -3234.108570* 0.0007 FIRE: 4 18:15:02 -3234.108572* 0.0007 FIRE: 5 18:15:02 -3234.108573* 0.0006 FIRE: 6 18:15:02 -3234.108575* 0.0006 FIRE: 7 18:15:02 -3234.108576* 0.0005 FIRE: 8 18:15:03 -3234.108577* 0.0003 FIRE: 9 18:15:03 -3234.108578* 0.0001 FIRE: 10 18:15:03 -3234.108578* 0.0002 FIRE: 11 18:15:03 -3234.108578* 0.0002 FIRE: 12 18:15:03 -3234.108578* 0.0002 FIRE: 13 18:15:03 -3234.108578* 0.0002 FIRE: 14 18:15:03 -3234.108578* 0.0002 FIRE: 15 18:15:03 -3234.108578* 0.0001 FIRE: 16 18:15:03 -3234.108578* 0.0001 FIRE: 17 18:15:03 -3234.108578* 0.0001 FIRE: 18 18:15:03 -3234.108578* 0.0001 FIRE: 19 18:15:03 -3234.108578* 0.0001 FIRE: 20 18:15:03 -3234.108578* 0.0001 Optimization terminated successfully. Current function value: 2.692101 Iterations: 309 Function evaluations: 623 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.692100614883657 Vacancy Formation Energy (unrelaxed): 2.881312790098491 Unrelaxed Cell Volume: 7726.03581601678 Relaxed Cell Volume: 7719.45633086372 Relaxation Volume: 6.579485153059977 Relaxed Cell Vector: [19.763416043486764, 3.444497198018178e-05, 19.763415414888534, 3.4951181716228845e-06, 8.234921137213292e-06, 19.76341698040507] Unrelaxed Cell Vector: [19.769039645791057, 0.0, 19.769039645791057, 0.0, 0.0, 19.769039645791057] Relaxed Cell: [[1.97634160e+01 0.00000000e+00 0.00000000e+00] [3.44449720e-05 1.97634154e+01 0.00000000e+00] [3.49511817e-06 8.23492114e-06 1.97634170e+01]] Unrelaxed Cell: [[19.76903965 0. 0. ] [ 0. 19.76903965 0. ] [ 0. 0. 19.76903965]] Supercell Size: 7 Unrelaxed Cell: [[23.06387959 0. 0. ] [ 0. 23.06387959 0. ] [ 0. 0. 23.06387959]] Unrelaxed Cell Vector: [23.063879586756233, 0.0, 23.063879586756233, 0.0, 0.0, 23.063879586756233] Unrelaxed Cell Energy: -5151.845163323741 Energy of Unrelaxed Cell With Vacancy: -5151.845163323741 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:12 -5141.453872* 0.2650 FIRE: 1 18:15:12 -5141.472382* 0.2482 FIRE: 2 18:15:12 -5141.504162* 0.2155 FIRE: 3 18:15:12 -5141.540525* 0.1703 FIRE: 4 18:15:12 -5141.572671* 0.1325 FIRE: 5 18:15:12 -5141.595001* 0.1180 FIRE: 6 18:15:12 -5141.607327* 0.0992 FIRE: 7 18:15:13 -5141.613724* 0.0764 FIRE: 8 18:15:13 -5141.618695* 0.0794 FIRE: 9 18:15:13 -5141.622959* 0.0788 FIRE: 10 18:15:13 -5141.623913* 0.0768 FIRE: 11 18:15:13 -5141.625706* 0.0728 FIRE: 12 18:15:13 -5141.628119* 0.0671 FIRE: 13 18:15:13 -5141.630867* 0.0596 FIRE: 14 18:15:13 -5141.633630* 0.0507 FIRE: 15 18:15:13 -5141.636102* 0.0406 FIRE: 16 18:15:13 -5141.638036* 0.0296 FIRE: 17 18:15:13 -5141.639368* 0.0167 FIRE: 18 18:15:13 -5141.639873* 0.0146 FIRE: 19 18:15:13 -5141.639894* 0.0145 FIRE: 20 18:15:13 -5141.639934* 0.0141 FIRE: 21 18:15:13 -5141.639992* 0.0136 FIRE: 22 18:15:13 -5141.640066* 0.0129 FIRE: 23 18:15:13 -5141.640153* 0.0121 FIRE: 24 18:15:13 -5141.640249* 0.0112 FIRE: 25 18:15:13 -5141.640350* 0.0101 FIRE: 26 18:15:13 -5141.640465* 0.0089 FIRE: 27 18:15:13 -5141.640588* 0.0076 FIRE: 28 18:15:13 -5141.640713* 0.0067 FIRE: 29 18:15:13 -5141.640833* 0.0057 FIRE: 30 18:15:13 -5141.640939* 0.0047 FIRE: 31 18:15:13 -5141.641024* 0.0063 FIRE: 32 18:15:13 -5141.641089* 0.0075 FIRE: 33 18:15:13 -5141.641141* 0.0079 FIRE: 34 18:15:13 -5141.641186* 0.0073 FIRE: 35 18:15:13 -5141.641225* 0.0056 FIRE: 36 18:15:13 -5141.641246* 0.0042 FIRE: 37 18:15:13 -5141.641249* 0.0041 FIRE: 38 18:15:13 -5141.641254* 0.0040 FIRE: 39 18:15:13 -5141.641263* 0.0038 FIRE: 40 18:15:13 -5141.641273* 0.0036 FIRE: 41 18:15:13 -5141.641284* 0.0032 FIRE: 42 18:15:13 -5141.641295* 0.0029 FIRE: 43 18:15:13 -5141.641306* 0.0025 FIRE: 44 18:15:13 -5141.641318* 0.0023 FIRE: 45 18:15:13 -5141.641328* 0.0021 FIRE: 46 18:15:13 -5141.641336* 0.0018 FIRE: 47 18:15:13 -5141.641341* 0.0014 FIRE: 48 18:15:13 -5141.641343* 0.0016 FIRE: 49 18:15:13 -5141.641343* 0.0016 FIRE: 50 18:15:13 -5141.641344* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692052 Iterations: 232 Function evaluations: 480 Current VFE: 2.692051917363642 Energy of Supercell: -5151.845163323741 Unrelaxed Cell Volume: 12268.65872635996 Current Relaxed Cell Volume: 12262.09094297988 Current Relaxation Volume: 6.567783380080073 Current Cell: [[ 2.30597639e+01 0.00000000e+00 0.00000000e+00] [-1.61636386e-05 2.30597635e+01 0.00000000e+00] [ 1.20101069e-05 1.91768085e-05 2.30597623e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:23 -5141.643133* 0.0016 FIRE: 1 18:15:23 -5141.643134* 0.0015 FIRE: 2 18:15:23 -5141.643135* 0.0012 FIRE: 3 18:15:23 -5141.643137* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692048 Iterations: 162 Function evaluations: 352 Current VFE: 2.692048395276288 Energy of Supercell: -5151.845163323741 Unrelaxed Cell Volume: 12268.65872635996 Current Relaxed Cell Volume: 12262.089200733797 Current Relaxation Volume: 6.569525626162431 Current Cell: [[ 2.30597620e+01 0.00000000e+00 0.00000000e+00] [-1.67078540e-05 2.30597631e+01 0.00000000e+00] [ 1.32872987e-05 1.19447710e-05 2.30597615e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:28 -5141.643137* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692048 Iterations: 129 Function evaluations: 304 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:33 -5141.643137* 0.0009 FIRE: 1 18:15:33 -5141.643137* 0.0008 FIRE: 2 18:15:33 -5141.643137* 0.0008 FIRE: 3 18:15:33 -5141.643138* 0.0007 FIRE: 4 18:15:33 -5141.643139* 0.0007 FIRE: 5 18:15:33 -5141.643139* 0.0006 FIRE: 6 18:15:33 -5141.643140* 0.0005 FIRE: 7 18:15:33 -5141.643140* 0.0003 FIRE: 8 18:15:33 -5141.643141* 0.0002 FIRE: 9 18:15:33 -5141.643141* 0.0003 FIRE: 10 18:15:34 -5141.643141* 0.0002 FIRE: 11 18:15:34 -5141.643141* 0.0002 FIRE: 12 18:15:34 -5141.643141* 0.0002 FIRE: 13 18:15:34 -5141.643141* 0.0002 FIRE: 14 18:15:34 -5141.643141* 0.0002 FIRE: 15 18:15:34 -5141.643141* 0.0002 FIRE: 16 18:15:34 -5141.643141* 0.0001 FIRE: 17 18:15:34 -5141.643141* 0.0001 FIRE: 18 18:15:34 -5141.643141* 0.0001 FIRE: 19 18:15:34 -5141.643141* 0.0001 FIRE: 20 18:15:34 -5141.643141* 0.0000 Optimization terminated successfully. Current function value: 2.692044 Iterations: 185 Function evaluations: 441 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.6920438151428243 Vacancy Formation Energy (unrelaxed): 2.881312790076663 Unrelaxed Cell Volume: 12268.65872635996 Relaxed Cell Volume: 12262.089200733797 Relaxation Volume: 6.569525626162431 Relaxed Cell Vector: [23.059755548787884, -1.660898985507408e-05, 23.05975593139584, 1.3474597200004774e-05, 1.2202248649751142e-05, 23.05975703483434] Unrelaxed Cell Vector: [23.063879586756233, 0.0, 23.063879586756233, 0.0, 0.0, 23.063879586756233] Relaxed Cell: [[ 2.30597555e+01 0.00000000e+00 0.00000000e+00] [-1.66089899e-05 2.30597559e+01 0.00000000e+00] [ 1.34745972e-05 1.22022486e-05 2.30597570e+01]] Unrelaxed Cell: [[23.06387959 0. 0. ] [ 0. 23.06387959 0. ] [ 0. 0. 23.06387959]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.881312790100992, 2.881312790098491, 2.881312790076663] Formation Energy By Size: [2.6922008647768507, 2.692100614883657, 2.6920438151428243] Relaxation Volume By Size: [6.586148806573874, 6.579485153059977, 6.569525626162431] [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: [2.88131279 2.88131279] Fitting Results: (array([2.88131279e+00, 7.42008442e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.69220086 2.69210061] Fitting Results: (array([2.69196291, 0.02974447]), 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: [6.58614881 6.57948515] Fitting Results: (array([6.57033178, 1.97712797]), 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: [2.88131279 2.88131279] Fitting Results: (array([2.88131279e+00, 1.27338332e-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: [2.69210061 2.69204382] Fitting Results: (array([2.69194721, 0.03313527]), 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: [6.57948515 6.56952563] Fitting Results: (array([6.55258659, 5.81008999]), 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: [2.88131279 2.88131279 2.88131279] Fitting Results: (array([2.88131279e+00, 4.22289436e-09]), array([1.19543855e-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: [2.69220086 2.69210061 2.69204382] Fitting Results: (array([2.69195587, 0.0307287 ]), array([9.55828405e-12]), 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: [6.58614881 6.57948515 6.56952563] Fitting Results: (array([6.56237666, 3.08969883]), array([1.22136586e-05]), 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: [2.88131279 2.88131279 2.88131279] Fitting Results: (array([ 2.88131279e+00, 7.70477176e-08, -3.10453232e-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: [2.69220086 2.69210061 2.69204382] Fitting Results: (array([ 2.69193075, 0.05132104, -0.08778545]), 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: [6.58614881 6.57948515 6.56952563] Fitting Results: (array([ 6.53398276, 26.36732546, -99.23284525]), 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: [2.88131279 2.88131279 2.88131279] Fitting Results: (array([ 2.88131279e+00, 4.20720204e-08, -7.27781972e-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: [2.69220086 2.69210061 2.69204382] Fitting Results: (array([ 2.69193527, 0.04143112, -0.20579159]), 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: [6.58614881 6.57948515 6.56952563] Fitting Results: (array([ 6.53908759, 15.18774158, -232.62723176]), 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: [2.88131279 2.88131279 2.88131279] Fitting Results: (array([ 2.88131279e+00, 3.05282707e-08, -2.35842949e-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: [2.69220086 2.69210061 2.69204382] Fitting Results: (array([ 2.69193821, 0.03816695, -0.66688237]), 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: [6.58614881 6.57948515 6.56952563] Fitting Results: (array([ 6.54241159, 11.49791325, -753.84516886]), 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: [[2.8813127900950555, 2.8813127900395377], [2.881312790070168], [2.8813127899813358], [2.881312789997306], [2.8813127900077062]] Formation Energy Fits By Size: [[2.6919629089864126, 2.691947210859204], [2.691955871554104], [2.691930753145193], [2.691935269089765], [2.691938209639474]] Relaxation Volume Fits By Size: [[6.570331782848581, 6.55258658828944], [6.56237665521673], [6.533982755283887], [6.539087588107162], [6.5424115914092]] [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" 2.8813127900395377 "source-unit" "eV" "source-std-uncert-value" 4.580133463975106e-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" 3.294839940965176 "source-unit" "angstrom" } "host-b" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "host-c" { "source-value" 3.294839940965176 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.509978372195815 "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" 3.294839940965176 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.294839940965176 "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" [ "Nb" ] } } { "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" 2.691947210859204 "source-unit" "eV" "source-std-uncert-value" 1.708314880276313e-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" [ "bcc" ] } "host-a" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "host-b" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "host-c" { "source-value" 3.294839940965176 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.509978372195815 "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" 3.294839940965176 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.294839940965176 "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" [ "Nb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.55258658828944 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02091536252362605 } "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" 3.294839940965176 "source-unit" "angstrom" } "host-b" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "host-c" { "source-value" 3.294839940965176 "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" [ "Nb" ] } } ]