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: Mo bcc Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_004 [3.158251941204071] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.79125971 0. 0. ] [ 0. 15.79125971 0. ] [ 0. 0. 15.79125971]] Unrelaxed Cell Vector: [15.791259706020355, 0.0, 15.791259706020355, 0.0, 0.0, 15.791259706020355] Unrelaxed Cell Energy: -1595.0203929322197 Energy of Unrelaxed Cell With Vacancy: -1595.0203929322197 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:30 -1582.260230* 1.5254 FIRE: 1 13:44:30 -1582.450345* 1.2951 FIRE: 2 13:44:30 -1582.732491* 0.9168 FIRE: 3 13:44:30 -1583.013018* 0.5446 FIRE: 4 13:44:30 -1583.259940* 0.5355 FIRE: 5 13:44:30 -1583.459981* 0.4149 FIRE: 6 13:44:30 -1583.595430* 0.2854 FIRE: 7 13:44:30 -1583.668424* 0.3243 FIRE: 8 13:44:30 -1583.703339* 0.3565 FIRE: 9 13:44:30 -1583.716255* 0.3368 FIRE: 10 13:44:30 -1583.739834* 0.2989 FIRE: 11 13:44:30 -1583.770071* 0.2458 FIRE: 12 13:44:30 -1583.802088* 0.2192 FIRE: 13 13:44:30 -1583.831172* 0.1834 FIRE: 14 13:44:30 -1583.853730* 0.1363 FIRE: 15 13:44:30 -1583.867934* 0.0852 FIRE: 16 13:44:30 -1583.874088* 0.0918 FIRE: 17 13:44:30 -1583.871893* 0.0944 FIRE: 18 13:44:30 -1583.872285* 0.0939 FIRE: 19 13:44:30 -1583.873041* 0.0929 FIRE: 20 13:44:30 -1583.874110* 0.0912 FIRE: 21 13:44:30 -1583.875419* 0.0890 FIRE: 22 13:44:30 -1583.876881* 0.0860 FIRE: 23 13:44:30 -1583.878403* 0.0822 FIRE: 24 13:44:30 -1583.879892* 0.0774 FIRE: 25 13:44:30 -1583.881400* 0.0707 FIRE: 26 13:44:30 -1583.882793* 0.0616 FIRE: 27 13:44:30 -1583.883916* 0.0492 FIRE: 28 13:44:30 -1583.884642* 0.0327 FIRE: 29 13:44:30 -1583.884944* 0.0315 FIRE: 30 13:44:30 -1583.884968* 0.0311 FIRE: 31 13:44:30 -1583.885015* 0.0305 FIRE: 32 13:44:30 -1583.885083* 0.0295 FIRE: 33 13:44:30 -1583.885170* 0.0282 FIRE: 34 13:44:30 -1583.885271* 0.0266 FIRE: 35 13:44:30 -1583.885383* 0.0248 FIRE: 36 13:44:30 -1583.885501* 0.0227 FIRE: 37 13:44:30 -1583.885636* 0.0202 FIRE: 38 13:44:30 -1583.885782* 0.0172 FIRE: 39 13:44:30 -1583.885937* 0.0162 FIRE: 40 13:44:30 -1583.886093* 0.0170 FIRE: 41 13:44:30 -1583.886247* 0.0174 FIRE: 42 13:44:30 -1583.886398* 0.0172 FIRE: 43 13:44:30 -1583.886550* 0.0162 FIRE: 44 13:44:30 -1583.886708* 0.0142 FIRE: 45 13:44:30 -1583.886871* 0.0111 FIRE: 46 13:44:30 -1583.887029* 0.0115 FIRE: 47 13:44:30 -1583.887155* 0.0113 FIRE: 48 13:44:30 -1583.887220* 0.0079 FIRE: 49 13:44:30 -1583.887200* 0.0060 FIRE: 50 13:44:30 -1583.887203* 0.0058 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.746901 Iterations: 362 Function evaluations: 660 Current VFE: 4.746900908771067 Energy of Supercell: -1595.0203929322197 Unrelaxed Cell Volume: 3937.7698393808882 Current Relaxed Cell Volume: 3932.5059093666882 Current Relaxation Volume: 5.263930014200014 Current Cell: [[1.57842214e+01 0.00000000e+00 0.00000000e+00] [5.84119629e-05 1.57842189e+01 0.00000000e+00] [5.64231150e-05 4.38233549e-05 1.57842199e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:33 -1583.893410* 0.0058 FIRE: 1 13:44:34 -1583.893423* 0.0050 FIRE: 2 13:44:34 -1583.893437* 0.0034 FIRE: 3 13:44:34 -1583.893444* 0.0025 FIRE: 4 13:44:34 -1583.893444* 0.0033 FIRE: 5 13:44:34 -1583.893445* 0.0031 FIRE: 6 13:44:34 -1583.893446* 0.0027 FIRE: 7 13:44:34 -1583.893448* 0.0022 FIRE: 8 13:44:34 -1583.893450* 0.0016 FIRE: 9 13:44:34 -1583.893452* 0.0012 FIRE: 10 13:44:34 -1583.893453* 0.0014 FIRE: 11 13:44:34 -1583.893453* 0.0015 FIRE: 12 13:44:34 -1583.893453* 0.0015 FIRE: 13 13:44:34 -1583.893454* 0.0014 FIRE: 14 13:44:34 -1583.893455* 0.0013 FIRE: 15 13:44:34 -1583.893456* 0.0010 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.746855 Iterations: 238 Function evaluations: 472 Current VFE: 4.746855407234534 Energy of Supercell: -1595.0203929322197 Unrelaxed Cell Volume: 3937.7698393808882 Current Relaxed Cell Volume: 3932.5050855171758 Current Relaxation Volume: 5.264753863712485 Current Cell: [[1.57842202e+01 0.00000000e+00 0.00000000e+00] [7.19754561e-07 1.57842175e+01 0.00000000e+00] [2.97042563e-07 3.77287186e-07 1.57842192e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:36 -1583.893456* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.746855 Iterations: 134 Function evaluations: 317 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:38 -1583.893456* 0.0010 FIRE: 1 13:44:38 -1583.893456* 0.0008 FIRE: 2 13:44:38 -1583.893457* 0.0005 FIRE: 3 13:44:38 -1583.893457* 0.0005 FIRE: 4 13:44:38 -1583.893457* 0.0005 FIRE: 5 13:44:38 -1583.893457* 0.0004 FIRE: 6 13:44:38 -1583.893457* 0.0004 FIRE: 7 13:44:38 -1583.893457* 0.0003 FIRE: 8 13:44:38 -1583.893457* 0.0003 FIRE: 9 13:44:38 -1583.893458* 0.0003 FIRE: 10 13:44:38 -1583.893458* 0.0003 FIRE: 11 13:44:38 -1583.893458* 0.0003 FIRE: 12 13:44:38 -1583.893458* 0.0003 FIRE: 13 13:44:38 -1583.893458* 0.0003 FIRE: 14 13:44:38 -1583.893458* 0.0002 FIRE: 15 13:44:38 -1583.893458* 0.0001 FIRE: 16 13:44:38 -1583.893458* 0.0001 FIRE: 17 13:44:38 -1583.893458* 0.0001 FIRE: 18 13:44:38 -1583.893458* 0.0001 FIRE: 19 13:44:38 -1583.893458* 0.0001 FIRE: 20 13:44:38 -1583.893458* 0.0001 Optimization terminated successfully. Current function value: 4.746853 Iterations: 146 Function evaluations: 393 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 4.746853471787745 Vacancy Formation Energy (unrelaxed): 6.380081571730443 Unrelaxed Cell Volume: 3937.7698393808882 Relaxed Cell Volume: 3932.5050855171758 Relaxation Volume: 5.264753863712485 Relaxed Cell Vector: [15.784220748845472, 7.073580469157398e-07, 15.784218924042095, 3.0163882759169113e-07, 3.874432354291791e-07, 15.784219117303024] Unrelaxed Cell Vector: [15.791259706020355, 0.0, 15.791259706020355, 0.0, 0.0, 15.791259706020355] Relaxed Cell: [[1.57842207e+01 0.00000000e+00 0.00000000e+00] [7.07358047e-07 1.57842189e+01 0.00000000e+00] [3.01638828e-07 3.87443235e-07 1.57842191e+01]] Unrelaxed Cell: [[15.79125971 0. 0. ] [ 0. 15.79125971 0. ] [ 0. 0. 15.79125971]] Supercell Size: 6 Unrelaxed Cell: [[18.94951165 0. 0. ] [ 0. 18.94951165 0. ] [ 0. 0. 18.94951165]] Unrelaxed Cell Vector: [18.949511647224426, 0.0, 18.949511647224426, 0.0, 0.0, 18.949511647224426] Unrelaxed Cell Energy: -2756.195238987066 Energy of Unrelaxed Cell With Vacancy: -2756.195238987066 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:40 -2743.435076* 1.5254 FIRE: 1 13:44:40 -2743.625190* 1.2951 FIRE: 2 13:44:40 -2743.907333* 0.9168 FIRE: 3 13:44:40 -2744.187852* 0.5445 FIRE: 4 13:44:40 -2744.434766* 0.5355 FIRE: 5 13:44:40 -2744.634782* 0.4150 FIRE: 6 13:44:40 -2744.770164* 0.2864 FIRE: 7 13:44:40 -2744.843168* 0.3246 FIRE: 8 13:44:40 -2744.878611* 0.3573 FIRE: 9 13:44:40 -2744.891772* 0.3377 FIRE: 10 13:44:40 -2744.915970* 0.2999 FIRE: 11 13:44:40 -2744.947455* 0.2469 FIRE: 12 13:44:40 -2744.981704* 0.2191 FIRE: 13 13:44:40 -2745.014423* 0.1837 FIRE: 14 13:44:40 -2745.042395* 0.1376 FIRE: 15 13:44:40 -2745.063932* 0.0858 FIRE: 16 13:44:40 -2745.079929* 0.0954 FIRE: 17 13:44:40 -2745.089026* 0.0894 FIRE: 18 13:44:40 -2745.091219* 0.1666 FIRE: 19 13:44:40 -2745.091870* 0.1642 FIRE: 20 13:44:40 -2745.093132* 0.1595 FIRE: 21 13:44:40 -2745.094928* 0.1524 FIRE: 22 13:44:40 -2745.097149* 0.1433 FIRE: 23 13:44:40 -2745.099667* 0.1322 FIRE: 24 13:44:40 -2745.102342* 0.1194 FIRE: 25 13:44:40 -2745.105038* 0.1051 FIRE: 26 13:44:40 -2745.107892* 0.0880 FIRE: 27 13:44:40 -2745.110736* 0.0681 FIRE: 28 13:44:40 -2745.113373* 0.0503 FIRE: 29 13:44:40 -2745.115636* 0.0449 FIRE: 30 13:44:40 -2745.117487* 0.0381 FIRE: 31 13:44:40 -2745.119072* 0.0333 FIRE: 32 13:44:40 -2745.120656* 0.0348 FIRE: 33 13:44:40 -2745.122450* 0.0419 FIRE: 34 13:44:40 -2745.124390* 0.0402 FIRE: 35 13:44:40 -2745.126024* 0.0293 FIRE: 36 13:44:40 -2745.126707* 0.0159 FIRE: 37 13:44:40 -2745.126777* 0.0154 FIRE: 38 13:44:40 -2745.126907* 0.0145 FIRE: 39 13:44:40 -2745.127080* 0.0131 FIRE: 40 13:44:40 -2745.127274* 0.0114 FIRE: 41 13:44:40 -2745.127464* 0.0107 FIRE: 42 13:44:40 -2745.127629* 0.0103 FIRE: 43 13:44:40 -2745.127754* 0.0096 FIRE: 44 13:44:40 -2745.127835* 0.0083 FIRE: 45 13:44:40 -2745.127855* 0.0060 FIRE: 46 13:44:40 -2745.127856* 0.0059 FIRE: 47 13:44:40 -2745.127858* 0.0057 FIRE: 48 13:44:40 -2745.127862* 0.0054 FIRE: 49 13:44:40 -2745.127866* 0.0051 FIRE: 50 13:44:40 -2745.127871* 0.0047 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.683512 Iterations: 425 Function evaluations: 771 Current VFE: 4.68351183910363 Energy of Supercell: -2756.195238987066 Unrelaxed Cell Volume: 6804.46628245018 Current Relaxed Cell Volume: 6799.078499737784 Current Relaxation Volume: 5.387782712396074 Current Cell: [[ 1.89445196e+01 0.00000000e+00 0.00000000e+00] [-1.34870077e-05 1.89445006e+01 0.00000000e+00] [ 4.03302874e-05 4.90049926e-05 1.89445065e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:45 -2745.131646* 0.0035 FIRE: 1 13:44:45 -2745.131652* 0.0026 FIRE: 2 13:44:45 -2745.131660* 0.0018 FIRE: 3 13:44:45 -2745.131666* 0.0013 FIRE: 4 13:44:45 -2745.131669* 0.0015 FIRE: 5 13:44:45 -2745.131669* 0.0014 FIRE: 6 13:44:45 -2745.131670* 0.0013 FIRE: 7 13:44:45 -2745.131670* 0.0012 FIRE: 8 13:44:45 -2745.131671* 0.0011 FIRE: 9 13:44:45 -2745.131672* 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.683486 Iterations: 288 Function evaluations: 548 Current VFE: 4.683485502780513 Energy of Supercell: -2756.195238987066 Unrelaxed Cell Volume: 6804.46628245018 Current Relaxed Cell Volume: 6799.080258978034 Current Relaxation Volume: 5.386023472146007 Current Cell: [[ 1.89445120e+01 0.00000000e+00 0.00000000e+00] [ 2.55912134e-07 1.89445088e+01 0.00000000e+00] [-1.06642882e-07 6.28740969e-08 1.89445108e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:54 -2745.131672* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.683486 Iterations: 118 Function evaluations: 299 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:59 -2745.131672* 0.0009 FIRE: 1 13:44:59 -2745.131672* 0.0009 FIRE: 2 13:44:59 -2745.131673* 0.0008 FIRE: 3 13:44:59 -2745.131674* 0.0007 FIRE: 4 13:44:59 -2745.131675* 0.0007 FIRE: 5 13:44:59 -2745.131676* 0.0006 FIRE: 6 13:44:59 -2745.131677* 0.0005 FIRE: 7 13:44:59 -2745.131678* 0.0004 FIRE: 8 13:44:59 -2745.131679* 0.0002 FIRE: 9 13:44:59 -2745.131679* 0.0001 FIRE: 10 13:44:59 -2745.131679* 0.0001 FIRE: 11 13:44:59 -2745.131679* 0.0001 FIRE: 12 13:44:59 -2745.131679* 0.0001 FIRE: 13 13:44:59 -2745.131679* 0.0001 FIRE: 14 13:44:59 -2745.131679* 0.0001 FIRE: 15 13:44:59 -2745.131679* 0.0001 FIRE: 16 13:44:59 -2745.131679* 0.0001 FIRE: 17 13:45:00 -2745.131679* 0.0001 FIRE: 18 13:45:00 -2745.131679* 0.0001 FIRE: 19 13:45:00 -2745.131679* 0.0001 FIRE: 20 13:45:00 -2745.131679* 0.0000 Optimization terminated successfully. Current function value: 4.683478 Iterations: 171 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 4.683478366426243 Vacancy Formation Energy (unrelaxed): 6.380081571733172 Unrelaxed Cell Volume: 6804.46628245018 Relaxed Cell Volume: 6799.080258978034 Relaxation Volume: 5.386023472146007 Relaxed Cell Vector: [18.944512056887405, 2.5899397753054284e-07, 18.944509455712968, -1.0711756143834792e-07, 6.533732928332388e-08, 18.9445131422941] Unrelaxed Cell Vector: [18.949511647224426, 0.0, 18.949511647224426, 0.0, 0.0, 18.949511647224426] Relaxed Cell: [[ 1.89445121e+01 0.00000000e+00 0.00000000e+00] [ 2.58993978e-07 1.89445095e+01 0.00000000e+00] [-1.07117561e-07 6.53373293e-08 1.89445131e+01]] Unrelaxed Cell: [[18.94951165 0. 0. ] [ 0. 18.94951165 0. ] [ 0. 0. 18.94951165]] Supercell Size: 7 Unrelaxed Cell: [[22.10776359 0. 0. ] [ 0. 22.10776359 0. ] [ 0. 0. 22.10776359]] Unrelaxed Cell Vector: [22.107763588428497, 0.0, 22.107763588428497, 0.0, 0.0, 22.107763588428497] Unrelaxed Cell Energy: -4376.7359582063755 Energy of Unrelaxed Cell With Vacancy: -4376.7359582063755 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:06 -4363.975795* 1.5254 FIRE: 1 13:45:06 -4364.165910* 1.2951 FIRE: 2 13:45:06 -4364.448052* 0.9168 FIRE: 3 13:45:06 -4364.728571* 0.5445 FIRE: 4 13:45:06 -4364.975481* 0.5355 FIRE: 5 13:45:06 -4365.175490* 0.4150 FIRE: 6 13:45:06 -4365.310857* 0.2864 FIRE: 7 13:45:06 -4365.383836* 0.3246 FIRE: 8 13:45:06 -4365.419243* 0.3574 FIRE: 9 13:45:06 -4365.432406* 0.3377 FIRE: 10 13:45:06 -4365.456610* 0.2999 FIRE: 11 13:45:06 -4365.488106* 0.2469 FIRE: 12 13:45:06 -4365.522385* 0.2191 FIRE: 13 13:45:06 -4365.555189* 0.1837 FIRE: 14 13:45:06 -4365.583400* 0.1376 FIRE: 15 13:45:06 -4365.605532* 0.0860 FIRE: 16 13:45:06 -4365.622993* 0.0959 FIRE: 17 13:45:06 -4365.635239* 0.0910 FIRE: 18 13:45:06 -4365.643036* 0.1639 FIRE: 19 13:45:06 -4365.648754* 0.2283 FIRE: 20 13:45:06 -4365.655783* 0.2520 FIRE: 21 13:45:06 -4365.666132* 0.2206 FIRE: 22 13:45:06 -4365.677814* 0.1339 FIRE: 23 13:45:06 -4365.686185* 0.0797 FIRE: 24 13:45:06 -4365.689382* 0.0754 FIRE: 25 13:45:06 -4365.691074* 0.0655 FIRE: 26 13:45:06 -4365.694029* 0.0477 FIRE: 27 13:45:06 -4365.697541* 0.0332 FIRE: 28 13:45:06 -4365.700872* 0.0282 FIRE: 29 13:45:06 -4365.703482* 0.0302 FIRE: 30 13:45:06 -4365.705167* 0.0478 FIRE: 31 13:45:06 -4365.706004* 0.0539 FIRE: 32 13:45:06 -4365.706180* 0.0467 FIRE: 33 13:45:06 -4365.706236* 0.0454 FIRE: 34 13:45:06 -4365.706344* 0.0429 FIRE: 35 13:45:06 -4365.706494* 0.0393 FIRE: 36 13:45:06 -4365.706673* 0.0346 FIRE: 37 13:45:06 -4365.706867* 0.0290 FIRE: 38 13:45:06 -4365.707060* 0.0227 FIRE: 39 13:45:06 -4365.707239* 0.0160 FIRE: 40 13:45:06 -4365.707406* 0.0098 FIRE: 41 13:45:06 -4365.707542* 0.0076 FIRE: 42 13:45:06 -4365.707629* 0.0078 FIRE: 43 13:45:06 -4365.707664* 0.0145 FIRE: 44 13:45:06 -4365.707666* 0.0143 FIRE: 45 13:45:06 -4365.707672* 0.0139 FIRE: 46 13:45:06 -4365.707679* 0.0133 FIRE: 47 13:45:06 -4365.707689* 0.0126 FIRE: 48 13:45:06 -4365.707701* 0.0117 FIRE: 49 13:45:06 -4365.707713* 0.0106 FIRE: 50 13:45:06 -4365.707727* 0.0095 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.645711 Iterations: 336 Function evaluations: 625 Current VFE: 4.64571064611664 Energy of Supercell: -4376.7359582063755 Unrelaxed Cell Volume: 10805.240439261168 Current Relaxed Cell Volume: 10799.787243062843 Current Relaxation Volume: 5.453196198324804 Current Cell: [[2.21040383e+01 0.00000000e+00 0.00000000e+00] [3.18528016e-05 2.21040487e+01 0.00000000e+00] [2.49050242e-05 1.18162602e-05 2.21040445e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:16 -4365.710166* 0.0082 FIRE: 1 13:45:16 -4365.710187* 0.0069 FIRE: 2 13:45:16 -4365.710221* 0.0046 FIRE: 3 13:45:16 -4365.710263* 0.0046 FIRE: 4 13:45:16 -4365.710307* 0.0049 FIRE: 5 13:45:16 -4365.710353* 0.0045 FIRE: 6 13:45:16 -4365.710399* 0.0039 FIRE: 7 13:45:16 -4365.710442* 0.0033 FIRE: 8 13:45:16 -4365.710481* 0.0021 FIRE: 9 13:45:16 -4365.710508* 0.0026 FIRE: 10 13:45:16 -4365.710518* 0.0014 FIRE: 11 13:45:16 -4365.710518* 0.0013 FIRE: 12 13:45:17 -4365.710520* 0.0012 FIRE: 13 13:45:17 -4365.710521* 0.0011 FIRE: 14 13:45:17 -4365.710522* 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.645355 Iterations: 296 Function evaluations: 553 Current VFE: 4.64535468435588 Energy of Supercell: -4376.7359582063755 Unrelaxed Cell Volume: 10805.240439261168 Current Relaxed Cell Volume: 10799.79566225889 Current Relaxation Volume: 5.444777002277988 Current Cell: [[2.21040494e+01 0.00000000e+00 0.00000000e+00] [4.13011999e-07 2.21040465e+01 0.00000000e+00] [3.48100861e-07 8.42558618e-08 2.21040528e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:22 -4365.710522* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.645355 Iterations: 134 Function evaluations: 320 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:26 -4365.710522* 0.0009 FIRE: 1 13:45:26 -4365.710522* 0.0008 FIRE: 2 13:45:26 -4365.710523* 0.0005 FIRE: 3 13:45:26 -4365.710523* 0.0005 FIRE: 4 13:45:26 -4365.710524* 0.0004 FIRE: 5 13:45:26 -4365.710524* 0.0003 FIRE: 6 13:45:26 -4365.710525* 0.0003 FIRE: 7 13:45:26 -4365.710525* 0.0003 FIRE: 8 13:45:26 -4365.710525* 0.0002 FIRE: 9 13:45:26 -4365.710525* 0.0001 FIRE: 10 13:45:26 -4365.710525* 0.0001 FIRE: 11 13:45:26 -4365.710525* 0.0001 FIRE: 12 13:45:26 -4365.710525* 0.0001 FIRE: 13 13:45:26 -4365.710525* 0.0001 FIRE: 14 13:45:26 -4365.710525* 0.0001 FIRE: 15 13:45:26 -4365.710525* 0.0001 FIRE: 16 13:45:26 -4365.710525* 0.0001 FIRE: 17 13:45:26 -4365.710525* 0.0001 FIRE: 18 13:45:26 -4365.710525* 0.0000 FIRE: 19 13:45:26 -4365.710525* 0.0000 FIRE: 20 13:45:26 -4365.710525* 0.0000 Optimization terminated successfully. Current function value: 4.645351 Iterations: 167 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 4.645351421023406 Vacancy Formation Energy (unrelaxed): 6.380081571716801 Unrelaxed Cell Volume: 10805.240439261168 Relaxed Cell Volume: 10799.79566225889 Relaxation Volume: 5.444777002277988 Relaxed Cell Vector: [22.104049068273007, 4.1691533063993636e-07, 22.10404988476317, 3.530237413665119e-07, 8.530577078093941e-08, 22.104052127032297] Unrelaxed Cell Vector: [22.107763588428497, 0.0, 22.107763588428497, 0.0, 0.0, 22.107763588428497] Relaxed Cell: [[2.21040491e+01 0.00000000e+00 0.00000000e+00] [4.16915331e-07 2.21040499e+01 0.00000000e+00] [3.53023741e-07 8.53057708e-08 2.21040521e+01]] Unrelaxed Cell: [[22.10776359 0. 0. ] [ 0. 22.10776359 0. ] [ 0. 0. 22.10776359]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [6.380081571730443, 6.380081571733172, 6.380081571716801] Formation Energy By Size: [4.746853471787745, 4.683478366426243, 4.645351421023406] Relaxation Volume By Size: [5.264753863712485, 5.386023472146007, 5.444777002277988] [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: [6.38008157 6.38008157] Fitting Results: (array([ 6.38008157e+00, -8.09836434e-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: [4.74685347 4.68347837] Fitting Results: (array([ 4.59642465, 18.80360269]), 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: [5.26475386 5.38602347] Fitting Results: (array([ 5.5526026 , -35.98109261]), 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: [6.38008157 6.38008157] Fitting Results: (array([6.38008157e+00, 9.55074130e-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: [4.68347837 4.64535142] Fitting Results: (array([ 4.58050559, 22.24211914]), 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: [5.38602347 5.444777 ] Fitting Results: (array([ 5.54470427, -34.2750515 ]), 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: [6.38008157 6.38008157 6.38008157] Fitting Results: (array([6.38008157e+00, 2.19746232e-09]), array([8.92262295e-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: [4.74685347 4.68347837 4.64535142] Fitting Results: (array([ 4.58928818, 19.8016802 ]), array([9.82921774e-06]), 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: [5.26475386 5.38602347 5.444777 ] Fitting Results: (array([ 5.5490618 , -35.48589031]), array([2.4196677e-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: [6.38008157 6.38008157 6.38008157] Fitting Results: (array([ 6.38008157e+00, 6.51136038e-08, -2.68212384e-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: [4.74685347 4.68347837 4.64535142] Fitting Results: (array([ 4.56381626, 40.68383391, -89.02091092]), 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: [5.26475386 5.38602347 5.444777 ] Fitting Results: (array([ 5.53642375, -25.12508115, -44.16827316]), 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: [6.38008157 6.38008157 6.38008157] Fitting Results: (array([ 6.38008157e+00, 3.48967655e-08, -6.28758596e-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: [4.74685347 4.68347837 4.64535142] Fitting Results: (array([ 4.56839576, 30.65472774, -208.68783944]), 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: [5.26475386 5.38602347 5.444777 ] Fitting Results: (array([ 5.5386959 , -30.10108394, -103.54175668]), 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: [6.38008157 6.38008157 6.38008157] Fitting Results: (array([ 6.38008157e+00, 2.49236800e-08, -2.03753716e-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: [4.74685347 4.68347837 4.64535142] Fitting Results: (array([ 4.57137769, 27.34461526, -676.26785726]), 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: [5.26475386 5.38602347 5.444777 ] Fitting Results: (array([ 5.5401754 , -31.74341663, -335.53446198]), 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: [[6.380081571736921, 6.380081571688956], [6.3800815717154205], [6.380081571638672], [6.380081571652472], [6.380081571661457]] Formation Energy Fits By Size: [[4.596424650270334, 4.580505592621732], [4.589288175381238], [4.563816257990129], [4.56839575852642], [4.571377692593863]] Relaxation Volume Fits By Size: [[5.552602604609636, 5.544704266124507], [5.549061798645558], [5.536423749970737], [5.538695897363309], [5.540175402314224]] [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" 6.380081571688956 "source-unit" "eV" "source-std-uncert-value" 3.263332473967205e-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" 3.158251941204071 "source-unit" "angstrom" } "host-b" { "source-value" 3.158251941204071 "source-unit" "angstrom" } "host-c" { "source-value" 3.158251941204071 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.380081571728697 "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" 3.158251941204071 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.158251941204071 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.158251941204071 "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" [ "Mo" ] } } { "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" 4.580505592621732 "source-unit" "eV" "source-std-uncert-value" 0.01668933495064906 } "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" 3.158251941204071 "source-unit" "angstrom" } "host-b" { "source-value" 3.158251941204071 "source-unit" "angstrom" } "host-c" { "source-value" 3.158251941204071 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.380081571728697 "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" 3.158251941204071 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.158251941204071 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.158251941204071 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.544704266124507 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008357873204053018 } "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" 3.158251941204071 "source-unit" "angstrom" } "host-b" { "source-value" 3.158251941204071 "source-unit" "angstrom" } "host-c" { "source-value" 3.158251941204071 "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" [ "Mo" ] } } ]