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: Si diamond Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 [5.430999979376793] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29299994 0. 0. ] [ 0. 16.29299994 0. ] [ 0. 0. 16.29299994]] Unrelaxed Cell Vector: [16.29299993813038, 0.0, 16.29299993813038, 0.0, 0.0, 16.29299993813038] Unrelaxed Cell Energy: -1000.080000144157 Energy of Unrelaxed Cell With Vacancy: -1000.080000144157 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:14 -991.405584* 1.3060 FIRE: 1 16:15:14 -991.529167* 1.0192 FIRE: 2 16:15:14 -991.634269* 0.5969 FIRE: 3 16:15:15 -991.668356* 0.4936 FIRE: 4 16:15:15 -991.678504* 0.4499 FIRE: 5 16:15:15 -991.695512* 0.3679 FIRE: 6 16:15:15 -991.714419* 0.3541 FIRE: 7 16:15:16 -991.731085* 0.4117 FIRE: 8 16:15:17 -991.744361* 0.4635 FIRE: 9 16:15:17 -991.756240* 0.4981 FIRE: 10 16:15:18 -991.769555* 0.5088 FIRE: 11 16:15:19 -991.787618* 0.4909 FIRE: 12 16:15:20 -991.810508* 0.4404 FIRE: 13 16:15:20 -991.836187* 0.3617 FIRE: 14 16:15:21 -991.862525* 0.2711 FIRE: 15 16:15:21 -991.889360* 0.1944 FIRE: 16 16:15:21 -991.918124* 0.1695 FIRE: 17 16:15:22 -991.951105* 0.1455 FIRE: 18 16:15:22 -991.988155* 0.1588 FIRE: 19 16:15:22 -992.025824* 0.1704 FIRE: 20 16:15:23 -992.066726* 0.1688 FIRE: 21 16:15:23 -992.107183* 0.1407 FIRE: 22 16:15:24 -992.140114* 0.0701 FIRE: 23 16:15:24 -992.154571* 0.0752 FIRE: 24 16:15:24 -992.156380* 0.0523 FIRE: 25 16:15:25 -992.157977* 0.0429 FIRE: 26 16:15:25 -992.158370* 0.0583 FIRE: 27 16:15:25 -992.158546* 0.0537 FIRE: 28 16:15:26 -992.158840* 0.0451 FIRE: 29 16:15:26 -992.159160* 0.0336 FIRE: 30 16:15:26 -992.159430* 0.0223 FIRE: 31 16:15:27 -992.159623* 0.0256 FIRE: 32 16:15:27 -992.159782* 0.0288 FIRE: 33 16:15:28 -992.159968* 0.0304 FIRE: 34 16:15:28 -992.160241* 0.0280 FIRE: 35 16:15:28 -992.160598* 0.0211 FIRE: 36 16:15:29 -992.160962* 0.0164 FIRE: 37 16:15:29 -992.161241* 0.0203 FIRE: 38 16:15:29 -992.161443* 0.0172 FIRE: 39 16:15:30 -992.161631* 0.0112 FIRE: 40 16:15:30 -992.161755* 0.0101 FIRE: 41 16:15:31 -992.161739* 0.0135 FIRE: 42 16:15:31 -992.161756* 0.0119 FIRE: 43 16:15:31 -992.161783* 0.0091 FIRE: 44 16:15:31 -992.161807* 0.0056 FIRE: 45 16:15:32 -992.161822* 0.0049 FIRE: 46 16:15:32 -992.161826* 0.0067 FIRE: 47 16:15:32 -992.161827* 0.0065 FIRE: 48 16:15:33 -992.161829* 0.0063 FIRE: 49 16:15:33 -992.161831* 0.0058 FIRE: 50 16:15:34 -992.161834* 0.0053 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.270628 Iterations: 515 Function evaluations: 882 Current VFE: 3.270627915784644 Energy of Supercell: -1000.080000144157 Unrelaxed Cell Volume: 4325.169856484929 Current Relaxed Cell Volume: 4309.381653989173 Current Relaxation Volume: 15.788202495756195 Current Cell: [[ 1.62731510e+01 0.00000000e+00 0.00000000e+00] [-8.67848425e-09 1.62731509e+01 0.00000000e+00] [-4.68698135e-08 -1.06593710e-07 1.62731509e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:16 -992.179372* 0.0143 FIRE: 1 16:19:16 -992.179391* 0.0134 FIRE: 2 16:19:16 -992.179416* 0.0118 FIRE: 3 16:19:16 -992.179446* 0.0099 FIRE: 4 16:19:16 -992.179482* 0.0080 FIRE: 5 16:19:17 -992.179512* 0.0065 FIRE: 6 16:19:17 -992.179536* 0.0051 FIRE: 7 16:19:17 -992.179555* 0.0037 FIRE: 8 16:19:17 -992.179565* 0.0026 FIRE: 9 16:19:17 -992.179568* 0.0016 FIRE: 10 16:19:17 -992.179568* 0.0015 FIRE: 11 16:19:18 -992.179569* 0.0012 FIRE: 12 16:19:18 -992.179570* 0.0012 FIRE: 13 16:19:18 -992.179571* 0.0013 FIRE: 14 16:19:18 -992.179573* 0.0013 FIRE: 15 16:19:18 -992.179574* 0.0011 FIRE: 16 16:19:18 -992.179575* 0.0009 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.270423 Iterations: 159 Function evaluations: 346 Current VFE: 3.2704234830513315 Energy of Supercell: -1000.080000144157 Unrelaxed Cell Volume: 4325.169856484929 Current Relaxed Cell Volume: 4309.233150187394 Current Relaxation Volume: 15.936706297535238 Current Cell: [[ 1.62729640e+01 0.00000000e+00 0.00000000e+00] [-8.89924203e-09 1.62729640e+01 0.00000000e+00] [-4.72769299e-08 -1.09542752e-07 1.62729641e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:47 -992.179577* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.270423 Iterations: 110 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:06 -992.179577* 0.0009 FIRE: 1 16:20:06 -992.179577* 0.0007 FIRE: 2 16:20:06 -992.179577* 0.0006 FIRE: 3 16:20:06 -992.179578* 0.0006 FIRE: 4 16:20:06 -992.179579* 0.0005 FIRE: 5 16:20:06 -992.179579* 0.0003 FIRE: 6 16:20:06 -992.179579* 0.0004 FIRE: 7 16:20:06 -992.179580* 0.0003 FIRE: 8 16:20:06 -992.179580* 0.0003 FIRE: 9 16:20:06 -992.179580* 0.0003 FIRE: 10 16:20:06 -992.179580* 0.0002 FIRE: 11 16:20:06 -992.179580* 0.0002 FIRE: 12 16:20:06 -992.179580* 0.0002 FIRE: 13 16:20:06 -992.179580* 0.0002 FIRE: 14 16:20:06 -992.179580* 0.0002 FIRE: 15 16:20:06 -992.179580* 0.0002 FIRE: 16 16:20:07 -992.179580* 0.0002 FIRE: 17 16:20:07 -992.179580* 0.0001 FIRE: 18 16:20:07 -992.179580* 0.0001 FIRE: 19 16:20:07 -992.179580* 0.0001 FIRE: 20 16:20:07 -992.179580* 0.0001 Optimization terminated successfully. Current function value: 3.270420 Iterations: 161 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.2704202485032283 Vacancy Formation Energy (unrelaxed): 4.044416302504487 Unrelaxed Cell Volume: 4325.169856484929 Relaxed Cell Volume: 4309.233150187394 Relaxation Volume: 15.936706297535238 Relaxed Cell Vector: [16.272964300461183, -9.162570078925385e-09, 16.272964302747965, -4.76166268814748e-08, -1.1021316106110035e-07, 16.27296407892218] Unrelaxed Cell Vector: [16.29299993813038, 0.0, 16.29299993813038, 0.0, 0.0, 16.29299993813038] Relaxed Cell: [[ 1.62729643e+01 0.00000000e+00 0.00000000e+00] [-9.16257008e-09 1.62729643e+01 0.00000000e+00] [-4.76166269e-08 -1.10213161e-07 1.62729641e+01]] Unrelaxed Cell: [[16.29299994 0. 0. ] [ 0. 16.29299994 0. ] [ 0. 0. 16.29299994]] Supercell Size: 4 Unrelaxed Cell: [[21.72399992 0. 0. ] [ 0. 21.72399992 0. ] [ 0. 0. 21.72399992]] Unrelaxed Cell Vector: [21.72399991750717, 0.0, 21.72399991750717, 0.0, 0.0, 21.72399991750717] Unrelaxed Cell Energy: -2370.5600003417226 Energy of Unrelaxed Cell With Vacancy: -2370.5600003417226 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:22 -2361.885584* 1.3060 FIRE: 1 16:20:22 -2362.009167* 1.0192 FIRE: 2 16:20:22 -2362.114269* 0.5969 FIRE: 3 16:20:22 -2362.148356* 0.4936 FIRE: 4 16:20:22 -2362.158504* 0.4499 FIRE: 5 16:20:23 -2362.175512* 0.3679 FIRE: 6 16:20:23 -2362.194420* 0.3541 FIRE: 7 16:20:23 -2362.211089* 0.4117 FIRE: 8 16:20:23 -2362.224370* 0.4635 FIRE: 9 16:20:23 -2362.236252* 0.4981 FIRE: 10 16:20:23 -2362.249550* 0.5088 FIRE: 11 16:20:23 -2362.267553* 0.4908 FIRE: 12 16:20:23 -2362.290338* 0.4404 FIRE: 13 16:20:23 -2362.315970* 0.3616 FIRE: 14 16:20:23 -2362.342602* 0.2711 FIRE: 15 16:20:23 -2362.370207* 0.1944 FIRE: 16 16:20:23 -2362.399469* 0.1695 FIRE: 17 16:20:23 -2362.431710* 0.1459 FIRE: 18 16:20:23 -2362.468026* 0.1593 FIRE: 19 16:20:23 -2362.505599* 0.1715 FIRE: 20 16:20:23 -2362.544171* 0.1721 FIRE: 21 16:20:23 -2362.584454* 0.1474 FIRE: 22 16:20:23 -2362.618386* 0.0672 FIRE: 23 16:20:23 -2362.634065* 0.0732 FIRE: 24 16:20:23 -2362.636120* 0.0647 FIRE: 25 16:20:23 -2362.638175* 0.0492 FIRE: 26 16:20:23 -2362.639041* 0.0301 FIRE: 27 16:20:23 -2362.639736* 0.0335 FIRE: 28 16:20:23 -2362.641099* 0.0327 FIRE: 29 16:20:24 -2362.642690* 0.0323 FIRE: 30 16:20:24 -2362.644016* 0.0236 FIRE: 31 16:20:24 -2362.645222* 0.0201 FIRE: 32 16:20:24 -2362.646207* 0.0350 FIRE: 33 16:20:24 -2362.646841* 0.0365 FIRE: 34 16:20:24 -2362.647006* 0.0316 FIRE: 35 16:20:24 -2362.647251* 0.0226 FIRE: 36 16:20:24 -2362.647465* 0.0132 FIRE: 37 16:20:24 -2362.647580* 0.0099 FIRE: 38 16:20:24 -2362.647620* 0.0112 FIRE: 39 16:20:24 -2362.647630* 0.0108 FIRE: 40 16:20:24 -2362.647650* 0.0101 FIRE: 41 16:20:24 -2362.647676* 0.0090 FIRE: 42 16:20:24 -2362.647705* 0.0077 FIRE: 43 16:20:24 -2362.647734* 0.0063 FIRE: 44 16:20:24 -2362.647761* 0.0060 FIRE: 45 16:20:24 -2362.647784* 0.0063 FIRE: 46 16:20:24 -2362.647808* 0.0065 FIRE: 47 16:20:24 -2362.647833* 0.0067 FIRE: 48 16:20:24 -2362.647865* 0.0067 FIRE: 49 16:20:24 -2362.647907* 0.0066 FIRE: 50 16:20:24 -2362.647961* 0.0062 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.274685 Iterations: 554 Function evaluations: 928 Current VFE: 3.2746846820114115 Energy of Supercell: -2370.5600003417226 Unrelaxed Cell Volume: 10252.254474630949 Current Relaxed Cell Volume: 10236.518663634495 Current Relaxation Volume: 15.735810996453438 Current Cell: [[ 2.17128796e+01 0.00000000e+00 0.00000000e+00] [ 7.72164052e-08 2.17128798e+01 0.00000000e+00] [-1.04058580e-07 -1.43776609e-07 2.17128799e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:01 -2362.655316* 0.0134 FIRE: 1 16:21:01 -2362.655354* 0.0124 FIRE: 2 16:21:01 -2362.655407* 0.0108 FIRE: 3 16:21:01 -2362.655472* 0.0091 FIRE: 4 16:21:01 -2362.655560* 0.0080 FIRE: 5 16:21:01 -2362.655656* 0.0074 FIRE: 6 16:21:01 -2362.655746* 0.0067 FIRE: 7 16:21:01 -2362.655834* 0.0051 FIRE: 8 16:21:01 -2362.655919* 0.0025 FIRE: 9 16:21:01 -2362.655990* 0.0033 FIRE: 10 16:21:01 -2362.656041* 0.0017 FIRE: 11 16:21:01 -2362.656058* 0.0028 FIRE: 12 16:21:01 -2362.656060* 0.0021 FIRE: 13 16:21:01 -2362.656062* 0.0015 FIRE: 14 16:21:01 -2362.656063* 0.0019 FIRE: 15 16:21:01 -2362.656063* 0.0019 FIRE: 16 16:21:01 -2362.656064* 0.0018 FIRE: 17 16:21:01 -2362.656064* 0.0018 FIRE: 18 16:21:01 -2362.656064* 0.0017 FIRE: 19 16:21:01 -2362.656065* 0.0016 FIRE: 20 16:21:01 -2362.656065* 0.0014 FIRE: 21 16:21:01 -2362.656066* 0.0013 FIRE: 22 16:21:01 -2362.656066* 0.0012 FIRE: 23 16:21:02 -2362.656067* 0.0012 FIRE: 24 16:21:02 -2362.656068* 0.0011 FIRE: 25 16:21:02 -2362.656068* 0.0010 FIRE: 26 16:21:02 -2362.656069* 0.0009 Relaxation Completed. Steps: 26 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.273930 Iterations: 169 Function evaluations: 371 Current VFE: 3.273930264349474 Energy of Supercell: -2370.5600003417226 Unrelaxed Cell Volume: 10252.254474630949 Current Relaxed Cell Volume: 10236.34092269369 Current Relaxation Volume: 15.913551937259399 Current Cell: [[ 2.17127540e+01 0.00000000e+00 0.00000000e+00] [ 7.90007460e-08 2.17127541e+01 0.00000000e+00] [-1.05175578e-07 -1.42755261e-07 2.17127541e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:16 -2362.656070* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.273930 Iterations: 113 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:27 -2362.656070* 0.0009 FIRE: 1 16:21:27 -2362.656070* 0.0008 FIRE: 2 16:21:27 -2362.656070* 0.0007 FIRE: 3 16:21:27 -2362.656071* 0.0006 FIRE: 4 16:21:27 -2362.656071* 0.0005 FIRE: 5 16:21:27 -2362.656071* 0.0003 FIRE: 6 16:21:27 -2362.656071* 0.0002 FIRE: 7 16:21:27 -2362.656072* 0.0001 FIRE: 8 16:21:27 -2362.656071* 0.0001 FIRE: 9 16:21:27 -2362.656071* 0.0001 FIRE: 10 16:21:27 -2362.656071* 0.0001 FIRE: 11 16:21:27 -2362.656071* 0.0001 FIRE: 12 16:21:27 -2362.656071* 0.0001 FIRE: 13 16:21:27 -2362.656071* 0.0001 FIRE: 14 16:21:27 -2362.656071* 0.0001 FIRE: 15 16:21:27 -2362.656072* 0.0001 FIRE: 16 16:21:27 -2362.656072* 0.0001 FIRE: 17 16:21:27 -2362.656072* 0.0001 FIRE: 18 16:21:27 -2362.656072* 0.0001 FIRE: 19 16:21:27 -2362.656072* 0.0000 FIRE: 20 16:21:27 -2362.656072* 0.0000 Optimization terminated successfully. Current function value: 3.273929 Iterations: 157 Function evaluations: 401 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.2739288207253594 Vacancy Formation Energy (unrelaxed): 4.044416302504942 Unrelaxed Cell Volume: 10252.254474630949 Relaxed Cell Volume: 10236.34092269369 Relaxation Volume: 15.913551937259399 Relaxed Cell Vector: [21.712758247692385, 7.951546131494359e-08, 21.71275872443086, -1.0493174854781476e-07, -1.4593440748117748e-07, 21.712758294030905] Unrelaxed Cell Vector: [21.72399991750717, 0.0, 21.72399991750717, 0.0, 0.0, 21.72399991750717] Relaxed Cell: [[ 2.17127582e+01 0.00000000e+00 0.00000000e+00] [ 7.95154613e-08 2.17127587e+01 0.00000000e+00] [-1.04931749e-07 -1.45934407e-07 2.17127583e+01]] Unrelaxed Cell: [[21.72399992 0. 0. ] [ 0. 21.72399992 0. ] [ 0. 0. 21.72399992]] Supercell Size: 5 Unrelaxed Cell: [[27.1549999 0. 0. ] [ 0. 27.1549999 0. ] [ 0. 0. 27.1549999]] Unrelaxed Cell Vector: [27.154999896883965, 0.0, 27.154999896883965, 0.0, 0.0, 27.154999896883965] Unrelaxed Cell Energy: -4630.000000667527 Energy of Unrelaxed Cell With Vacancy: -4630.000000667527 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:44 -4621.325584* 1.3060 FIRE: 1 16:21:44 -4621.449167* 1.0192 FIRE: 2 16:21:44 -4621.554269* 0.5969 FIRE: 3 16:21:44 -4621.588357* 0.4936 FIRE: 4 16:21:44 -4621.598504* 0.4499 FIRE: 5 16:21:44 -4621.615513* 0.3679 FIRE: 6 16:21:44 -4621.634420* 0.3541 FIRE: 7 16:21:45 -4621.651089* 0.4117 FIRE: 8 16:21:45 -4621.664371* 0.4635 FIRE: 9 16:21:45 -4621.676252* 0.4981 FIRE: 10 16:21:45 -4621.689550* 0.5088 FIRE: 11 16:21:45 -4621.707553* 0.4908 FIRE: 12 16:21:45 -4621.730337* 0.4404 FIRE: 13 16:21:45 -4621.755970* 0.3616 FIRE: 14 16:21:45 -4621.782607* 0.2711 FIRE: 15 16:21:45 -4621.810222* 0.1944 FIRE: 16 16:21:45 -4621.839463* 0.1695 FIRE: 17 16:21:45 -4621.871588* 0.1460 FIRE: 18 16:21:45 -4621.907915* 0.1593 FIRE: 19 16:21:45 -4621.946106* 0.1715 FIRE: 20 16:21:45 -4621.984715* 0.1719 FIRE: 21 16:21:45 -4622.024496* 0.1470 FIRE: 22 16:21:45 -4622.057989* 0.0672 FIRE: 23 16:21:45 -4622.072304* 0.0736 FIRE: 24 16:21:45 -4622.074417* 0.0651 FIRE: 25 16:21:45 -4622.076652* 0.0496 FIRE: 26 16:21:45 -4622.077791* 0.0303 FIRE: 27 16:21:45 -4622.078693* 0.0286 FIRE: 28 16:21:45 -4622.080154* 0.0340 FIRE: 29 16:21:45 -4622.081872* 0.0353 FIRE: 30 16:21:45 -4622.083463* 0.0274 FIRE: 31 16:21:46 -4622.084986* 0.0188 FIRE: 32 16:21:46 -4622.086167* 0.0329 FIRE: 33 16:21:46 -4622.087008* 0.0345 FIRE: 34 16:21:46 -4622.087789* 0.0290 FIRE: 35 16:21:46 -4622.088472* 0.0238 FIRE: 36 16:21:46 -4622.088644* 0.0208 FIRE: 37 16:21:46 -4622.088865* 0.0154 FIRE: 38 16:21:46 -4622.089010* 0.0118 FIRE: 39 16:21:46 -4622.089078* 0.0157 FIRE: 40 16:21:46 -4622.089159* 0.0183 FIRE: 41 16:21:46 -4622.089296* 0.0192 FIRE: 42 16:21:46 -4622.089460* 0.0182 FIRE: 43 16:21:46 -4622.089621* 0.0153 FIRE: 44 16:21:46 -4622.089756* 0.0110 FIRE: 45 16:21:46 -4622.089871* 0.0086 FIRE: 46 16:21:46 -4622.089984* 0.0053 FIRE: 47 16:21:46 -4622.090108* 0.0043 FIRE: 48 16:21:46 -4622.090175* 0.0063 FIRE: 49 16:21:46 -4622.090192* 0.0052 FIRE: 50 16:21:46 -4622.090217* 0.0035 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.275963 Iterations: 371 Function evaluations: 686 Current VFE: 3.2759634221820306 Energy of Supercell: -4630.000000667527 Unrelaxed Cell Volume: 20023.93452076355 Current Relaxed Cell Volume: 20008.087393836602 Current Relaxation Volume: 15.847126926946657 Current Cell: [[2.71478342e+01 0.00000000e+00 0.00000000e+00] [3.52580923e-05 2.71478347e+01 0.00000000e+00] [2.36364003e-05 1.94295676e-05 2.71478345e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:22:19 -4622.094037* 0.0036 FIRE: 1 16:22:19 -4622.094054* 0.0029 FIRE: 2 16:22:19 -4622.094075* 0.0019 FIRE: 3 16:22:19 -4622.094093* 0.0023 FIRE: 4 16:22:19 -4622.094114* 0.0022 FIRE: 5 16:22:19 -4622.094140* 0.0022 FIRE: 6 16:22:19 -4622.094164* 0.0021 FIRE: 7 16:22:19 -4622.094184* 0.0018 FIRE: 8 16:22:19 -4622.094206* 0.0021 FIRE: 9 16:22:19 -4622.094228* 0.0021 FIRE: 10 16:22:19 -4622.094248* 0.0026 FIRE: 11 16:22:19 -4622.094270* 0.0011 FIRE: 12 16:22:19 -4622.094282* 0.0019 FIRE: 13 16:22:19 -4622.094284* 0.0017 FIRE: 14 16:22:19 -4622.094286* 0.0012 FIRE: 15 16:22:19 -4622.094287* 0.0007 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.275714 Iterations: 148 Function evaluations: 339 Current VFE: 3.2757138376800867 Energy of Supercell: -4630.000000667527 Unrelaxed Cell Volume: 20023.93452076355 Current Relaxed Cell Volume: 20008.05345883114 Current Relaxation Volume: 15.881061932410375 Current Cell: [[2.71478192e+01 0.00000000e+00 0.00000000e+00] [3.63924308e-05 2.71478190e+01 0.00000000e+00] [2.42481023e-05 1.96503565e-05 2.71478191e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:22:35 -4622.094287* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.275714 Iterations: 136 Function evaluations: 313 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:22:50 -4622.094287* 0.0006 FIRE: 1 16:22:50 -4622.094287* 0.0006 FIRE: 2 16:22:50 -4622.094288* 0.0006 FIRE: 3 16:22:50 -4622.094289* 0.0005 FIRE: 4 16:22:50 -4622.094289* 0.0004 FIRE: 5 16:22:50 -4622.094290* 0.0003 FIRE: 6 16:22:50 -4622.094291* 0.0003 FIRE: 7 16:22:50 -4622.094291* 0.0002 FIRE: 8 16:22:50 -4622.094292* 0.0003 FIRE: 9 16:22:50 -4622.094292* 0.0002 FIRE: 10 16:22:50 -4622.094292* 0.0004 FIRE: 11 16:22:50 -4622.094292* 0.0003 FIRE: 12 16:22:50 -4622.094292* 0.0002 FIRE: 13 16:22:50 -4622.094293* 0.0002 FIRE: 14 16:22:50 -4622.094293* 0.0002 FIRE: 15 16:22:50 -4622.094293* 0.0002 FIRE: 16 16:22:51 -4622.094293* 0.0002 FIRE: 17 16:22:51 -4622.094293* 0.0001 FIRE: 18 16:22:51 -4622.094293* 0.0001 FIRE: 19 16:22:51 -4622.094293* 0.0002 FIRE: 20 16:22:51 -4622.094293* 0.0001 Optimization terminated successfully. Current function value: 3.275708 Iterations: 295 Function evaluations: 597 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.2757075882836943 Vacancy Formation Energy (unrelaxed): 4.0444163025040325 Unrelaxed Cell Volume: 20023.93452076355 Relaxed Cell Volume: 20008.05345883114 Relaxation Volume: 15.881061932410375 Relaxed Cell Vector: [27.147815978082576, 2.5102429991540236e-05, 27.147816600025834, 1.62983118414412e-05, 1.4025173145887322e-05, 27.147816381279725] Unrelaxed Cell Vector: [27.154999896883965, 0.0, 27.154999896883965, 0.0, 0.0, 27.154999896883965] Relaxed Cell: [[2.71478160e+01 0.00000000e+00 0.00000000e+00] [2.51024300e-05 2.71478166e+01 0.00000000e+00] [1.62983118e-05 1.40251731e-05 2.71478164e+01]] Unrelaxed Cell: [[27.1549999 0. 0. ] [ 0. 27.1549999 0. ] [ 0. 0. 27.1549999]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.044416302504487, 4.044416302504942, 4.0444163025040325] Formation Energy By Size: [3.2704202485032283, 3.2739288207253594, 3.2757075882836943] Relaxation Volume By Size: [15.936706297535238, 15.913551937259399, 15.881061932410375] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.0444163 4.0444163] Fitting Results: (array([ 4.04441630e+00, -2.12944156e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.27042025 3.27392882] Fitting Results: (array([ 3.27648913, -0.16385981]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [15.9367063 15.91355194] Fitting Results: (array([15.89665551, 1.0813712 ]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.0444163 4.0444163] Fitting Results: (array([4.04441630e+00, 1.19265232e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.27392882 3.27570759] Fitting Results: (array([ 3.27757384, -0.23328099]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [15.91355194 15.88106193] Fitting Results: (array([15.84697406, 4.26098424]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.0444163 4.0444163 4.0444163] Fitting Results: (array([4.04441630e+00, 7.65012569e-12]), array([3.87063968e-25]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.27042025 3.27392882 3.27570759] Fitting Results: (array([ 3.27695416, -0.17813179]), array([9.44747419e-08]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [15.9367063 15.91355194 15.88106193] Fitting Results: (array([15.8753561 , 1.73505346]), array([0.00019819]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [4.0444163 4.0444163 4.0444163] Fitting Results: (array([ 4.04441630e+00, 5.82824401e-10, -1.53259232e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.27042025 3.27392882 3.27570759] Fitting Results: (array([ 3.27819447, -0.46229375, 0.75716954]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [15.9367063 15.91355194 15.88106193] Fitting Results: (array([ 15.81854807, 14.75017323, -34.67970342]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [4.0444163 4.0444163 4.0444163] Fitting Results: (array([ 4.04441630e+00, 3.19341416e-10, -2.32344032e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.27042025 3.27392882 3.27570759] Fitting Results: (array([ 3.27799724, -0.33212133, 1.14788401]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [15.9367063 15.91355194 15.88106193] Fitting Results: (array([ 15.8275816 , 8.78804657, -52.57511693]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [4.0444163 4.0444163 4.0444163] Fitting Results: (array([ 4.04441630e+00, 2.33604019e-10, -4.83919636e-09]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.27042025 3.27392882 3.27570759] Fitting Results: (array([ 3.27787268, -0.28976318, 2.39078064]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [15.9367063 15.91355194 15.88106193] Fitting Results: (array([ 15.83328631, 6.84796851, -109.50197963]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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: [[4.0444163025052715, 4.044416302503075], [4.0444163025043345], [4.044416302501823], [4.04441630250222], [4.044416302502473]] Formation Energy Fits By Size: [[3.2764891301847503, 3.2775738362137496], [3.27695416497768], [3.2781944669829204], [3.2779972360534093], [3.2778726837931687]] Relaxation Volume Fits By Size: [[15.896655512193234, 15.846974058470408], [15.875356096566712], [15.818548072061994], [15.8275815973077], [15.833286311016169]] [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" 4.044416302503075 "source-unit" "eV" "source-std-uncert-value" 6.2493963923772205e-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" [ "diamond" ] } "host-a" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "host-b" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "host-c" { "source-value" 5.430999979376793 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.6300000006674225 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430999979376793 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.2775738362137496 "source-unit" "eV" "source-std-uncert-value" 0.0006206622322944508 } "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" [ "diamond" ] } "host-a" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "host-b" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "host-c" { "source-value" 5.430999979376793 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.6300000006674225 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430999979376793 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 15.846974058470408 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02907625335670558 } "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" [ "diamond" ] } "host-a" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "host-b" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "host-c" { "source-value" 5.430999979376793 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]