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 MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 [5.430999964475632] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29299989 0. 0. ] [ 0. 16.29299989 0. ] [ 0. 0. 16.29299989]] Unrelaxed Cell Vector: [16.292999893426895, 0.0, 16.292999893426895, 0.0, 0.0, 16.292999893426895] Unrelaxed Cell Energy: -1000.0800001441684 Energy of Unrelaxed Cell With Vacancy: -1000.0800001441684 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:36 -991.405584* 1.3060 FIRE: 1 16:11:36 -991.529167* 1.0192 FIRE: 2 16:11:36 -991.634269* 0.5969 FIRE: 3 16:11:36 -991.668356* 0.4936 FIRE: 4 16:11:36 -991.678504* 0.4499 FIRE: 5 16:11:36 -991.695512* 0.3679 FIRE: 6 16:11:36 -991.714419* 0.3541 FIRE: 7 16:11:36 -991.731085* 0.4117 FIRE: 8 16:11:36 -991.744361* 0.4635 FIRE: 9 16:11:36 -991.756240* 0.4981 FIRE: 10 16:11:36 -991.769555* 0.5088 FIRE: 11 16:11:36 -991.787618* 0.4909 FIRE: 12 16:11:36 -991.810508* 0.4404 FIRE: 13 16:11:36 -991.836187* 0.3617 FIRE: 14 16:11:36 -991.862525* 0.2711 FIRE: 15 16:11:36 -991.889360* 0.1944 FIRE: 16 16:11:36 -991.918124* 0.1695 FIRE: 17 16:11:36 -991.951105* 0.1455 FIRE: 18 16:11:36 -991.988155* 0.1588 FIRE: 19 16:11:36 -992.025824* 0.1704 FIRE: 20 16:11:36 -992.066726* 0.1688 FIRE: 21 16:11:36 -992.107183* 0.1407 FIRE: 22 16:11:36 -992.140114* 0.0701 FIRE: 23 16:11:36 -992.154571* 0.0752 FIRE: 24 16:11:36 -992.156380* 0.0523 FIRE: 25 16:11:36 -992.157977* 0.0429 FIRE: 26 16:11:36 -992.158370* 0.0583 FIRE: 27 16:11:36 -992.158546* 0.0537 FIRE: 28 16:11:36 -992.158840* 0.0451 FIRE: 29 16:11:36 -992.159161* 0.0336 FIRE: 30 16:11:36 -992.159430* 0.0223 FIRE: 31 16:11:36 -992.159624* 0.0256 FIRE: 32 16:11:36 -992.159782* 0.0288 FIRE: 33 16:11:36 -992.159968* 0.0304 FIRE: 34 16:11:36 -992.160242* 0.0280 FIRE: 35 16:11:36 -992.160598* 0.0211 FIRE: 36 16:11:36 -992.160962* 0.0164 FIRE: 37 16:11:36 -992.161241* 0.0203 FIRE: 38 16:11:36 -992.161443* 0.0172 FIRE: 39 16:11:36 -992.161631* 0.0112 FIRE: 40 16:11:36 -992.161755* 0.0101 FIRE: 41 16:11:36 -992.161739* 0.0135 FIRE: 42 16:11:36 -992.161756* 0.0119 FIRE: 43 16:11:36 -992.161783* 0.0091 FIRE: 44 16:11:36 -992.161807* 0.0056 FIRE: 45 16:11:36 -992.161822* 0.0049 FIRE: 46 16:11:36 -992.161826* 0.0067 FIRE: 47 16:11:36 -992.161827* 0.0065 FIRE: 48 16:11:36 -992.161829* 0.0063 FIRE: 49 16:11:36 -992.161831* 0.0058 FIRE: 50 16:11:36 -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: 487 Function evaluations: 845 Current VFE: 3.2706279145701274 Energy of Supercell: -1000.0800001441684 Unrelaxed Cell Volume: 4325.16982088372 Current Relaxed Cell Volume: 4309.3815693528495 Current Relaxation Volume: 15.788251530870184 Current Cell: [[ 1.62731507e+01 0.00000000e+00 0.00000000e+00] [-3.61823546e-08 1.62731509e+01 0.00000000e+00] [ 5.16367800e-08 -1.36543377e-07 1.62731508e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:39 -992.179372* 0.0143 FIRE: 1 16:11:39 -992.179391* 0.0134 FIRE: 2 16:11:39 -992.179416* 0.0118 FIRE: 3 16:11:39 -992.179446* 0.0099 FIRE: 4 16:11:40 -992.179482* 0.0080 FIRE: 5 16:11:40 -992.179512* 0.0065 FIRE: 6 16:11:40 -992.179536* 0.0051 FIRE: 7 16:11:40 -992.179555* 0.0037 FIRE: 8 16:11:40 -992.179565* 0.0026 FIRE: 9 16:11:40 -992.179568* 0.0016 FIRE: 10 16:11:40 -992.179568* 0.0015 FIRE: 11 16:11:40 -992.179569* 0.0012 FIRE: 12 16:11:40 -992.179570* 0.0012 FIRE: 13 16:11:40 -992.179571* 0.0013 FIRE: 14 16:11:40 -992.179573* 0.0013 FIRE: 15 16:11:40 -992.179574* 0.0011 FIRE: 16 16:11:40 -992.179575* 0.0009 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.270423 Iterations: 164 Function evaluations: 353 Current VFE: 3.2704234830633823 Energy of Supercell: -1000.0800001441684 Unrelaxed Cell Volume: 4325.16982088372 Current Relaxed Cell Volume: 4309.233095935182 Current Relaxation Volume: 15.93672494853763 Current Cell: [[ 1.62729641e+01 0.00000000e+00 0.00000000e+00] [-3.71154522e-08 1.62729638e+01 0.00000000e+00] [ 5.21206679e-08 -1.40263151e-07 1.62729640e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:42 -992.179577* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.270423 Iterations: 106 Function evaluations: 272 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:42 -992.179577* 0.0009 FIRE: 1 16:11:42 -992.179577* 0.0007 FIRE: 2 16:11:42 -992.179577* 0.0006 FIRE: 3 16:11:42 -992.179578* 0.0006 FIRE: 4 16:11:42 -992.179579* 0.0005 FIRE: 5 16:11:42 -992.179579* 0.0003 FIRE: 6 16:11:42 -992.179579* 0.0004 FIRE: 7 16:11:42 -992.179580* 0.0003 FIRE: 8 16:11:42 -992.179580* 0.0003 FIRE: 9 16:11:42 -992.179580* 0.0003 FIRE: 10 16:11:42 -992.179580* 0.0002 FIRE: 11 16:11:42 -992.179580* 0.0002 FIRE: 12 16:11:42 -992.179580* 0.0002 FIRE: 13 16:11:42 -992.179580* 0.0002 FIRE: 14 16:11:42 -992.179580* 0.0002 FIRE: 15 16:11:42 -992.179580* 0.0002 FIRE: 16 16:11:42 -992.179580* 0.0002 FIRE: 17 16:11:42 -992.179580* 0.0001 FIRE: 18 16:11:42 -992.179580* 0.0001 FIRE: 19 16:11:42 -992.179580* 0.0001 FIRE: 20 16:11:42 -992.179580* 0.0001 Optimization terminated successfully. Current function value: 3.270420 Iterations: 137 Function evaluations: 370 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.2704202485009546 Vacancy Formation Energy (unrelaxed): 4.044416358057106 Unrelaxed Cell Volume: 4325.16982088372 Relaxed Cell Volume: 4309.233095935182 Relaxation Volume: 15.93672494853763 Relaxed Cell Vector: [16.272964187943195, -3.7272614305070346e-08, 16.27296432124004, 5.291752922567507e-08, -1.423679199885149e-07, 16.272964340373576] Unrelaxed Cell Vector: [16.292999893426895, 0.0, 16.292999893426895, 0.0, 0.0, 16.292999893426895] Relaxed Cell: [[ 1.62729642e+01 0.00000000e+00 0.00000000e+00] [-3.72726143e-08 1.62729643e+01 0.00000000e+00] [ 5.29175292e-08 -1.42367920e-07 1.62729643e+01]] Unrelaxed Cell: [[16.29299989 0. 0. ] [ 0. 16.29299989 0. ] [ 0. 0. 16.29299989]] Supercell Size: 4 Unrelaxed Cell: [[21.72399986 0. 0. ] [ 0. 21.72399986 0. ] [ 0. 0. 21.72399986]] Unrelaxed Cell Vector: [21.723999857902527, 0.0, 21.723999857902527, 0.0, 0.0, 21.723999857902527] Unrelaxed Cell Energy: -2370.5600003417803 Energy of Unrelaxed Cell With Vacancy: -2370.5600003417803 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:44 -2361.885584* 1.3060 FIRE: 1 16:11:44 -2362.009167* 1.0192 FIRE: 2 16:11:44 -2362.114269* 0.5969 FIRE: 3 16:11:44 -2362.148356* 0.4936 FIRE: 4 16:11:44 -2362.158504* 0.4499 FIRE: 5 16:11:44 -2362.175512* 0.3679 FIRE: 6 16:11:44 -2362.194420* 0.3541 FIRE: 7 16:11:44 -2362.211089* 0.4117 FIRE: 8 16:11:44 -2362.224370* 0.4635 FIRE: 9 16:11:44 -2362.236252* 0.4981 FIRE: 10 16:11:44 -2362.249550* 0.5088 FIRE: 11 16:11:44 -2362.267553* 0.4908 FIRE: 12 16:11:44 -2362.290338* 0.4404 FIRE: 13 16:11:44 -2362.315970* 0.3616 FIRE: 14 16:11:44 -2362.342602* 0.2711 FIRE: 15 16:11:44 -2362.370207* 0.1944 FIRE: 16 16:11:44 -2362.399469* 0.1695 FIRE: 17 16:11:44 -2362.431710* 0.1459 FIRE: 18 16:11:44 -2362.468026* 0.1593 FIRE: 19 16:11:44 -2362.505599* 0.1715 FIRE: 20 16:11:44 -2362.544171* 0.1721 FIRE: 21 16:11:44 -2362.584454* 0.1474 FIRE: 22 16:11:44 -2362.618387* 0.0672 FIRE: 23 16:11:44 -2362.634065* 0.0732 FIRE: 24 16:11:44 -2362.636120* 0.0647 FIRE: 25 16:11:44 -2362.638175* 0.0492 FIRE: 26 16:11:44 -2362.639041* 0.0301 FIRE: 27 16:11:44 -2362.639736* 0.0335 FIRE: 28 16:11:44 -2362.641099* 0.0327 FIRE: 29 16:11:44 -2362.642691* 0.0323 FIRE: 30 16:11:44 -2362.644016* 0.0236 FIRE: 31 16:11:44 -2362.645223* 0.0201 FIRE: 32 16:11:44 -2362.646207* 0.0350 FIRE: 33 16:11:44 -2362.646841* 0.0365 FIRE: 34 16:11:44 -2362.647006* 0.0316 FIRE: 35 16:11:44 -2362.647251* 0.0226 FIRE: 36 16:11:44 -2362.647465* 0.0132 FIRE: 37 16:11:44 -2362.647580* 0.0099 FIRE: 38 16:11:44 -2362.647620* 0.0112 FIRE: 39 16:11:44 -2362.647630* 0.0108 FIRE: 40 16:11:44 -2362.647650* 0.0101 FIRE: 41 16:11:44 -2362.647676* 0.0090 FIRE: 42 16:11:44 -2362.647705* 0.0077 FIRE: 43 16:11:44 -2362.647735* 0.0063 FIRE: 44 16:11:44 -2362.647761* 0.0060 FIRE: 45 16:11:44 -2362.647785* 0.0063 FIRE: 46 16:11:44 -2362.647808* 0.0065 FIRE: 47 16:11:44 -2362.647833* 0.0067 FIRE: 48 16:11:44 -2362.647865* 0.0067 FIRE: 49 16:11:44 -2362.647907* 0.0066 FIRE: 50 16:11:44 -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: 367 Function evaluations: 669 Current VFE: 3.2746847165371946 Energy of Supercell: -2370.5600003417803 Unrelaxed Cell Volume: 10252.254390242877 Current Relaxed Cell Volume: 10236.518462110478 Current Relaxation Volume: 15.73592813239884 Current Cell: [[2.17128795e+01 0.00000000e+00 0.00000000e+00] [3.25652019e-05 2.17128796e+01 0.00000000e+00] [2.58829501e-05 2.04706584e-05 2.17128797e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:51 -2362.655316* 0.0135 FIRE: 1 16:11:51 -2362.655354* 0.0124 FIRE: 2 16:11:51 -2362.655407* 0.0108 FIRE: 3 16:11:51 -2362.655472* 0.0092 FIRE: 4 16:11:51 -2362.655560* 0.0081 FIRE: 5 16:11:51 -2362.655656* 0.0074 FIRE: 6 16:11:51 -2362.655746* 0.0067 FIRE: 7 16:11:51 -2362.655834* 0.0051 FIRE: 8 16:11:51 -2362.655919* 0.0025 FIRE: 9 16:11:51 -2362.655990* 0.0034 FIRE: 10 16:11:51 -2362.656041* 0.0017 FIRE: 11 16:11:51 -2362.656058* 0.0028 FIRE: 12 16:11:51 -2362.656060* 0.0021 FIRE: 13 16:11:51 -2362.656062* 0.0015 FIRE: 14 16:11:51 -2362.656063* 0.0019 FIRE: 15 16:11:51 -2362.656063* 0.0019 FIRE: 16 16:11:51 -2362.656064* 0.0018 FIRE: 17 16:11:51 -2362.656064* 0.0018 FIRE: 18 16:11:51 -2362.656064* 0.0017 FIRE: 19 16:11:51 -2362.656065* 0.0016 FIRE: 20 16:11:51 -2362.656065* 0.0014 FIRE: 21 16:11:51 -2362.656066* 0.0013 FIRE: 22 16:11:51 -2362.656066* 0.0012 FIRE: 23 16:11:51 -2362.656067* 0.0012 FIRE: 24 16:11:51 -2362.656068* 0.0011 FIRE: 25 16:11:51 -2362.656068* 0.0010 FIRE: 26 16:11:51 -2362.656069* 0.0009 Relaxation Completed. Steps: 26 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.273930 Iterations: 161 Function evaluations: 361 Current VFE: 3.2739302765266984 Energy of Supercell: -2370.5600003417803 Unrelaxed Cell Volume: 10252.254390242877 Current Relaxed Cell Volume: 10236.341024031472 Current Relaxation Volume: 15.913366211405446 Current Cell: [[2.17127540e+01 0.00000000e+00 0.00000000e+00] [3.21757292e-05 2.17127541e+01 0.00000000e+00] [2.62814410e-05 2.09507441e-05 2.17127544e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:54 -2362.656070* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.273930 Iterations: 232 Function evaluations: 444 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:57 -2362.656070* 0.0009 FIRE: 1 16:11:57 -2362.656070* 0.0008 FIRE: 2 16:11:57 -2362.656070* 0.0007 FIRE: 3 16:11:57 -2362.656071* 0.0006 FIRE: 4 16:11:57 -2362.656071* 0.0005 FIRE: 5 16:11:57 -2362.656071* 0.0003 FIRE: 6 16:11:57 -2362.656071* 0.0002 FIRE: 7 16:11:57 -2362.656072* 0.0001 FIRE: 8 16:11:57 -2362.656071* 0.0001 FIRE: 9 16:11:57 -2362.656071* 0.0001 FIRE: 10 16:11:57 -2362.656071* 0.0001 FIRE: 11 16:11:57 -2362.656071* 0.0001 FIRE: 12 16:11:57 -2362.656071* 0.0001 FIRE: 13 16:11:57 -2362.656071* 0.0001 FIRE: 14 16:11:57 -2362.656071* 0.0001 FIRE: 15 16:11:57 -2362.656071* 0.0001 FIRE: 16 16:11:57 -2362.656072* 0.0001 FIRE: 17 16:11:57 -2362.656072* 0.0001 FIRE: 18 16:11:57 -2362.656072* 0.0001 FIRE: 19 16:11:57 -2362.656072* 0.0000 FIRE: 20 16:11:57 -2362.656072* 0.0000 Optimization terminated successfully. Current function value: 3.273929 Iterations: 372 Function evaluations: 719 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.2739288231227874 Vacancy Formation Energy (unrelaxed): 4.044416358056424 Unrelaxed Cell Volume: 10252.254390242877 Relaxed Cell Volume: 10236.341024031472 Relaxation Volume: 15.913366211405446 Relaxed Cell Vector: [21.7127584468193, 1.2824664842455196e-05, 21.712758774016127, 1.0295460334339134e-05, 7.88395171412971e-06, 21.712758267921558] Unrelaxed Cell Vector: [21.723999857902527, 0.0, 21.723999857902527, 0.0, 0.0, 21.723999857902527] Relaxed Cell: [[2.17127584e+01 0.00000000e+00 0.00000000e+00] [1.28246648e-05 2.17127588e+01 0.00000000e+00] [1.02954603e-05 7.88395171e-06 2.17127583e+01]] Unrelaxed Cell: [[21.72399986 0. 0. ] [ 0. 21.72399986 0. ] [ 0. 0. 21.72399986]] Supercell Size: 5 Unrelaxed Cell: [[27.15499982 0. 0. ] [ 0. 27.15499982 0. ] [ 0. 0. 27.15499982]] Unrelaxed Cell Vector: [27.15499982237816, 0.0, 27.15499982237816, 0.0, 0.0, 27.15499982237816] Unrelaxed Cell Energy: -4630.000000667522 Energy of Unrelaxed Cell With Vacancy: -4630.000000667522 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:05 -4621.325584* 1.3060 FIRE: 1 16:12:05 -4621.449167* 1.0192 FIRE: 2 16:12:05 -4621.554269* 0.5969 FIRE: 3 16:12:05 -4621.588357* 0.4936 FIRE: 4 16:12:05 -4621.598504* 0.4499 FIRE: 5 16:12:05 -4621.615513* 0.3679 FIRE: 6 16:12:05 -4621.634420* 0.3541 FIRE: 7 16:12:05 -4621.651089* 0.4117 FIRE: 8 16:12:05 -4621.664371* 0.4635 FIRE: 9 16:12:05 -4621.676252* 0.4981 FIRE: 10 16:12:05 -4621.689550* 0.5088 FIRE: 11 16:12:05 -4621.707553* 0.4908 FIRE: 12 16:12:05 -4621.730337* 0.4404 FIRE: 13 16:12:05 -4621.755970* 0.3616 FIRE: 14 16:12:05 -4621.782607* 0.2711 FIRE: 15 16:12:05 -4621.810222* 0.1944 FIRE: 16 16:12:05 -4621.839464* 0.1695 FIRE: 17 16:12:05 -4621.871588* 0.1460 FIRE: 18 16:12:05 -4621.907915* 0.1593 FIRE: 19 16:12:05 -4621.946106* 0.1715 FIRE: 20 16:12:05 -4621.984715* 0.1719 FIRE: 21 16:12:05 -4622.024496* 0.1470 FIRE: 22 16:12:05 -4622.057989* 0.0672 FIRE: 23 16:12:06 -4622.072304* 0.0736 FIRE: 24 16:12:06 -4622.074417* 0.0651 FIRE: 25 16:12:06 -4622.076652* 0.0496 FIRE: 26 16:12:06 -4622.077791* 0.0303 FIRE: 27 16:12:06 -4622.078693* 0.0286 FIRE: 28 16:12:06 -4622.080154* 0.0340 FIRE: 29 16:12:06 -4622.081872* 0.0353 FIRE: 30 16:12:06 -4622.083463* 0.0274 FIRE: 31 16:12:06 -4622.084986* 0.0188 FIRE: 32 16:12:06 -4622.086167* 0.0329 FIRE: 33 16:12:06 -4622.087008* 0.0345 FIRE: 34 16:12:06 -4622.087789* 0.0290 FIRE: 35 16:12:06 -4622.088472* 0.0238 FIRE: 36 16:12:06 -4622.088644* 0.0208 FIRE: 37 16:12:06 -4622.088865* 0.0154 FIRE: 38 16:12:06 -4622.089010* 0.0118 FIRE: 39 16:12:06 -4622.089078* 0.0157 FIRE: 40 16:12:06 -4622.089159* 0.0183 FIRE: 41 16:12:06 -4622.089296* 0.0192 FIRE: 42 16:12:06 -4622.089460* 0.0182 FIRE: 43 16:12:06 -4622.089621* 0.0153 FIRE: 44 16:12:06 -4622.089756* 0.0110 FIRE: 45 16:12:06 -4622.089871* 0.0086 FIRE: 46 16:12:06 -4622.089984* 0.0053 FIRE: 47 16:12:06 -4622.090108* 0.0043 FIRE: 48 16:12:06 -4622.090175* 0.0063 FIRE: 49 16:12:06 -4622.090192* 0.0052 FIRE: 50 16:12:06 -4622.090218* 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: 348 Function evaluations: 650 Current VFE: 3.2759634315725634 Energy of Supercell: -4630.000000667522 Unrelaxed Cell Volume: 20023.93435594317 Current Relaxed Cell Volume: 20008.088179833292 Current Relaxation Volume: 15.846176109876978 Current Cell: [[2.71478336e+01 0.00000000e+00 0.00000000e+00] [3.80396268e-05 2.71478354e+01 0.00000000e+00] [2.57652310e-05 2.30297810e-05 2.71478353e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:19 -4622.094037* 0.0036 FIRE: 1 16:12:19 -4622.094054* 0.0029 FIRE: 2 16:12:19 -4622.094075* 0.0019 FIRE: 3 16:12:19 -4622.094093* 0.0023 FIRE: 4 16:12:19 -4622.094114* 0.0022 FIRE: 5 16:12:19 -4622.094140* 0.0022 FIRE: 6 16:12:19 -4622.094164* 0.0021 FIRE: 7 16:12:19 -4622.094184* 0.0018 FIRE: 8 16:12:19 -4622.094206* 0.0021 FIRE: 9 16:12:19 -4622.094228* 0.0021 FIRE: 10 16:12:19 -4622.094248* 0.0027 FIRE: 11 16:12:19 -4622.094270* 0.0011 FIRE: 12 16:12:19 -4622.094282* 0.0019 FIRE: 13 16:12:19 -4622.094284* 0.0017 FIRE: 14 16:12:19 -4622.094286* 0.0012 FIRE: 15 16:12:19 -4622.094287* 0.0007 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.275714 Iterations: 142 Function evaluations: 329 Current VFE: 3.2757138469787606 Energy of Supercell: -4630.000000667522 Unrelaxed Cell Volume: 20023.93435594317 Current Relaxed Cell Volume: 20008.05365156993 Current Relaxation Volume: 15.880704373237677 Current Cell: [[2.71478189e+01 0.00000000e+00 0.00000000e+00] [3.91996719e-05 2.71478197e+01 0.00000000e+00] [2.60070269e-05 2.36160104e-05 2.71478189e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:23 -4622.094287* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.275714 Iterations: 136 Function evaluations: 306 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:29 -4622.094287* 0.0006 FIRE: 1 16:12:29 -4622.094287* 0.0006 FIRE: 2 16:12:29 -4622.094288* 0.0006 FIRE: 3 16:12:29 -4622.094289* 0.0005 FIRE: 4 16:12:29 -4622.094289* 0.0004 FIRE: 5 16:12:29 -4622.094290* 0.0003 FIRE: 6 16:12:29 -4622.094291* 0.0003 FIRE: 7 16:12:29 -4622.094291* 0.0002 FIRE: 8 16:12:29 -4622.094292* 0.0003 FIRE: 9 16:12:29 -4622.094292* 0.0002 FIRE: 10 16:12:29 -4622.094292* 0.0004 FIRE: 11 16:12:29 -4622.094292* 0.0003 FIRE: 12 16:12:29 -4622.094292* 0.0002 FIRE: 13 16:12:29 -4622.094293* 0.0002 FIRE: 14 16:12:29 -4622.094293* 0.0002 FIRE: 15 16:12:29 -4622.094293* 0.0002 FIRE: 16 16:12:29 -4622.094293* 0.0002 FIRE: 17 16:12:29 -4622.094293* 0.0001 FIRE: 18 16:12:29 -4622.094293* 0.0001 FIRE: 19 16:12:29 -4622.094293* 0.0002 FIRE: 20 16:12:29 -4622.094293* 0.0001 Optimization terminated successfully. Current function value: 3.275708 Iterations: 258 Function evaluations: 553 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.275707591158607 Vacancy Formation Energy (unrelaxed): 4.044416358055969 Unrelaxed Cell Volume: 20023.93435594317 Relaxed Cell Volume: 20008.05365156993 Relaxation Volume: 15.880704373237677 Relaxed Cell Vector: [27.147816721633482, 2.762191899446705e-05, 27.147816429207033, 1.802622140547483e-05, 1.6050079061902753e-05, 27.14781668123963] Unrelaxed Cell Vector: [27.15499982237816, 0.0, 27.15499982237816, 0.0, 0.0, 27.15499982237816] Relaxed Cell: [[2.71478167e+01 0.00000000e+00 0.00000000e+00] [2.76219190e-05 2.71478164e+01 0.00000000e+00] [1.80262214e-05 1.60500791e-05 2.71478167e+01]] Unrelaxed Cell: [[27.15499982 0. 0. ] [ 0. 27.15499982 0. ] [ 0. 0. 27.15499982]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.044416358057106, 4.044416358056424, 4.044416358055969] Formation Energy By Size: [3.2704202485009546, 3.2739288231227874, 3.275707591158607] Relaxation Volume By Size: [15.93672494853763, 15.913366211405446, 15.880704373237677] [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: [4.04441636 4.04441636] Fitting Results: (array([4.04441636e+00, 3.18534341e-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, -0.16385992]), 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: [15.93672495 15.91336621] Fitting Results: (array([15.89632065, 1.09091616]), 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: [4.04441636 4.04441636] Fitting Results: (array([4.04441636e+00, 5.96326135e-11]), 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, -0.23328105]), 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: [15.91336621 15.88070437] Fitting Results: (array([15.84643622, 4.28351976]), 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: [4.04441636 4.04441636 4.04441636] Fitting Results: (array([4.04441636e+00, 3.75567170e-11]), array([1.51469766e-26]), 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([ 3.27695417, -0.17813189]), array([9.44746073e-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: [15.93672495 15.91336621 15.88070437] Fitting Results: (array([15.87493421, 1.74726909]), array([0.00019981]), 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: [4.04441636 4.04441636 4.04441636] Fitting Results: (array([ 4.04441636e+00, 1.51338073e-10, -3.03178381e-10]), 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, -0.46229364, 0.757169 ]), 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: [15.93672495 15.91336621 15.88070437] Fitting Results: (array([ 15.81789409, 14.81556317, -34.82139015]), 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: [4.04441636 4.04441636 4.04441636] Fitting Results: (array([ 4.04441636e+00, 9.92156695e-11, -4.59624451e-10]), 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, -0.33212132, 1.14788319]), 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: [15.93672495 15.91336621 15.88070437] Fitting Results: (array([ 15.82696452, 8.82907776, -52.78991681]), 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: [4.04441636 4.04441636 4.04441636] Fitting Results: (array([ 4.04441636e+00, 8.22550386e-11, -9.57292926e-10]), 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([ 3.27787269, -0.28976321, 2.39077893]), 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: [15.93672495 15.91336621 15.88070437] Fitting Results: (array([ 15.83269255, 6.88107336, -109.94935881]), 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: [[4.044416358055923, 4.044416358055489], [4.044416358055742], [4.044416358055243], [4.044416358055321], [4.044416358055372]] Formation Energy Fits By Size: [[3.2764891343333122, 3.2775738395896297], [3.2769541687949775], [3.2781944699166994], [3.277997239127684], [3.277872686956167]] Relaxation Volume Fits By Size: [[15.896320646471139, 15.84643621516001], [15.874934210363287], [15.817894092090249], [15.82696452453232], [15.83269254530899]] [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" 4.044416358055489 "source-unit" "eV" "source-std-uncert-value" 6.255820153455721e-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" 5.430999964475632 "source-unit" "angstrom" } "host-b" { "source-value" 5.430999964475632 "source-unit" "angstrom" } "host-c" { "source-value" 5.430999964475632 "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" 4.630000000667423 "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" 5.430999964475632 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430999964475632 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430999964475632 "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" 3.2775738395896297 "source-unit" "eV" "source-std-uncert-value" 0.000620661854929441 } "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" 5.430999964475632 "source-unit" "angstrom" } "host-b" { "source-value" 5.430999964475632 "source-unit" "angstrom" } "host-c" { "source-value" 5.430999964475632 "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" 4.630000000667423 "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" 5.430999964475632 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430999964475632 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430999964475632 "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" 15.84643621516001 "source-unit" "angstrom^3" "source-std-uncert-value" 0.029098775404616486 } "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" 5.430999964475632 "source-unit" "angstrom" } "host-b" { "source-value" 5.430999964475632 "source-unit" "angstrom" } "host-c" { "source-value" 5.430999964475632 "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" ] } } ]