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: Li bcc MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 [3.4522534608840942] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[17.2612673 0. 0. ] [ 0. 17.2612673 0. ] [ 0. 0. 17.2612673]] Unrelaxed Cell Vector: [17.26126730442047, 0.0, 17.26126730442047, 0.0, 0.0, 17.26126730442047] Unrelaxed Cell Energy: -411.824515616977 Energy of Unrelaxed Cell With Vacancy: -411.824515616977 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:53 -409.513053* 0.0724 FIRE: 1 16:07:53 -409.513551* 0.0718 FIRE: 2 16:07:53 -409.514532* 0.0706 FIRE: 3 16:07:53 -409.515962* 0.0689 FIRE: 4 16:07:53 -409.517794* 0.0666 FIRE: 5 16:07:53 -409.519970* 0.0638 FIRE: 6 16:07:53 -409.522419* 0.0605 FIRE: 7 16:07:53 -409.525063* 0.0568 FIRE: 8 16:07:53 -409.528113* 0.0520 FIRE: 9 16:07:53 -409.531501* 0.0463 FIRE: 10 16:07:53 -409.535090* 0.0393 FIRE: 11 16:07:53 -409.538655* 0.0310 FIRE: 12 16:07:53 -409.541887* 0.0215 FIRE: 13 16:07:53 -409.544425* 0.0124 FIRE: 14 16:07:53 -409.545984* 0.0128 FIRE: 15 16:07:53 -409.546531* 0.0124 FIRE: 16 16:07:53 -409.546585* 0.0123 FIRE: 17 16:07:53 -409.546691* 0.0121 FIRE: 18 16:07:53 -409.546846* 0.0119 FIRE: 19 16:07:54 -409.547041* 0.0115 FIRE: 20 16:07:54 -409.547271* 0.0111 FIRE: 21 16:07:54 -409.547526* 0.0106 FIRE: 22 16:07:54 -409.547795* 0.0101 FIRE: 23 16:07:54 -409.548099* 0.0094 FIRE: 24 16:07:54 -409.548426* 0.0085 FIRE: 25 16:07:54 -409.548759* 0.0075 FIRE: 26 16:07:54 -409.549072* 0.0063 FIRE: 27 16:07:54 -409.549339* 0.0049 FIRE: 28 16:07:54 -409.549537* 0.0042 FIRE: 29 16:07:54 -409.549666* 0.0058 FIRE: 30 16:07:54 -409.549747* 0.0068 FIRE: 31 16:07:54 -409.549814* 0.0069 FIRE: 32 16:07:54 -409.549891* 0.0060 FIRE: 33 16:07:54 -409.550405* 0.0376 FIRE: 34 16:07:54 -409.556014* 0.1246 FIRE: 35 16:07:54 -409.591579* 0.1696 FIRE: 36 16:07:54 -409.633367* 0.0421 FIRE: 37 16:07:54 -409.639894* 0.0486 FIRE: 38 16:07:54 -409.643072* 0.0363 FIRE: 39 16:07:54 -409.644705* 0.0345 FIRE: 40 16:07:54 -409.647685* 0.0310 FIRE: 41 16:07:54 -409.651483* 0.0260 FIRE: 42 16:07:54 -409.655426* 0.0198 FIRE: 43 16:07:54 -409.658825* 0.0127 FIRE: 44 16:07:54 -409.661142* 0.0117 FIRE: 45 16:07:54 -409.662170* 0.0101 FIRE: 46 16:07:54 -409.662107* 0.0123 FIRE: 47 16:07:54 -409.662168* 0.0120 FIRE: 48 16:07:54 -409.662287* 0.0115 FIRE: 49 16:07:54 -409.662457* 0.0108 FIRE: 50 16:07:54 -409.662668* 0.0098 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.512464 Iterations: 383 Function evaluations: 686 Current VFE: 0.5124638420074348 Energy of Supercell: -411.824515616977 Unrelaxed Cell Volume: 5143.017878018962 Current Relaxed Cell Volume: 5126.612991609719 Current Relaxation Volume: 16.404886409242863 Current Cell: [[1.72428941e+01 0.00000000e+00 0.00000000e+00] [2.97603065e-05 1.72428958e+01 0.00000000e+00] [5.71540521e-05 5.46988505e-05 1.72428945e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:03 -409.664754* 0.0120 FIRE: 1 16:08:03 -409.664787* 0.0118 FIRE: 2 16:08:03 -409.664853* 0.0115 FIRE: 3 16:08:03 -409.664949* 0.0111 FIRE: 4 16:08:03 -409.665073* 0.0106 FIRE: 5 16:08:03 -409.665221* 0.0100 FIRE: 6 16:08:03 -409.665391* 0.0099 FIRE: 7 16:08:04 -409.665577* 0.0099 FIRE: 8 16:08:04 -409.665797* 0.0098 FIRE: 9 16:08:04 -409.666051* 0.0097 FIRE: 10 16:08:04 -409.666336* 0.0095 FIRE: 11 16:08:04 -409.666646* 0.0092 FIRE: 12 16:08:04 -409.666976* 0.0088 FIRE: 13 16:08:04 -409.667317* 0.0081 FIRE: 14 16:08:04 -409.667664* 0.0073 FIRE: 15 16:08:04 -409.668016* 0.0060 FIRE: 16 16:08:04 -409.668371* 0.0044 FIRE: 17 16:08:04 -409.668721* 0.0044 FIRE: 18 16:08:04 -409.669035* 0.0037 FIRE: 19 16:08:04 -409.669259* 0.0026 FIRE: 20 16:08:04 -409.669330* 0.0040 FIRE: 21 16:08:04 -409.669338* 0.0039 FIRE: 22 16:08:04 -409.669352* 0.0037 FIRE: 23 16:08:04 -409.669372* 0.0034 FIRE: 24 16:08:04 -409.669396* 0.0030 FIRE: 25 16:08:04 -409.669421* 0.0025 FIRE: 26 16:08:04 -409.669445* 0.0020 FIRE: 27 16:08:04 -409.669466* 0.0014 FIRE: 28 16:08:04 -409.669483* 0.0008 Relaxation Completed. Steps: 28 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.507706 Iterations: 162 Function evaluations: 382 Current VFE: 0.5077055295020614 Energy of Supercell: -411.824515616977 Unrelaxed Cell Volume: 5143.017878018962 Current Relaxed Cell Volume: 5124.731601839516 Current Relaxation Volume: 18.28627617944585 Current Cell: [[1.72407848e+01 0.00000000e+00 0.00000000e+00] [3.06386457e-05 1.72407857e+01 0.00000000e+00] [5.59781562e-05 5.52065792e-05 1.72407851e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:09 -409.669512* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.507706 Iterations: 255 Function evaluations: 485 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:15 -409.669512* 0.0009 FIRE: 1 16:08:15 -409.669512* 0.0009 FIRE: 2 16:08:15 -409.669513* 0.0009 FIRE: 3 16:08:15 -409.669513* 0.0009 FIRE: 4 16:08:15 -409.669514* 0.0009 FIRE: 5 16:08:15 -409.669516* 0.0008 FIRE: 6 16:08:15 -409.669517* 0.0008 FIRE: 7 16:08:15 -409.669518* 0.0008 FIRE: 8 16:08:15 -409.669520* 0.0007 FIRE: 9 16:08:15 -409.669522* 0.0006 FIRE: 10 16:08:15 -409.669524* 0.0006 FIRE: 11 16:08:15 -409.669526* 0.0005 FIRE: 12 16:08:15 -409.669529* 0.0003 FIRE: 13 16:08:15 -409.669531* 0.0002 FIRE: 14 16:08:15 -409.669533* 0.0002 FIRE: 15 16:08:15 -409.669535* 0.0002 FIRE: 16 16:08:15 -409.669535* 0.0002 FIRE: 17 16:08:15 -409.669535* 0.0003 FIRE: 18 16:08:15 -409.669535* 0.0003 FIRE: 19 16:08:15 -409.669535* 0.0003 FIRE: 20 16:08:15 -409.669535* 0.0002 Optimization terminated successfully. Current function value: 0.507682 Iterations: 369 Function evaluations: 714 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.5076823938674124 Vacancy Formation Energy (unrelaxed): 0.6641644045432713 Unrelaxed Cell Volume: 5143.017878018962 Relaxed Cell Volume: 5124.731601839516 Relaxation Volume: 18.28627617944585 Relaxed Cell Vector: [17.24077511109838, -1.4541783650935688e-07, 17.24077458242117, 1.0246475296961068e-06, 1.1631563060789717e-06, 17.240776021698167] Unrelaxed Cell Vector: [17.26126730442047, 0.0, 17.26126730442047, 0.0, 0.0, 17.26126730442047] Relaxed Cell: [[ 1.72407751e+01 0.00000000e+00 0.00000000e+00] [-1.45417837e-07 1.72407746e+01 0.00000000e+00] [ 1.02464753e-06 1.16315631e-06 1.72407760e+01]] Unrelaxed Cell: [[17.2612673 0. 0. ] [ 0. 17.2612673 0. ] [ 0. 0. 17.2612673]] Supercell Size: 6 Unrelaxed Cell: [[20.71352077 0. 0. ] [ 0. 20.71352077 0. ] [ 0. 0. 20.71352077]] Unrelaxed Cell Vector: [20.713520765304565, 0.0, 20.713520765304565, 0.0, 0.0, 20.713520765304565] Unrelaxed Cell Energy: -711.6327629861537 Energy of Unrelaxed Cell With Vacancy: -711.6327629861537 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:23 -709.321301* 0.0724 FIRE: 1 16:08:23 -709.321799* 0.0718 FIRE: 2 16:08:23 -709.322779* 0.0706 FIRE: 3 16:08:23 -709.324209* 0.0689 FIRE: 4 16:08:23 -709.326041* 0.0666 FIRE: 5 16:08:23 -709.328215* 0.0638 FIRE: 6 16:08:23 -709.330662* 0.0605 FIRE: 7 16:08:23 -709.333303* 0.0567 FIRE: 8 16:08:23 -709.336347* 0.0520 FIRE: 9 16:08:23 -709.339728* 0.0462 FIRE: 10 16:08:23 -709.343305* 0.0392 FIRE: 11 16:08:23 -709.346855* 0.0309 FIRE: 12 16:08:23 -709.350066* 0.0213 FIRE: 13 16:08:23 -709.352582* 0.0124 FIRE: 14 16:08:23 -709.354120* 0.0129 FIRE: 15 16:08:23 -709.354660* 0.0125 FIRE: 16 16:08:23 -709.354716* 0.0124 FIRE: 17 16:08:23 -709.354824* 0.0122 FIRE: 18 16:08:23 -709.354981* 0.0119 FIRE: 19 16:08:23 -709.355180* 0.0116 FIRE: 20 16:08:23 -709.355414* 0.0112 FIRE: 21 16:08:23 -709.355673* 0.0107 FIRE: 22 16:08:23 -709.355948* 0.0101 FIRE: 23 16:08:23 -709.356258* 0.0094 FIRE: 24 16:08:23 -709.356592* 0.0086 FIRE: 25 16:08:23 -709.356933* 0.0075 FIRE: 26 16:08:23 -709.357256* 0.0063 FIRE: 27 16:08:23 -709.357534* 0.0049 FIRE: 28 16:08:24 -709.357747* 0.0043 FIRE: 29 16:08:24 -709.357894* 0.0060 FIRE: 30 16:08:24 -709.358001* 0.0069 FIRE: 31 16:08:24 -709.358100* 0.0070 FIRE: 32 16:08:24 -709.358216* 0.0061 FIRE: 33 16:08:24 -709.358797* 0.0388 FIRE: 34 16:08:24 -709.364680* 0.1267 FIRE: 35 16:08:24 -709.401116* 0.1681 FIRE: 36 16:08:24 -709.442256* 0.0422 FIRE: 37 16:08:24 -709.448974* 0.0491 FIRE: 38 16:08:24 -709.452582* 0.0362 FIRE: 39 16:08:24 -709.454229* 0.0344 FIRE: 40 16:08:24 -709.457234* 0.0309 FIRE: 41 16:08:24 -709.461066* 0.0259 FIRE: 42 16:08:24 -709.465047* 0.0197 FIRE: 43 16:08:24 -709.468487* 0.0141 FIRE: 44 16:08:24 -709.470853* 0.0130 FIRE: 45 16:08:24 -709.471947* 0.0111 FIRE: 46 16:08:24 -709.471980* 0.0124 FIRE: 47 16:08:24 -709.472048* 0.0121 FIRE: 48 16:08:24 -709.472180* 0.0116 FIRE: 49 16:08:24 -709.472369* 0.0109 FIRE: 50 16:08:24 -709.472605* 0.0099 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.511599 Iterations: 276 Function evaluations: 535 Current VFE: 0.5115990077387096 Energy of Supercell: -711.6327629861537 Unrelaxed Cell Volume: 8887.134893216773 Current Relaxed Cell Volume: 8870.399332660565 Current Relaxation Volume: 16.73556055620793 Current Cell: [[2.07005103e+01 0.00000000e+00 0.00000000e+00] [3.51192227e-05 2.07005099e+01 0.00000000e+00] [8.37948805e-05 6.34624994e-05 2.07005116e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:29 -709.473866* 0.0112 FIRE: 1 16:08:29 -709.473899* 0.0110 FIRE: 2 16:08:29 -709.473964* 0.0108 FIRE: 3 16:08:29 -709.474059* 0.0104 FIRE: 4 16:08:29 -709.474182* 0.0099 FIRE: 5 16:08:30 -709.474330* 0.0094 FIRE: 6 16:08:30 -709.474499* 0.0094 FIRE: 7 16:08:30 -709.474685* 0.0094 FIRE: 8 16:08:30 -709.474907* 0.0093 FIRE: 9 16:08:30 -709.475165* 0.0092 FIRE: 10 16:08:30 -709.475456* 0.0091 FIRE: 11 16:08:30 -709.475778* 0.0089 FIRE: 12 16:08:30 -709.476124* 0.0086 FIRE: 13 16:08:30 -709.476488* 0.0081 FIRE: 14 16:08:30 -709.476865* 0.0074 FIRE: 15 16:08:30 -709.477253* 0.0063 FIRE: 16 16:08:30 -709.477652* 0.0048 FIRE: 17 16:08:30 -709.478052* 0.0041 FIRE: 18 16:08:30 -709.478428* 0.0037 FIRE: 19 16:08:30 -709.478728* 0.0028 FIRE: 20 16:08:30 -709.478889* 0.0036 FIRE: 21 16:08:30 -709.478877* 0.0047 FIRE: 22 16:08:30 -709.478888* 0.0046 FIRE: 23 16:08:30 -709.478910* 0.0043 FIRE: 24 16:08:30 -709.478940* 0.0039 FIRE: 25 16:08:30 -709.478974* 0.0034 FIRE: 26 16:08:30 -709.479009* 0.0029 FIRE: 27 16:08:30 -709.479041* 0.0022 FIRE: 28 16:08:30 -709.479068* 0.0015 FIRE: 29 16:08:30 -709.479090* 0.0008 Relaxation Completed. Steps: 29 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.506361 Iterations: 175 Function evaluations: 386 Current VFE: 0.5063613543126166 Energy of Supercell: -711.6327629861537 Unrelaxed Cell Volume: 8887.134893216773 Current Relaxed Cell Volume: 8868.66242693993 Current Relaxation Volume: 18.47246627684217 Current Cell: [[2.06991599e+01 0.00000000e+00 0.00000000e+00] [3.59609737e-05 2.06991598e+01 0.00000000e+00] [8.37461060e-05 6.33926675e-05 2.06991583e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:37 -709.479104* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.506361 Iterations: 286 Function evaluations: 537 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:49 -709.479104* 0.0009 FIRE: 1 16:08:49 -709.479104* 0.0009 FIRE: 2 16:08:49 -709.479104* 0.0009 FIRE: 3 16:08:49 -709.479105* 0.0008 FIRE: 4 16:08:49 -709.479107* 0.0008 FIRE: 5 16:08:49 -709.479108* 0.0008 FIRE: 6 16:08:49 -709.479110* 0.0008 FIRE: 7 16:08:49 -709.479112* 0.0008 FIRE: 8 16:08:49 -709.479114* 0.0008 FIRE: 9 16:08:49 -709.479116* 0.0007 FIRE: 10 16:08:49 -709.479119* 0.0007 FIRE: 11 16:08:49 -709.479123* 0.0006 FIRE: 12 16:08:49 -709.479126* 0.0006 FIRE: 13 16:08:49 -709.479130* 0.0005 FIRE: 14 16:08:49 -709.479134* 0.0004 FIRE: 15 16:08:49 -709.479137* 0.0003 FIRE: 16 16:08:49 -709.479139* 0.0003 FIRE: 17 16:08:49 -709.479141* 0.0002 FIRE: 18 16:08:49 -709.479141* 0.0002 FIRE: 19 16:08:49 -709.479141* 0.0002 FIRE: 20 16:08:49 -709.479141* 0.0002 Optimization terminated successfully. Current function value: 0.506324 Iterations: 364 Function evaluations: 701 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.5063239268484949 Vacancy Formation Energy (unrelaxed): 0.6641644045434987 Unrelaxed Cell Volume: 8887.134893216773 Relaxed Cell Volume: 8868.66242693993 Relaxation Volume: 18.47246627684217 Relaxed Cell Vector: [20.6991696854885, 4.880776180969708e-07, 20.699168297756874, 4.829810548401948e-07, 1.2788759934424695e-06, 20.699169591796057] Unrelaxed Cell Vector: [20.713520765304565, 0.0, 20.713520765304565, 0.0, 0.0, 20.713520765304565] Relaxed Cell: [[2.06991697e+01 0.00000000e+00 0.00000000e+00] [4.88077618e-07 2.06991683e+01 0.00000000e+00] [4.82981055e-07 1.27887599e-06 2.06991696e+01]] Unrelaxed Cell: [[20.71352077 0. 0. ] [ 0. 20.71352077 0. ] [ 0. 0. 20.71352077]] Supercell Size: 7 Unrelaxed Cell: [[24.16577423 0. 0. ] [ 0. 24.16577423 0. ] [ 0. 0. 24.16577423]] Unrelaxed Cell Vector: [24.16577422618866, 0.0, 24.16577422618866, 0.0, 0.0, 24.16577422618866] Unrelaxed Cell Energy: -1130.0464708530608 Energy of Unrelaxed Cell With Vacancy: -1130.0464708530608 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:58 -1127.735008* 0.0724 FIRE: 1 16:08:58 -1127.735507* 0.0718 FIRE: 2 16:08:58 -1127.736487* 0.0706 FIRE: 3 16:08:58 -1127.737916* 0.0689 FIRE: 4 16:08:58 -1127.739749* 0.0666 FIRE: 5 16:08:58 -1127.741923* 0.0638 FIRE: 6 16:08:58 -1127.744370* 0.0605 FIRE: 7 16:08:58 -1127.747011* 0.0567 FIRE: 8 16:08:58 -1127.750056* 0.0520 FIRE: 9 16:08:58 -1127.753437* 0.0462 FIRE: 10 16:08:58 -1127.757016* 0.0392 FIRE: 11 16:08:58 -1127.760567* 0.0309 FIRE: 12 16:08:58 -1127.763781* 0.0213 FIRE: 13 16:08:58 -1127.766299* 0.0124 FIRE: 14 16:08:58 -1127.767840* 0.0129 FIRE: 15 16:08:58 -1127.768381* 0.0124 FIRE: 16 16:08:58 -1127.768437* 0.0124 FIRE: 17 16:08:58 -1127.768545* 0.0122 FIRE: 18 16:08:58 -1127.768701* 0.0119 FIRE: 19 16:08:58 -1127.768900* 0.0116 FIRE: 20 16:08:58 -1127.769134* 0.0112 FIRE: 21 16:08:58 -1127.769393* 0.0107 FIRE: 22 16:08:58 -1127.769667* 0.0101 FIRE: 23 16:08:58 -1127.769976* 0.0094 FIRE: 24 16:08:58 -1127.770310* 0.0086 FIRE: 25 16:08:58 -1127.770651* 0.0075 FIRE: 26 16:08:58 -1127.770974* 0.0063 FIRE: 27 16:08:58 -1127.771254* 0.0049 FIRE: 28 16:08:58 -1127.771469* 0.0043 FIRE: 29 16:08:58 -1127.771620* 0.0059 FIRE: 30 16:08:58 -1127.771732* 0.0069 FIRE: 31 16:08:58 -1127.771839* 0.0070 FIRE: 32 16:08:58 -1127.771965* 0.0061 FIRE: 33 16:08:58 -1127.772550* 0.0383 FIRE: 34 16:08:59 -1127.778389* 0.1262 FIRE: 35 16:08:59 -1127.814674* 0.1685 FIRE: 36 16:08:59 -1127.856042* 0.0422 FIRE: 37 16:08:59 -1127.862848* 0.0492 FIRE: 38 16:08:59 -1127.866543* 0.0361 FIRE: 39 16:08:59 -1127.868196* 0.0343 FIRE: 40 16:08:59 -1127.871213* 0.0309 FIRE: 41 16:08:59 -1127.875062* 0.0258 FIRE: 42 16:08:59 -1127.879064* 0.0196 FIRE: 43 16:08:59 -1127.882528* 0.0143 FIRE: 44 16:08:59 -1127.884919* 0.0132 FIRE: 45 16:08:59 -1127.886038* 0.0113 FIRE: 46 16:08:59 -1127.886099* 0.0124 FIRE: 47 16:08:59 -1127.886168* 0.0122 FIRE: 48 16:08:59 -1127.886302* 0.0117 FIRE: 49 16:08:59 -1127.886495* 0.0109 FIRE: 50 16:08:59 -1127.886737* 0.0100 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.511639 Iterations: 270 Function evaluations: 524 Current VFE: 0.51163872770735 Energy of Supercell: -1130.0464708530608 Unrelaxed Cell Volume: 14112.441057284019 Current Relaxed Cell Volume: 14095.666191778464 Current Relaxation Volume: 16.77486550555477 Current Cell: [[2.41561956e+01 0.00000000e+00 0.00000000e+00] [6.92636389e-05 2.41561944e+01 0.00000000e+00] [2.77230975e-05 2.91439197e-05 2.41561965e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:08 -1127.887534* 0.0108 FIRE: 1 16:09:08 -1127.887566* 0.0107 FIRE: 2 16:09:08 -1127.887629* 0.0104 FIRE: 3 16:09:08 -1127.887721* 0.0101 FIRE: 4 16:09:08 -1127.887840* 0.0096 FIRE: 5 16:09:08 -1127.887984* 0.0092 FIRE: 6 16:09:08 -1127.888149* 0.0092 FIRE: 7 16:09:08 -1127.888331* 0.0092 FIRE: 8 16:09:08 -1127.888549* 0.0091 FIRE: 9 16:09:08 -1127.888802* 0.0091 FIRE: 10 16:09:08 -1127.889091* 0.0090 FIRE: 11 16:09:08 -1127.889411* 0.0089 FIRE: 12 16:09:08 -1127.889760* 0.0086 FIRE: 13 16:09:08 -1127.890132* 0.0082 FIRE: 14 16:09:08 -1127.890524* 0.0075 FIRE: 15 16:09:08 -1127.890935* 0.0065 FIRE: 16 16:09:08 -1127.891366* 0.0052 FIRE: 17 16:09:08 -1127.891809* 0.0041 FIRE: 18 16:09:08 -1127.892237* 0.0038 FIRE: 19 16:09:08 -1127.892597* 0.0029 FIRE: 20 16:09:08 -1127.892826* 0.0034 FIRE: 21 16:09:08 -1127.892886* 0.0046 FIRE: 22 16:09:08 -1127.892898* 0.0045 FIRE: 23 16:09:08 -1127.892921* 0.0042 FIRE: 24 16:09:08 -1127.892952* 0.0038 FIRE: 25 16:09:08 -1127.892989* 0.0033 FIRE: 26 16:09:08 -1127.893027* 0.0028 FIRE: 27 16:09:08 -1127.893062* 0.0021 FIRE: 28 16:09:09 -1127.893093* 0.0014 FIRE: 29 16:09:09 -1127.893120* 0.0007 Relaxation Completed. Steps: 29 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.506044 Iterations: 170 Function evaluations: 376 Current VFE: 0.5060438271611929 Energy of Supercell: -1130.0464708530608 Unrelaxed Cell Volume: 14112.441057284019 Current Relaxed Cell Volume: 14093.865457223677 Current Relaxation Volume: 18.575600060341458 Current Cell: [[2.41551666e+01 0.00000000e+00 0.00000000e+00] [6.89615672e-05 2.41551673e+01 0.00000000e+00] [2.83484305e-05 2.94661004e-05 2.41551664e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:18 -1127.893129* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.506044 Iterations: 268 Function evaluations: 507 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:27 -1127.893129* 0.0007 FIRE: 1 16:09:27 -1127.893129* 0.0007 FIRE: 2 16:09:27 -1127.893130* 0.0007 FIRE: 3 16:09:27 -1127.893131* 0.0007 FIRE: 4 16:09:27 -1127.893133* 0.0007 FIRE: 5 16:09:27 -1127.893135* 0.0007 FIRE: 6 16:09:27 -1127.893137* 0.0006 FIRE: 7 16:09:27 -1127.893140* 0.0006 FIRE: 8 16:09:27 -1127.893143* 0.0006 FIRE: 9 16:09:27 -1127.893147* 0.0006 FIRE: 10 16:09:27 -1127.893151* 0.0005 FIRE: 11 16:09:27 -1127.893156* 0.0005 FIRE: 12 16:09:27 -1127.893161* 0.0004 FIRE: 13 16:09:27 -1127.893167* 0.0004 FIRE: 14 16:09:27 -1127.893173* 0.0003 FIRE: 15 16:09:27 -1127.893179* 0.0002 FIRE: 16 16:09:27 -1127.893184* 0.0003 FIRE: 17 16:09:27 -1127.893189* 0.0003 FIRE: 18 16:09:27 -1127.893192* 0.0002 FIRE: 19 16:09:27 -1127.893193* 0.0003 FIRE: 20 16:09:27 -1127.893194* 0.0004 Optimization terminated successfully. Current function value: 0.505979 Iterations: 323 Function evaluations: 649 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.5059790795821755 Vacancy Formation Energy (unrelaxed): 0.6641644045432713 Unrelaxed Cell Volume: 14112.441057284019 Relaxed Cell Volume: 14093.865457223677 Relaxation Volume: 18.575600060341458 Relaxed Cell Vector: [24.155183576256572, 2.969492128129254e-06, 24.155186703019652, -7.995927394494763e-06, 1.8171501560312955e-05, 24.155187539600103] Unrelaxed Cell Vector: [24.16577422618866, 0.0, 24.16577422618866, 0.0, 0.0, 24.16577422618866] Relaxed Cell: [[ 2.41551836e+01 0.00000000e+00 0.00000000e+00] [ 2.96949213e-06 2.41551867e+01 0.00000000e+00] [-7.99592739e-06 1.81715016e-05 2.41551875e+01]] Unrelaxed Cell: [[24.16577423 0. 0. ] [ 0. 24.16577423 0. ] [ 0. 0. 24.16577423]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.6641644045432713, 0.6641644045434987, 0.6641644045432713] Formation Energy By Size: [0.5076823938674124, 0.5063239268484949, 0.5059790795821755] Relaxation Volume By Size: [18.28627617944585, 18.47246627684217, 18.575600060341458] [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: [0.6641644 0.6641644] Fitting Results: (array([ 6.64164405e-01, -6.74553122e-11]), 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: [0.50768239 0.50632393] Fitting Results: (array([0.5044579 , 0.40306164]), 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: [18.28627618 18.47246628] Fitting Results: (array([ 18.72822191, -55.24321571]), 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: [0.6641644 0.6641644] Fitting Results: (array([6.64164405e-01, 1.32628831e-10]), 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: [0.50632393 0.50597908] Fitting Results: (array([0.50539257, 0.20117358]), 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: [18.47246628 18.57560006] Fitting Results: (array([ 18.7510087, -60.1651634]), 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: [0.6641644 0.6641644 0.6641644] Fitting Results: (array([ 6.64164405e-01, -9.37072273e-12]), array([3.32846263e-26]), 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: [0.50768239 0.50632393 0.50597908] Fitting Results: (array([0.50487691, 0.34446081]), array([3.38842625e-08]), 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: [18.28627618 18.47246628 18.57560006] Fitting Results: (array([ 18.73843717, -56.6718799 ]), array([2.01395949e-05]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.6641644 0.6641644 0.6641644] Fitting Results: (array([ 6.64164405e-01, 1.20580099e-09, -5.18029389e-09]), 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: [0.50768239 0.50632393 0.50597908] Fitting Results: (array([ 0.50637246, -0.88160796, 5.22674816]), 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: [18.28627618 18.47246628 18.57560006] Fitting Results: (array([ 18.77489808, -86.56293019, 127.42596203]), 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: [0.6641644 0.6641644 0.6641644] Fitting Results: (array([ 6.64164405e-01, 6.22188481e-10, -1.21439371e-08]), 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: [0.50768239 0.50632393 0.50597908] Fitting Results: (array([ 0.50610358, -0.2927619 , 12.25283779]), 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: [18.28627618 18.47246628 18.57560006] Fitting Results: (array([ 18.76834291, -72.20710649, 298.71912597]), 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: [0.6641644 0.6641644 0.6641644] Fitting Results: (array([ 6.64164405e-01, 4.29566827e-10, -3.93532959e-08]), 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: [0.50768239 0.50632393 0.50597908] Fitting Results: (array([ 0.5059285 , -0.09841291, 39.70619648]), 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: [18.28627618 18.47246628 18.57560006] Fitting Results: (array([ 18.76407452, -67.46895831, 968.02067522]), 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: [[0.664164404543811, 0.6641644045428846], [0.6641644045433959], [0.6641644045419133], [0.66416440454218], [0.6641644045423535]] Formation Energy Fits By Size: [[0.5044579007236083, 0.5053925676961518], [0.5048769096578346], [0.5063724604899472], [0.5061035810124996], [0.5059285005932526]] Relaxation Volume Fits By Size: [[18.728221905133825, 18.75100869999379], [18.73843716993849], [18.77489808170182], [18.7683429110639], [18.764074522734607]] [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" 0.6641644045428846 "source-unit" "eV" "source-std-uncert-value" 6.474757901742123e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.4522534608840942 "source-unit" "angstrom" } "host-b" { "source-value" 3.4522534608840942 "source-unit" "angstrom" } "host-c" { "source-value" 3.4522534608840942 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.6472980624679203 "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" 3.4522534608840942 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.4522534608840942 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.4522534608840942 "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" [ "Li" ] } } { "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" 0.5053925676961518 "source-unit" "eV" "source-std-uncert-value" 0.000982029600531864 } "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" 3.4522534608840942 "source-unit" "angstrom" } "host-b" { "source-value" 3.4522534608840942 "source-unit" "angstrom" } "host-c" { "source-value" 3.4522534608840942 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.6472980624679203 "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" 3.4522534608840942 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.4522534608840942 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.4522534608840942 "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" [ "Li" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 18.75100869999379 "source-unit" "angstrom^3" "source-std-uncert-value" 0.041175149189580755 } "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" 3.4522534608840942 "source-unit" "angstrom" } "host-b" { "source-value" 3.4522534608840942 "source-unit" "angstrom" } "host-c" { "source-value" 3.4522534608840942 "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" [ "Li" ] } } ]