Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Mo bcc SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 [2.459976688027382] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.29988344 0. 0. ] [ 0. 12.29988344 0. ] [ 0. 0. 12.29988344]] Unrelaxed Cell Vector: [12.29988344013691, 0.0, 12.29988344013691, 0.0, 0.0, 12.29988344013691] Unrelaxed Cell Energy: -3169.712645298077 Energy of Unrelaxed Cell With Vacancy: -3169.712645298077 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:50 -3144.354944* 6.6378 FIRE: 1 13:44:50 -3147.000146* 3.0423 FIRE: 2 13:44:50 -3147.998478* 3.3967 FIRE: 3 13:44:50 -3148.832142* 3.0364 FIRE: 4 13:44:50 -3149.496318* 1.6844 FIRE: 5 13:44:50 -3149.614691* 1.8305 FIRE: 6 13:44:50 -3149.845900* 1.3908 FIRE: 7 13:44:50 -3150.153230* 0.9348 FIRE: 8 13:44:50 -3150.366696* 0.7237 FIRE: 9 13:44:50 -3150.444756* 0.7143 FIRE: 10 13:44:50 -3150.456695* 0.6598 FIRE: 11 13:44:50 -3150.477623* 0.5549 FIRE: 12 13:44:50 -3150.502511* 0.4080 FIRE: 13 13:44:50 -3150.525783* 0.2317 FIRE: 14 13:44:50 -3150.543140* 0.1927 FIRE: 15 13:44:50 -3150.553332* 0.1999 FIRE: 16 13:44:50 -3150.558833* 0.2688 FIRE: 17 13:44:50 -3150.564374* 0.3574 FIRE: 18 13:44:50 -3150.573968* 0.3792 FIRE: 19 13:44:50 -3150.589439* 0.3202 FIRE: 20 13:44:50 -3150.607946* 0.1767 FIRE: 21 13:44:50 -3150.622144* 0.1712 FIRE: 22 13:44:50 -3150.627095* 0.2467 FIRE: 23 13:44:50 -3150.627980* 0.2348 FIRE: 24 13:44:50 -3150.629582* 0.2116 FIRE: 25 13:44:50 -3150.631604* 0.1786 FIRE: 26 13:44:50 -3150.633692* 0.1441 FIRE: 27 13:44:50 -3150.635526* 0.1259 FIRE: 28 13:44:50 -3150.636909* 0.1063 FIRE: 29 13:44:50 -3150.637841* 0.0939 FIRE: 30 13:44:50 -3150.638561* 0.1064 FIRE: 31 13:44:50 -3150.639307* 0.1105 FIRE: 32 13:44:50 -3150.640314* 0.1033 FIRE: 33 13:44:50 -3150.641616* 0.0827 FIRE: 34 13:44:50 -3150.642906* 0.0483 FIRE: 35 13:44:50 -3150.643682* 0.0438 FIRE: 36 13:44:50 -3150.643888* 0.0479 FIRE: 37 13:44:50 -3150.643992* 0.0453 FIRE: 38 13:44:50 -3150.644181* 0.0403 FIRE: 39 13:44:50 -3150.644425* 0.0355 FIRE: 40 13:44:50 -3150.644684* 0.0336 FIRE: 41 13:44:50 -3150.644923* 0.0311 FIRE: 42 13:44:50 -3150.645116* 0.0280 FIRE: 43 13:44:50 -3150.645258* 0.0257 FIRE: 44 13:44:50 -3150.645369* 0.0278 FIRE: 45 13:44:50 -3150.645468* 0.0311 FIRE: 46 13:44:50 -3150.645575* 0.0287 FIRE: 47 13:44:50 -3150.645691* 0.0203 FIRE: 48 13:44:50 -3150.645787* 0.0153 FIRE: 49 13:44:50 -3150.645819* 0.0207 FIRE: 50 13:44:50 -3150.645825* 0.0204 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.384791 Iterations: 335 Function evaluations: 632 Current VFE: 6.384791324850539 Energy of Supercell: -3169.712645298077 Unrelaxed Cell Volume: 1860.8140974762687 Current Relaxed Cell Volume: 1859.2061174344108 Current Relaxation Volume: 1.6079800418578998 Current Cell: [[ 1.22963391e+01 0.00000000e+00 0.00000000e+00] [-5.71050033e-07 1.22963398e+01 0.00000000e+00] [ 3.45003150e-07 -4.30726524e-07 1.22963397e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:58 -3150.649003* 0.0181 FIRE: 1 13:44:58 -3150.649118* 0.0122 FIRE: 2 13:44:58 -3150.649173* 0.0099 FIRE: 3 13:44:58 -3150.649182* 0.0083 FIRE: 4 13:44:58 -3150.649193* 0.0058 FIRE: 5 13:44:58 -3150.649201* 0.0058 FIRE: 6 13:44:58 -3150.649206* 0.0057 FIRE: 7 13:44:58 -3150.649213* 0.0049 FIRE: 8 13:44:58 -3150.649219* 0.0036 FIRE: 9 13:44:58 -3150.649225* 0.0036 FIRE: 10 13:44:58 -3150.649230* 0.0041 FIRE: 11 13:44:58 -3150.649235* 0.0034 FIRE: 12 13:44:58 -3150.649235* 0.0014 FIRE: 13 13:44:58 -3150.649235* 0.0013 FIRE: 14 13:44:58 -3150.649235* 0.0012 FIRE: 15 13:44:58 -3150.649235* 0.0009 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.384559 Iterations: 160 Function evaluations: 360 Current VFE: 6.384559069891111 Energy of Supercell: -3169.712645298077 Unrelaxed Cell Volume: 1860.8140974762687 Current Relaxed Cell Volume: 1859.2183708271793 Current Relaxation Volume: 1.595726649089329 Current Cell: [[ 1.22963664e+01 0.00000000e+00 0.00000000e+00] [-5.78887553e-07 1.22963667e+01 0.00000000e+00] [ 3.55853159e-07 -4.41876723e-07 1.22963665e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:02 -3150.649236* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.384559 Iterations: 128 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:06 -3150.649236* 0.0009 FIRE: 1 13:45:06 -3150.649236* 0.0006 FIRE: 2 13:45:06 -3150.649236* 0.0006 FIRE: 3 13:45:06 -3150.649236* 0.0005 FIRE: 4 13:45:06 -3150.649236* 0.0004 FIRE: 5 13:45:06 -3150.649236* 0.0003 FIRE: 6 13:45:06 -3150.649236* 0.0003 FIRE: 7 13:45:06 -3150.649236* 0.0003 FIRE: 8 13:45:06 -3150.649236* 0.0003 FIRE: 9 13:45:06 -3150.649236* 0.0003 FIRE: 10 13:45:06 -3150.649236* 0.0002 FIRE: 11 13:45:06 -3150.649236* 0.0001 FIRE: 12 13:45:06 -3150.649236* 0.0002 FIRE: 13 13:45:06 -3150.649236* 0.0001 FIRE: 14 13:45:06 -3150.649236* 0.0001 FIRE: 15 13:45:06 -3150.649236* 0.0001 FIRE: 16 13:45:06 -3150.649236* 0.0001 FIRE: 17 13:45:06 -3150.649236* 0.0001 FIRE: 18 13:45:06 -3150.649236* 0.0001 FIRE: 19 13:45:06 -3150.649236* 0.0001 FIRE: 20 13:45:06 -3150.649236* 0.0001 Optimization terminated successfully. Current function value: 6.384558 Iterations: 159 Function evaluations: 398 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 6.384558275093696 Vacancy Formation Energy (unrelaxed): 12.678850581182814 Unrelaxed Cell Volume: 1860.8140974762687 Relaxed Cell Volume: 1859.2183708271793 Relaxation Volume: 1.595726649089329 Relaxed Cell Vector: [12.296365116917858, -5.905582943771097e-07, 12.296365644546693, 3.6428210286155086e-07, -4.3793457127792667e-07, 12.29636498796754] Unrelaxed Cell Vector: [12.29988344013691, 0.0, 12.29988344013691, 0.0, 0.0, 12.29988344013691] Relaxed Cell: [[ 1.22963651e+01 0.00000000e+00 0.00000000e+00] [-5.90558294e-07 1.22963656e+01 0.00000000e+00] [ 3.64282103e-07 -4.37934571e-07 1.22963650e+01]] Unrelaxed Cell: [[12.29988344 0. 0. ] [ 0. 12.29988344 0. ] [ 0. 0. 12.29988344]] Supercell Size: 6 Unrelaxed Cell: [[14.75986013 0. 0. ] [ 0. 14.75986013 0. ] [ 0. 0. 14.75986013]] Unrelaxed Cell Vector: [14.759860128164291, 0.0, 14.759860128164291, 0.0, 0.0, 14.759860128164291] Unrelaxed Cell Energy: -5477.263451074957 Energy of Unrelaxed Cell With Vacancy: -5477.263451074957 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:10 -5451.905750* 6.6378 FIRE: 1 13:45:10 -5454.550834* 3.0423 FIRE: 2 13:45:10 -5455.549495* 3.3936 FIRE: 3 13:45:10 -5456.385861* 3.0321 FIRE: 4 13:45:10 -5457.052366* 1.6811 FIRE: 5 13:45:10 -5457.168070* 1.8115 FIRE: 6 13:45:10 -5457.400037* 1.3739 FIRE: 7 13:45:10 -5457.707971* 0.9311 FIRE: 8 13:45:10 -5457.920375* 0.7240 FIRE: 9 13:45:10 -5457.996897* 0.7120 FIRE: 10 13:45:10 -5458.009510* 0.6571 FIRE: 11 13:45:10 -5458.031827* 0.5517 FIRE: 12 13:45:10 -5458.058890* 0.4042 FIRE: 13 13:45:10 -5458.085185* 0.2275 FIRE: 14 13:45:10 -5458.106443* 0.2089 FIRE: 15 13:45:10 -5458.121324* 0.1929 FIRE: 16 13:45:11 -5458.131990* 0.2711 FIRE: 17 13:45:11 -5458.143515* 0.3586 FIRE: 18 13:45:11 -5458.160085* 0.3767 FIRE: 19 13:45:11 -5458.183862* 0.3100 FIRE: 20 13:45:11 -5458.212230* 0.1888 FIRE: 21 13:45:11 -5458.237724* 0.1828 FIRE: 22 13:45:11 -5458.254765* 0.2790 FIRE: 23 13:45:11 -5458.268045* 0.3767 FIRE: 24 13:45:11 -5458.284050* 0.3001 FIRE: 25 13:45:11 -5458.296607* 0.0970 FIRE: 26 13:45:11 -5458.295775* 0.1940 FIRE: 27 13:45:11 -5458.297264* 0.1752 FIRE: 28 13:45:11 -5458.299572* 0.1399 FIRE: 29 13:45:11 -5458.301697* 0.0918 FIRE: 30 13:45:11 -5458.302827* 0.0364 FIRE: 31 13:45:11 -5458.302880* 0.0767 FIRE: 32 13:45:11 -5458.302939* 0.0743 FIRE: 33 13:45:11 -5458.303052* 0.0695 FIRE: 34 13:45:11 -5458.303208* 0.0625 FIRE: 35 13:45:11 -5458.303390* 0.0535 FIRE: 36 13:45:11 -5458.303582* 0.0430 FIRE: 37 13:45:11 -5458.303768* 0.0312 FIRE: 38 13:45:11 -5458.303936* 0.0214 FIRE: 39 13:45:11 -5458.304092* 0.0213 FIRE: 40 13:45:11 -5458.304229* 0.0210 FIRE: 41 13:45:11 -5458.304355* 0.0217 FIRE: 42 13:45:11 -5458.304488* 0.0314 FIRE: 43 13:45:11 -5458.304654* 0.0365 FIRE: 44 13:45:11 -5458.304864* 0.0356 FIRE: 45 13:45:11 -5458.305098* 0.0278 FIRE: 46 13:45:11 -5458.305294* 0.0133 FIRE: 47 13:45:11 -5458.305388* 0.0178 FIRE: 48 13:45:11 -5458.305402* 0.0249 FIRE: 49 13:45:11 -5458.305413* 0.0241 FIRE: 50 13:45:11 -5458.305433* 0.0225 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.277689 Iterations: 392 Function evaluations: 704 Current VFE: 6.277689322320839 Energy of Supercell: -5477.263451074957 Unrelaxed Cell Volume: 3215.486760438992 Current Relaxed Cell Volume: 3214.04761551759 Current Relaxation Volume: 1.4391449214017484 Current Cell: [[ 1.47576583e+01 0.00000000e+00 0.00000000e+00] [-4.00348822e-07 1.47576569e+01 0.00000000e+00] [ 3.38482971e-07 7.53615743e-09 1.47576582e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:24 -5458.306911* 0.0243 FIRE: 1 13:45:24 -5458.307014* 0.0142 FIRE: 2 13:45:24 -5458.307034* 0.0238 FIRE: 3 13:45:24 -5458.307068* 0.0172 FIRE: 4 13:45:24 -5458.307099* 0.0072 FIRE: 5 13:45:24 -5458.307102* 0.0076 FIRE: 6 13:45:24 -5458.307104* 0.0073 FIRE: 7 13:45:24 -5458.307108* 0.0066 FIRE: 8 13:45:24 -5458.307113* 0.0057 FIRE: 9 13:45:24 -5458.307118* 0.0053 FIRE: 10 13:45:24 -5458.307122* 0.0055 FIRE: 11 13:45:24 -5458.307125* 0.0057 FIRE: 12 13:45:24 -5458.307128* 0.0057 FIRE: 13 13:45:24 -5458.307132* 0.0059 FIRE: 14 13:45:24 -5458.307137* 0.0059 FIRE: 15 13:45:24 -5458.307144* 0.0048 FIRE: 16 13:45:24 -5458.307152* 0.0032 FIRE: 17 13:45:24 -5458.307158* 0.0022 FIRE: 18 13:45:24 -5458.307163* 0.0030 FIRE: 19 13:45:24 -5458.307168* 0.0032 FIRE: 20 13:45:24 -5458.307173* 0.0018 FIRE: 21 13:45:24 -5458.307175* 0.0015 FIRE: 22 13:45:24 -5458.307175* 0.0013 FIRE: 23 13:45:24 -5458.307175* 0.0011 FIRE: 24 13:45:24 -5458.307175* 0.0008 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.277425 Iterations: 146 Function evaluations: 339 Current VFE: 6.277424952846559 Energy of Supercell: -5477.263451074957 Unrelaxed Cell Volume: 3215.486760438992 Current Relaxed Cell Volume: 3214.028131832945 Current Relaxation Volume: 1.4586286060471139 Current Cell: [[ 1.47576291e+01 0.00000000e+00 0.00000000e+00] [-4.06517540e-07 1.47576275e+01 0.00000000e+00] [ 3.32417587e-07 7.70780643e-09 1.47576273e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:31 -5458.307176* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.277425 Iterations: 118 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:36 -5458.307176* 0.0008 FIRE: 1 13:45:36 -5458.307176* 0.0006 FIRE: 2 13:45:36 -5458.307176* 0.0008 FIRE: 3 13:45:36 -5458.307176* 0.0002 FIRE: 4 13:45:36 -5458.307176* 0.0007 FIRE: 5 13:45:36 -5458.307176* 0.0005 FIRE: 6 13:45:36 -5458.307176* 0.0003 FIRE: 7 13:45:36 -5458.307176* 0.0003 FIRE: 8 13:45:36 -5458.307176* 0.0003 FIRE: 9 13:45:36 -5458.307176* 0.0003 FIRE: 10 13:45:36 -5458.307176* 0.0002 FIRE: 11 13:45:36 -5458.307176* 0.0002 FIRE: 12 13:45:36 -5458.307176* 0.0002 FIRE: 13 13:45:36 -5458.307176* 0.0002 FIRE: 14 13:45:36 -5458.307176* 0.0002 FIRE: 15 13:45:36 -5458.307176* 0.0002 FIRE: 16 13:45:36 -5458.307176* 0.0002 FIRE: 17 13:45:36 -5458.307176* 0.0001 FIRE: 18 13:45:36 -5458.307176* 0.0001 FIRE: 19 13:45:36 -5458.307176* 0.0001 FIRE: 20 13:45:36 -5458.307176* 0.0001 Optimization terminated successfully. Current function value: 6.277424 Iterations: 162 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 6.277424029909525 Vacancy Formation Energy (unrelaxed): 12.678850581176448 Unrelaxed Cell Volume: 3215.486760438992 Relaxed Cell Volume: 3214.028131832945 Relaxation Volume: 1.4586286060471139 Relaxed Cell Vector: [14.757627465633828, -4.1662247358382525e-07, 14.757627598008305, 3.3624583090423416e-07, 7.759627995164648e-09, 14.757628405086985] Unrelaxed Cell Vector: [14.759860128164291, 0.0, 14.759860128164291, 0.0, 0.0, 14.759860128164291] Relaxed Cell: [[ 1.47576275e+01 0.00000000e+00 0.00000000e+00] [-4.16622474e-07 1.47576276e+01 0.00000000e+00] [ 3.36245831e-07 7.75962800e-09 1.47576284e+01]] Unrelaxed Cell: [[14.75986013 0. 0. ] [ 0. 14.75986013 0. ] [ 0. 0. 14.75986013]] Supercell Size: 7 Unrelaxed Cell: [[17.21983682 0. 0. ] [ 0. 17.21983682 0. ] [ 0. 0. 17.21983682]] Unrelaxed Cell Vector: [17.219836816191673, 0.0, 17.219836816191673, 0.0, 0.0, 17.219836816191673] Unrelaxed Cell Energy: -8697.691498696708 Energy of Unrelaxed Cell With Vacancy: -8697.691498696708 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:43 -8672.333798* 6.6378 FIRE: 1 13:45:43 -8674.978882* 3.0423 FIRE: 2 13:45:43 -8675.977475* 3.3936 FIRE: 3 13:45:43 -8676.813443* 3.0318 FIRE: 4 13:45:43 -8677.480648* 1.6816 FIRE: 5 13:45:43 -8677.599577* 1.8124 FIRE: 6 13:45:43 -8677.830776* 1.3745 FIRE: 7 13:45:43 -8678.137429* 0.9307 FIRE: 8 13:45:43 -8678.349017* 0.7227 FIRE: 9 13:45:43 -8678.426403* 0.7136 FIRE: 10 13:45:43 -8678.439069* 0.6587 FIRE: 11 13:45:43 -8678.461455* 0.5532 FIRE: 12 13:45:43 -8678.488539* 0.4056 FIRE: 13 13:45:43 -8678.514760* 0.2287 FIRE: 14 13:45:43 -8678.535856* 0.2066 FIRE: 15 13:45:43 -8678.550598* 0.1935 FIRE: 16 13:45:43 -8678.561346* 0.2705 FIRE: 17 13:45:43 -8678.573441* 0.3588 FIRE: 18 13:45:43 -8678.591381* 0.3783 FIRE: 19 13:45:43 -8678.617588* 0.3134 FIRE: 20 13:45:43 -8678.649507* 0.1864 FIRE: 21 13:45:43 -8678.679482* 0.1825 FIRE: 22 13:45:43 -8678.701923* 0.2740 FIRE: 23 13:45:44 -8678.722416* 0.3756 FIRE: 24 13:45:44 -8678.748179* 0.3028 FIRE: 25 13:45:44 -8678.770832* 0.0980 FIRE: 26 13:45:44 -8678.777468* 0.1921 FIRE: 27 13:45:44 -8678.779097* 0.1734 FIRE: 28 13:45:44 -8678.781619* 0.1379 FIRE: 29 13:45:44 -8678.783932* 0.0899 FIRE: 30 13:45:44 -8678.785130* 0.0348 FIRE: 31 13:45:44 -8678.785121* 0.0838 FIRE: 32 13:45:44 -8678.785185* 0.0812 FIRE: 33 13:45:44 -8678.785306* 0.0762 FIRE: 34 13:45:44 -8678.785474* 0.0688 FIRE: 35 13:45:44 -8678.785672* 0.0594 FIRE: 36 13:45:44 -8678.785883* 0.0483 FIRE: 37 13:45:44 -8678.786090* 0.0359 FIRE: 38 13:45:44 -8678.786280* 0.0294 FIRE: 39 13:45:44 -8678.786462* 0.0288 FIRE: 40 13:45:44 -8678.786629* 0.0280 FIRE: 41 13:45:44 -8678.786790* 0.0269 FIRE: 42 13:45:44 -8678.786966* 0.0304 FIRE: 43 13:45:44 -8678.787190* 0.0360 FIRE: 44 13:45:44 -8678.787483* 0.0352 FIRE: 45 13:45:44 -8678.787833* 0.0271 FIRE: 46 13:45:44 -8678.788183* 0.0160 FIRE: 47 13:45:44 -8678.788461* 0.0138 FIRE: 48 13:45:44 -8678.788667* 0.0206 FIRE: 49 13:45:44 -8678.788883* 0.0229 FIRE: 50 13:45:44 -8678.789126* 0.0118 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.222675 Iterations: 316 Function evaluations: 594 Current VFE: 6.2226747360018635 Energy of Supercell: -8697.691498696708 Unrelaxed Cell Volume: 5106.073883474882 Current Relaxed Cell Volume: 5104.702205037764 Current Relaxation Volume: 1.3716784371181348 Current Cell: [[1.72182927e+01 0.00000000e+00 0.00000000e+00] [8.56273933e-06 1.72182936e+01 0.00000000e+00] [1.88743909e-05 1.94653834e-06 1.72182979e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:02 -8678.789973* 0.0124 FIRE: 1 13:46:02 -8678.790069* 0.0098 FIRE: 2 13:46:02 -8678.790128* 0.0164 FIRE: 3 13:46:02 -8678.790221* 0.0057 FIRE: 4 13:46:02 -8678.790236* 0.0161 FIRE: 5 13:46:02 -8678.790252* 0.0120 FIRE: 6 13:46:02 -8678.790270* 0.0060 FIRE: 7 13:46:02 -8678.790279* 0.0056 FIRE: 8 13:46:02 -8678.790282* 0.0071 FIRE: 9 13:46:02 -8678.790284* 0.0067 FIRE: 10 13:46:02 -8678.790287* 0.0060 FIRE: 11 13:46:02 -8678.790291* 0.0050 FIRE: 12 13:46:02 -8678.790295* 0.0038 FIRE: 13 13:46:02 -8678.790298* 0.0034 FIRE: 14 13:46:02 -8678.790300* 0.0036 FIRE: 15 13:46:02 -8678.790301* 0.0041 FIRE: 16 13:46:02 -8678.790303* 0.0050 FIRE: 17 13:46:02 -8678.790305* 0.0052 FIRE: 18 13:46:02 -8678.790309* 0.0044 FIRE: 19 13:46:02 -8678.790314* 0.0026 FIRE: 20 13:46:02 -8678.790318* 0.0018 FIRE: 21 13:46:02 -8678.790321* 0.0027 FIRE: 22 13:46:02 -8678.790324* 0.0041 FIRE: 23 13:46:02 -8678.790328* 0.0034 FIRE: 24 13:46:02 -8678.790332* 0.0013 FIRE: 25 13:46:02 -8678.790333* 0.0024 FIRE: 26 13:46:02 -8678.790333* 0.0020 FIRE: 27 13:46:02 -8678.790334* 0.0014 FIRE: 28 13:46:02 -8678.790334* 0.0007 Relaxation Completed. Steps: 28 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.222314 Iterations: 146 Function evaluations: 336 Current VFE: 6.222313959930034 Energy of Supercell: -8697.691498696708 Unrelaxed Cell Volume: 5106.073883474882 Current Relaxed Cell Volume: 5104.715530943852 Current Relaxation Volume: 1.3583525310295954 Current Cell: [[1.72183101e+01 0.00000000e+00 0.00000000e+00] [8.68171330e-06 1.72183091e+01 0.00000000e+00] [1.85871749e-05 2.00041979e-06 1.72183100e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:21 -8678.790334* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.222314 Iterations: 226 Function evaluations: 441 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:40 -8678.790334* 0.0007 FIRE: 1 13:46:40 -8678.790334* 0.0005 FIRE: 2 13:46:40 -8678.790335* 0.0009 FIRE: 3 13:46:40 -8678.790335* 0.0003 FIRE: 4 13:46:40 -8678.790335* 0.0009 FIRE: 5 13:46:40 -8678.790335* 0.0007 FIRE: 6 13:46:40 -8678.790335* 0.0003 FIRE: 7 13:46:40 -8678.790335* 0.0003 FIRE: 8 13:46:40 -8678.790335* 0.0003 FIRE: 9 13:46:40 -8678.790335* 0.0003 FIRE: 10 13:46:40 -8678.790335* 0.0002 FIRE: 11 13:46:40 -8678.790335* 0.0002 FIRE: 12 13:46:40 -8678.790335* 0.0002 FIRE: 13 13:46:40 -8678.790335* 0.0002 FIRE: 14 13:46:40 -8678.790335* 0.0002 FIRE: 15 13:46:40 -8678.790335* 0.0002 FIRE: 16 13:46:40 -8678.790335* 0.0002 FIRE: 17 13:46:40 -8678.790335* 0.0002 FIRE: 18 13:46:40 -8678.790335* 0.0001 FIRE: 19 13:46:40 -8678.790335* 0.0001 FIRE: 20 13:46:40 -8678.790335* 0.0001 Optimization terminated successfully. Current function value: 6.222313 Iterations: 227 Function evaluations: 502 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 6.222312981566574 Vacancy Formation Energy (unrelaxed): 12.678850581176448 Unrelaxed Cell Volume: 5106.073883474882 Relaxed Cell Volume: 5104.715530943852 Relaxation Volume: 1.3583525310295954 Relaxed Cell Vector: [17.21830990500332, 1.1991217195475912e-08, 17.218309279304435, 1.689499763135984e-07, 3.5115443574623737e-06, 17.218311365908765] Unrelaxed Cell Vector: [17.219836816191673, 0.0, 17.219836816191673, 0.0, 0.0, 17.219836816191673] Relaxed Cell: [[1.72183099e+01 0.00000000e+00 0.00000000e+00] [1.19912172e-08 1.72183093e+01 0.00000000e+00] [1.68949976e-07 3.51154436e-06 1.72183114e+01]] Unrelaxed Cell: [[17.21983682 0. 0. ] [ 0. 17.21983682 0. ] [ 0. 0. 17.21983682]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [12.678850581182814, 12.678850581176448, 12.678850581176448] Formation Energy By Size: [6.384558275093696, 6.277424029909525, 6.222312981566574] Relaxation Volume By Size: [1.595726649089329, 1.4586286060471139, 1.3583525310295954] [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: [12.67885058 12.67885058] Fitting Results: (array([1.26788506e+01, 1.88874877e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.38455828 6.27742403] Fitting Results: (array([ 6.13026161, 31.78708374]), 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: [1.59572665 1.45862861] Fitting Results: (array([ 1.27030712, 40.67744134]), 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: [12.67885058 12.67885058] Fitting Results: (array([1.26788506e+01, 1.65022770e-18]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.27742403 6.22231298] Fitting Results: (array([ 6.1285808 , 32.15013661]), 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: [1.45862861 1.35835253] Fitting Results: (array([ 1.18780425, 58.49806178]), 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: [12.67885058 12.67885058 12.67885058] Fitting Results: (array([1.26788506e+01, 1.34051150e-09]), array([2.96567903e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.38455828 6.27742403 6.22231298] Fitting Results: (array([ 6.12950811, 31.89246491]), array([1.09576268e-07]), 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: [1.59572665 1.45862861 1.35835253] Fitting Results: (array([ 1.23332128, 45.85012578]), array([0.00026401]), 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: [12.67885058 12.67885058 12.67885058] Fitting Results: (array([ 1.26788506e+01, -1.01298706e-08, 4.88983978e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [6.38455828 6.27742403 6.22231298] Fitting Results: (array([ 6.12681868, 34.0972896 , -9.39919821]), 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: [1.59572665 1.45862861 1.35835253] Fitting Results: (array([ 1.1013093 , 154.07497806, -461.36404656]), 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: [12.67885058 12.67885058 12.67885058] Fitting Results: (array([ 1.26788506e+01, -4.62097139e-09, 1.14630382e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [6.38455828 6.27742403 6.22231298] Fitting Results: (array([ 6.1273022 , 33.03837483, -22.03413048]), 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: [1.59572665 1.45862861 1.35835253] Fitting Results: (array([ 1.12504324, 102.09765094, -1081.55561509]), 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: [12.67885058 12.67885058 12.67885058] Fitting Results: (array([ 1.26788506e+01, -2.80275586e-09, 3.71467944e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [6.38455828 6.27742403 6.22231298] Fitting Results: (array([ 6.12761704, 32.68887938, -71.40317445]), 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: [1.59572665 1.45862861 1.35835253] Fitting Results: (array([ 1.14049755e+00, 8.49425031e+01, -3.50485826e+03]), 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: [[12.678850581167705, 12.678850581176448], [12.678850581171627], [12.67885058118561], [12.678850581183097], [12.678850581181466]] Formation Energy Fits By Size: [[6.130261605205996, 6.128580804857305], [6.12950810649101], [6.126818675459478], [6.127302198182251], [6.127617043189476]] Relaxation Volume Fits By Size: [[1.2703071183517638, 1.1878042459604303], [1.233321280992808], [1.101309299098549], [1.125043238424711], [1.1404975530754922]] [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" 12.678850581176448 "source-unit" "eV" "source-std-uncert-value" 9.783634596234814e-07 } "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" 2.459976688027382 "source-unit" "angstrom" } "host-b" { "source-value" 2.459976688027382 "source-unit" "angstrom" } "host-c" { "source-value" 2.459976688027382 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 12.678850581193407 "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" 2.459976688027382 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.459976688027382 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.459976688027382 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 6.128580804857305 "source-unit" "eV" "source-std-uncert-value" 0.0017621296694287259 } "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" 2.459976688027382 "source-unit" "angstrom" } "host-b" { "source-value" 2.459976688027382 "source-unit" "angstrom" } "host-c" { "source-value" 2.459976688027382 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 12.678850581193407 "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" 2.459976688027382 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.459976688027382 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.459976688027382 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.1878042459604303 "source-unit" "angstrom^3" "source-std-uncert-value" 0.08649600941063502 } "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" 2.459976688027382 "source-unit" "angstrom" } "host-b" { "source-value" 2.459976688027382 "source-unit" "angstrom" } "host-c" { "source-value" 2.459976688027382 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } } ]