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 ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 [5.431844830513001] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29553449 0. 0. ] [ 0. 16.29553449 0. ] [ 0. 0. 16.29553449]] Unrelaxed Cell Vector: [16.295534491539005, 0.0, 16.295534491539005, 0.0, 0.0, 16.295534491539005] Unrelaxed Cell Energy: -994.5602656125199 Energy of Unrelaxed Cell With Vacancy: -994.5602656125199 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:42 -986.125197* 0.1480 FIRE: 1 16:19:42 -986.129192* 0.1537 FIRE: 2 16:19:42 -986.136352* 0.1757 FIRE: 3 16:19:42 -986.145638* 0.2051 FIRE: 4 16:19:42 -986.156642* 0.2377 FIRE: 5 16:19:42 -986.170010* 0.2687 FIRE: 6 16:19:42 -986.187051* 0.2951 FIRE: 7 16:19:42 -986.209051* 0.3160 FIRE: 8 16:19:43 -986.240459* 0.3356 FIRE: 9 16:19:43 -986.285844* 0.3608 FIRE: 10 16:19:43 -986.354066* 0.4053 FIRE: 11 16:19:43 -986.462801* 0.4862 FIRE: 12 16:19:43 -986.645960* 0.6146 FIRE: 13 16:19:43 -986.951291* 0.7532 FIRE: 14 16:19:43 -987.291505* 0.7404 FIRE: 15 16:19:43 -987.581469* 0.4103 FIRE: 16 16:19:43 -987.673711* 0.4242 FIRE: 17 16:19:43 -987.689079* 0.3176 FIRE: 18 16:19:43 -987.708475* 0.1381 FIRE: 19 16:19:43 -987.719850* 0.0731 FIRE: 20 16:19:43 -987.721740* 0.2116 FIRE: 21 16:19:43 -987.722724* 0.2007 FIRE: 22 16:19:43 -987.724497* 0.1795 FIRE: 23 16:19:43 -987.726720* 0.1490 FIRE: 24 16:19:43 -987.728988* 0.1109 FIRE: 25 16:19:43 -987.730943* 0.0677 FIRE: 26 16:19:43 -987.732374* 0.0347 FIRE: 27 16:19:43 -987.733303* 0.0458 FIRE: 28 16:19:43 -987.734008* 0.0558 FIRE: 29 16:19:43 -987.734761* 0.0820 FIRE: 30 16:19:43 -987.735813* 0.0924 FIRE: 31 16:19:43 -987.737163* 0.0828 FIRE: 32 16:19:43 -987.738399* 0.0519 FIRE: 33 16:19:43 -987.738831* 0.0239 FIRE: 34 16:19:43 -987.738862* 0.0228 FIRE: 35 16:19:43 -987.738919* 0.0207 FIRE: 36 16:19:43 -987.738992* 0.0176 FIRE: 37 16:19:43 -987.739068* 0.0139 FIRE: 38 16:19:43 -987.739136* 0.0099 FIRE: 39 16:19:43 -987.739189* 0.0089 FIRE: 40 16:19:43 -987.739225* 0.0089 FIRE: 41 16:19:43 -987.739251* 0.0080 FIRE: 42 16:19:43 -987.739274* 0.0082 FIRE: 43 16:19:43 -987.739303* 0.0082 FIRE: 44 16:19:43 -987.739342* 0.0076 FIRE: 45 16:19:44 -987.739387* 0.0057 FIRE: 46 16:19:44 -987.739425* 0.0093 FIRE: 47 16:19:44 -987.739445* 0.0112 FIRE: 48 16:19:44 -987.739458* 0.0098 FIRE: 49 16:19:44 -987.739462* 0.0093 FIRE: 50 16:19:44 -987.739470* 0.0083 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.098051 Iterations: 445 Function evaluations: 794 Current VFE: 2.0980513752889465 Energy of Supercell: -994.5602656125199 Unrelaxed Cell Volume: 4327.188652185399 Current Relaxed Cell Volume: 4296.079937781278 Current Relaxation Volume: 31.1087144041212 Current Cell: [[ 1.62563916e+01 0.00000000e+00 0.00000000e+00] [-4.20435401e-05 1.62563897e+01 0.00000000e+00] [ 8.67839910e-06 5.12972444e-05 1.62563897e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:06 -987.857769* 0.0213 FIRE: 1 16:20:06 -987.857864* 0.0188 FIRE: 2 16:20:06 -987.857990* 0.0140 FIRE: 3 16:20:06 -987.858073* 0.0078 FIRE: 4 16:20:06 -987.858092* 0.0082 FIRE: 5 16:20:06 -987.858097* 0.0078 FIRE: 6 16:20:06 -987.858106* 0.0069 FIRE: 7 16:20:06 -987.858117* 0.0057 FIRE: 8 16:20:06 -987.858128* 0.0043 FIRE: 9 16:20:06 -987.858136* 0.0029 FIRE: 10 16:20:06 -987.858141* 0.0020 FIRE: 11 16:20:06 -987.858142* 0.0025 FIRE: 12 16:20:06 -987.858142* 0.0025 FIRE: 13 16:20:07 -987.858143* 0.0024 FIRE: 14 16:20:07 -987.858143* 0.0023 FIRE: 15 16:20:07 -987.858144* 0.0022 FIRE: 16 16:20:07 -987.858144* 0.0021 FIRE: 17 16:20:07 -987.858145* 0.0019 FIRE: 18 16:20:07 -987.858146* 0.0018 FIRE: 19 16:20:07 -987.858146* 0.0015 FIRE: 20 16:20:07 -987.858147* 0.0014 FIRE: 21 16:20:07 -987.858148* 0.0013 FIRE: 22 16:20:07 -987.858149* 0.0011 FIRE: 23 16:20:07 -987.858150* 0.0010 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.097669 Iterations: 151 Function evaluations: 350 Current VFE: 2.097669023877188 Energy of Supercell: -994.5602656125199 Unrelaxed Cell Volume: 4327.188652185399 Current Relaxed Cell Volume: 4296.0032798955535 Current Relaxation Volume: 31.185372289845873 Current Cell: [[ 1.62562937e+01 0.00000000e+00 0.00000000e+00] [-4.24902312e-05 1.62562944e+01 0.00000000e+00] [ 8.86957965e-06 5.09586373e-05 1.62562927e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:17 -987.858151* 0.0010 FIRE: 1 16:20:17 -987.858151* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.097669 Iterations: 186 Function evaluations: 382 Current VFE: 2.0976685035587934 Energy of Supercell: -994.5602656125199 Unrelaxed Cell Volume: 4327.188652185399 Current Relaxed Cell Volume: 4296.003319407699 Current Relaxation Volume: 31.18533277770075 Current Cell: [[ 1.62562924e+01 0.00000000e+00 0.00000000e+00] [-2.49630071e-05 1.62562941e+01 0.00000000e+00] [ 1.04683988e-05 3.12889648e-05 1.62562945e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:27 -987.858151* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.097669 Iterations: 131 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:35 -987.858151* 0.0009 FIRE: 1 16:20:35 -987.858152* 0.0009 FIRE: 2 16:20:35 -987.858153* 0.0008 FIRE: 3 16:20:35 -987.858154* 0.0007 FIRE: 4 16:20:35 -987.858155* 0.0006 FIRE: 5 16:20:35 -987.858156* 0.0005 FIRE: 6 16:20:35 -987.858157* 0.0003 FIRE: 7 16:20:35 -987.858157* 0.0002 FIRE: 8 16:20:35 -987.858157* 0.0003 FIRE: 9 16:20:35 -987.858157* 0.0004 FIRE: 10 16:20:35 -987.858157* 0.0004 FIRE: 11 16:20:35 -987.858157* 0.0004 FIRE: 12 16:20:35 -987.858157* 0.0003 FIRE: 13 16:20:35 -987.858157* 0.0003 FIRE: 14 16:20:35 -987.858158* 0.0002 FIRE: 15 16:20:35 -987.858158* 0.0002 FIRE: 16 16:20:35 -987.858158* 0.0002 FIRE: 17 16:20:35 -987.858158* 0.0002 FIRE: 18 16:20:35 -987.858158* 0.0001 FIRE: 19 16:20:35 -987.858158* 0.0001 FIRE: 20 16:20:35 -987.858158* 0.0001 Optimization terminated successfully. Current function value: 2.097662 Iterations: 253 Function evaluations: 516 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.0976620950965525 Vacancy Formation Energy (unrelaxed): 3.83062297237484 Unrelaxed Cell Volume: 4327.188652185399 Relaxed Cell Volume: 4296.003319407699 Relaxation Volume: 31.18533277770075 Relaxed Cell Vector: [16.25629104612624, -1.7976362571925254e-05, 16.256287810194422, 1.294322734536417e-05, 2.109649259803377e-05, 16.25629206601016] Unrelaxed Cell Vector: [16.295534491539005, 0.0, 16.295534491539005, 0.0, 0.0, 16.295534491539005] Relaxed Cell: [[ 1.62562910e+01 0.00000000e+00 0.00000000e+00] [-1.79763626e-05 1.62562878e+01 0.00000000e+00] [ 1.29432273e-05 2.10964926e-05 1.62562921e+01]] Unrelaxed Cell: [[16.29553449 0. 0. ] [ 0. 16.29553449 0. ] [ 0. 0. 16.29553449]] Supercell Size: 4 Unrelaxed Cell: [[21.72737932 0. 0. ] [ 0. 21.72737932 0. ] [ 0. 0. 21.72737932]] Unrelaxed Cell Vector: [21.727379322052006, 0.0, 21.727379322052006, 0.0, 0.0, 21.727379322052006] Unrelaxed Cell Energy: -2357.4761851584467 Energy of Unrelaxed Cell With Vacancy: -2357.4761851584467 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:49 -2349.041117* 0.1480 FIRE: 1 16:20:49 -2349.045111* 0.1537 FIRE: 2 16:20:49 -2349.052272* 0.1757 FIRE: 3 16:20:49 -2349.061558* 0.2051 FIRE: 4 16:20:49 -2349.072565* 0.2377 FIRE: 5 16:20:49 -2349.085944* 0.2687 FIRE: 6 16:20:49 -2349.103017* 0.2951 FIRE: 7 16:20:49 -2349.125093* 0.3160 FIRE: 8 16:20:49 -2349.156683* 0.3356 FIRE: 9 16:20:49 -2349.202455* 0.3609 FIRE: 10 16:20:49 -2349.271414* 0.4055 FIRE: 11 16:20:50 -2349.381439* 0.4866 FIRE: 12 16:20:50 -2349.566824* 0.6155 FIRE: 13 16:20:50 -2349.874451* 0.7549 FIRE: 14 16:20:50 -2350.218282* 0.7458 FIRE: 15 16:20:50 -2350.515239* 0.4258 FIRE: 16 16:20:50 -2350.621871* 0.3872 FIRE: 17 16:20:50 -2350.636710* 0.2889 FIRE: 18 16:20:50 -2350.656238* 0.1225 FIRE: 19 16:20:50 -2350.669537* 0.0785 FIRE: 20 16:20:50 -2350.675013* 0.2046 FIRE: 21 16:20:50 -2350.679190* 0.2692 FIRE: 22 16:20:50 -2350.686387* 0.2516 FIRE: 23 16:20:50 -2350.694779* 0.1631 FIRE: 24 16:20:50 -2350.700133* 0.0451 FIRE: 25 16:20:50 -2350.698876* 0.1443 FIRE: 26 16:20:50 -2350.699741* 0.1309 FIRE: 27 16:20:50 -2350.701187* 0.1053 FIRE: 28 16:20:50 -2350.702754* 0.0706 FIRE: 29 16:20:51 -2350.703987* 0.0306 FIRE: 30 16:20:51 -2350.704627* 0.0211 FIRE: 31 16:20:51 -2350.704769* 0.0413 FIRE: 32 16:20:51 -2350.704805* 0.0402 FIRE: 33 16:20:51 -2350.704874* 0.0380 FIRE: 34 16:20:51 -2350.704971* 0.0347 FIRE: 35 16:20:51 -2350.705088* 0.0305 FIRE: 36 16:20:51 -2350.705219* 0.0254 FIRE: 37 16:20:51 -2350.705353* 0.0205 FIRE: 38 16:20:51 -2350.705484* 0.0165 FIRE: 39 16:20:51 -2350.705616* 0.0118 FIRE: 40 16:20:51 -2350.705740* 0.0091 FIRE: 41 16:20:51 -2350.705851* 0.0095 FIRE: 42 16:20:51 -2350.705947* 0.0166 FIRE: 43 16:20:51 -2350.706038* 0.0219 FIRE: 44 16:20:51 -2350.706135* 0.0241 FIRE: 45 16:20:51 -2350.706245* 0.0226 FIRE: 46 16:20:52 -2350.706355* 0.0168 FIRE: 47 16:20:52 -2350.706431* 0.0067 FIRE: 48 16:20:52 -2350.706434* 0.0059 FIRE: 49 16:20:52 -2350.706436* 0.0056 FIRE: 50 16:20:52 -2350.706441* 0.0052 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.115139 Iterations: 323 Function evaluations: 598 Current VFE: 2.115138927935277 Energy of Supercell: -2357.4761851584467 Unrelaxed Cell Volume: 10257.039768143155 Current Relaxed Cell Volume: 10225.841387944389 Current Relaxation Volume: 31.198380198766245 Current Cell: [[2.17053274e+01 0.00000000e+00 0.00000000e+00] [5.23407502e-05 2.17053271e+01 0.00000000e+00] [4.68423115e-05 4.91790924e-05 2.17053292e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:27 -2350.756601* 0.0105 FIRE: 1 16:21:27 -2350.756625* 0.0091 FIRE: 2 16:21:27 -2350.756660* 0.0066 FIRE: 3 16:21:27 -2350.756690* 0.0036 FIRE: 4 16:21:27 -2350.756708* 0.0049 FIRE: 5 16:21:27 -2350.756723* 0.0056 FIRE: 6 16:21:28 -2350.756739* 0.0049 FIRE: 7 16:21:28 -2350.756753* 0.0039 FIRE: 8 16:21:28 -2350.756759* 0.0030 FIRE: 9 16:21:28 -2350.756760* 0.0029 FIRE: 10 16:21:28 -2350.756762* 0.0028 FIRE: 11 16:21:28 -2350.756765* 0.0025 FIRE: 12 16:21:28 -2350.756768* 0.0023 FIRE: 13 16:21:28 -2350.756771* 0.0019 FIRE: 14 16:21:28 -2350.756774* 0.0016 FIRE: 15 16:21:28 -2350.756777* 0.0012 FIRE: 16 16:21:28 -2350.756779* 0.0010 FIRE: 17 16:21:28 -2350.756782* 0.0011 FIRE: 18 16:21:28 -2350.756785* 0.0010 FIRE: 19 16:21:28 -2350.756788* 0.0010 FIRE: 20 16:21:28 -2350.756790* 0.0014 FIRE: 21 16:21:28 -2350.756794* 0.0015 FIRE: 22 16:21:28 -2350.756797* 0.0014 FIRE: 23 16:21:28 -2350.756802* 0.0008 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.114938 Iterations: 155 Function evaluations: 346 Current VFE: 2.1149377699507568 Energy of Supercell: -2357.4761851584467 Unrelaxed Cell Volume: 10257.039768143155 Current Relaxed Cell Volume: 10225.809387177816 Current Relaxation Volume: 31.230380965338554 Current Cell: [[2.17053050e+01 0.00000000e+00 0.00000000e+00] [5.16855558e-05 2.17053058e+01 0.00000000e+00] [4.79698321e-05 4.97562892e-05 2.17053049e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:49 -2350.756802* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.114938 Iterations: 189 Function evaluations: 389 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:22:12 -2350.756802* 0.0009 FIRE: 1 16:22:12 -2350.756802* 0.0008 FIRE: 2 16:22:12 -2350.756803* 0.0006 FIRE: 3 16:22:12 -2350.756804* 0.0004 FIRE: 4 16:22:12 -2350.756804* 0.0004 FIRE: 5 16:22:12 -2350.756805* 0.0004 FIRE: 6 16:22:12 -2350.756806* 0.0004 FIRE: 7 16:22:12 -2350.756807* 0.0003 FIRE: 8 16:22:12 -2350.756808* 0.0003 FIRE: 9 16:22:12 -2350.756808* 0.0004 FIRE: 10 16:22:12 -2350.756809* 0.0003 FIRE: 11 16:22:12 -2350.756810* 0.0002 FIRE: 12 16:22:13 -2350.756811* 0.0002 FIRE: 13 16:22:13 -2350.756812* 0.0002 FIRE: 14 16:22:13 -2350.756811* 0.0002 FIRE: 15 16:22:13 -2350.756811* 0.0002 FIRE: 16 16:22:13 -2350.756812* 0.0002 FIRE: 17 16:22:13 -2350.756812* 0.0001 FIRE: 18 16:22:13 -2350.756812* 0.0001 FIRE: 19 16:22:13 -2350.756812* 0.0001 FIRE: 20 16:22:13 -2350.756812* 0.0001 Optimization terminated successfully. Current function value: 2.114928 Iterations: 265 Function evaluations: 558 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.11492782626965 Vacancy Formation Energy (unrelaxed): 3.8306229723798424 Unrelaxed Cell Volume: 10257.039768143155 Relaxed Cell Volume: 10225.809387177816 Relaxation Volume: 31.230380965338554 Relaxed Cell Vector: [21.705302004633744, 1.9080297818080825e-05, 21.705304570866307, 1.6896758243504438e-05, 1.70728428566631e-05, 21.705306069563147] Unrelaxed Cell Vector: [21.727379322052006, 0.0, 21.727379322052006, 0.0, 0.0, 21.727379322052006] Relaxed Cell: [[2.17053020e+01 0.00000000e+00 0.00000000e+00] [1.90802978e-05 2.17053046e+01 0.00000000e+00] [1.68967582e-05 1.70728429e-05 2.17053061e+01]] Unrelaxed Cell: [[21.72737932 0. 0. ] [ 0. 21.72737932 0. ] [ 0. 0. 21.72737932]] Supercell Size: 5 Unrelaxed Cell: [[27.15922415 0. 0. ] [ 0. 27.15922415 0. ] [ 0. 0. 27.15922415]] Unrelaxed Cell Vector: [27.159224152565006, 0.0, 27.159224152565006, 0.0, 0.0, 27.159224152565006] Unrelaxed Cell Energy: -4604.4456741336435 Energy of Unrelaxed Cell With Vacancy: -4604.4456741336435 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:22:46 -4596.010605* 0.1480 FIRE: 1 16:22:46 -4596.014600* 0.1537 FIRE: 2 16:22:46 -4596.021761* 0.1757 FIRE: 3 16:22:46 -4596.031047* 0.2051 FIRE: 4 16:22:47 -4596.042054* 0.2377 FIRE: 5 16:22:47 -4596.055433* 0.2687 FIRE: 6 16:22:47 -4596.072506* 0.2951 FIRE: 7 16:22:47 -4596.094583* 0.3160 FIRE: 8 16:22:47 -4596.126177* 0.3356 FIRE: 9 16:22:47 -4596.171960* 0.3609 FIRE: 10 16:22:47 -4596.240957* 0.4055 FIRE: 11 16:22:47 -4596.351088* 0.4866 FIRE: 12 16:22:47 -4596.536730* 0.6155 FIRE: 13 16:22:48 -4596.844725* 0.7549 FIRE: 14 16:22:48 -4597.189064* 0.7461 FIRE: 15 16:22:48 -4597.486990* 0.4274 FIRE: 16 16:22:48 -4597.595934* 0.3821 FIRE: 17 16:22:48 -4597.610856* 0.2850 FIRE: 18 16:22:48 -4597.630722* 0.1205 FIRE: 19 16:22:48 -4597.644782* 0.0796 FIRE: 20 16:22:48 -4597.651411* 0.2034 FIRE: 21 16:22:48 -4597.656951* 0.2677 FIRE: 22 16:22:49 -4597.665624* 0.2496 FIRE: 23 16:22:49 -4597.675535* 0.1603 FIRE: 24 16:22:49 -4597.682576* 0.0458 FIRE: 25 16:22:49 -4597.683320* 0.1467 FIRE: 26 16:22:49 -4597.684241* 0.1329 FIRE: 27 16:22:49 -4597.685793* 0.1070 FIRE: 28 16:22:49 -4597.687505* 0.0717 FIRE: 29 16:22:49 -4597.688909* 0.0311 FIRE: 30 16:22:49 -4597.689741* 0.0205 FIRE: 31 16:22:50 -4597.690085* 0.0419 FIRE: 32 16:22:50 -4597.690270* 0.0628 FIRE: 33 16:22:50 -4597.690621* 0.0710 FIRE: 34 16:22:50 -4597.691275* 0.0640 FIRE: 35 16:22:50 -4597.692072* 0.0413 FIRE: 36 16:22:50 -4597.692574* 0.0097 FIRE: 37 16:22:50 -4597.692500* 0.0299 FIRE: 38 16:22:50 -4597.692562* 0.0277 FIRE: 39 16:22:50 -4597.692673* 0.0235 FIRE: 40 16:22:51 -4597.692814* 0.0188 FIRE: 41 16:22:51 -4597.692962* 0.0139 FIRE: 42 16:22:51 -4597.693095* 0.0087 FIRE: 43 16:22:51 -4597.693202* 0.0083 FIRE: 44 16:22:51 -4597.693283* 0.0117 FIRE: 45 16:22:51 -4597.693352* 0.0169 FIRE: 46 16:22:51 -4597.693421* 0.0194 FIRE: 47 16:22:51 -4597.693498* 0.0184 FIRE: 48 16:22:51 -4597.693576* 0.0134 FIRE: 49 16:22:52 -4597.693631* 0.0047 FIRE: 50 16:22:52 -4597.693645* 0.0057 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.121844 Iterations: 188 Function evaluations: 408 Current VFE: 2.1218439648619096 Energy of Supercell: -4604.4456741336435 Unrelaxed Cell Volume: 20033.280797154614 Current Relaxed Cell Volume: 20002.043232884902 Current Relaxation Volume: 31.237564269711584 Current Cell: [[ 2.71450987e+01 0.00000000e+00 0.00000000e+00] [ 2.35651134e-05 2.71450996e+01 0.00000000e+00] [-7.16710653e-06 1.12935566e-04 2.71451033e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:23:38 -4597.719384* 0.0062 FIRE: 1 16:23:38 -4597.719406* 0.0050 FIRE: 2 16:23:38 -4597.719440* 0.0029 FIRE: 3 16:23:38 -4597.719474* 0.0024 FIRE: 4 16:23:39 -4597.719500* 0.0027 FIRE: 5 16:23:39 -4597.719522* 0.0040 FIRE: 6 16:23:39 -4597.719540* 0.0040 FIRE: 7 16:23:39 -4597.719556* 0.0027 FIRE: 8 16:23:39 -4597.719569* 0.0026 FIRE: 9 16:23:39 -4597.719581* 0.0032 FIRE: 10 16:23:39 -4597.719598* 0.0032 FIRE: 11 16:23:39 -4597.719619* 0.0027 FIRE: 12 16:23:39 -4597.719634* 0.0036 FIRE: 13 16:23:40 -4597.719640* 0.0048 FIRE: 14 16:23:40 -4597.719642* 0.0042 FIRE: 15 16:23:40 -4597.719645* 0.0031 FIRE: 16 16:23:40 -4597.719647* 0.0016 FIRE: 17 16:23:40 -4597.719649* 0.0009 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.121580 Iterations: 184 Function evaluations: 384 Current VFE: 2.1215796318228968 Energy of Supercell: -4604.4456741336435 Unrelaxed Cell Volume: 20033.280797154614 Current Relaxed Cell Volume: 20002.0335779196 Current Relaxation Volume: 31.2472192350142 Current Cell: [[ 2.71450955e+01 0.00000000e+00 0.00000000e+00] [ 1.98579995e-05 2.71450967e+01 0.00000000e+00] [-9.55816991e-06 7.02162836e-05 2.71450962e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:24 -4597.719649* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.121580 Iterations: 121 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:56 -4597.719649* 0.0010 FIRE: 1 16:24:56 -4597.719649* 0.0008 FIRE: 2 16:24:56 -4597.719650* 0.0005 FIRE: 3 16:24:56 -4597.719650* 0.0004 FIRE: 4 16:24:57 -4597.719651* 0.0004 FIRE: 5 16:24:57 -4597.719652* 0.0004 FIRE: 6 16:24:57 -4597.719652* 0.0005 FIRE: 7 16:24:57 -4597.719653* 0.0004 FIRE: 8 16:24:57 -4597.719653* 0.0004 FIRE: 9 16:24:57 -4597.719654* 0.0006 FIRE: 10 16:24:57 -4597.719655* 0.0005 FIRE: 11 16:24:57 -4597.719656* 0.0002 FIRE: 12 16:24:57 -4597.719657* 0.0004 FIRE: 13 16:24:58 -4597.719657* 0.0005 FIRE: 14 16:24:58 -4597.719658* 0.0002 FIRE: 15 16:24:58 -4597.719658* 0.0003 FIRE: 16 16:24:58 -4597.719658* 0.0002 FIRE: 17 16:24:58 -4597.719658* 0.0001 FIRE: 18 16:24:58 -4597.719658* 0.0001 FIRE: 19 16:24:58 -4597.719658* 0.0001 FIRE: 20 16:24:58 -4597.719658* 0.0002 Optimization terminated successfully. Current function value: 2.121571 Iterations: 208 Function evaluations: 473 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.121570563586829 Vacancy Formation Energy (unrelaxed): 3.8306229723239085 Unrelaxed Cell Volume: 20033.280797154614 Relaxed Cell Volume: 20002.0335779196 Relaxation Volume: 31.2472192350142 Relaxed Cell Vector: [27.14509679476214, 1.9671250633362082e-05, 27.145097822606125, -1.0582205191247096e-05, 4.835702267101948e-05, 27.145092229788375] Unrelaxed Cell Vector: [27.159224152565006, 0.0, 27.159224152565006, 0.0, 0.0, 27.159224152565006] Relaxed Cell: [[ 2.71450968e+01 0.00000000e+00 0.00000000e+00] [ 1.96712506e-05 2.71450978e+01 0.00000000e+00] [-1.05822052e-05 4.83570227e-05 2.71450922e+01]] Unrelaxed Cell: [[27.15922415 0. 0. ] [ 0. 27.15922415 0. ] [ 0. 0. 27.15922415]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.83062297237484, 3.8306229723798424, 3.8306229723239085] Formation Energy By Size: [2.0976620950965525, 2.11492782626965, 2.121570563586829] Relaxation Volume By Size: [31.18533277770075, 31.230380965338554, 31.2472192350142] [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: [3.83062297 3.83062297] Fitting Results: (array([ 3.83062297e+00, -2.33650997e-10]), 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: [2.0976621 2.11492783] Fitting Results: (array([ 2.12752714, -0.80635631]), 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: [31.18533278 31.23038097] Fitting Results: (array([31.26325397, -2.10387211]), 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: [3.83062297 3.83062297] Fitting Results: (array([3.83062297e+00, 7.33555432e-09]), 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: [2.11492783 2.12157056] Fitting Results: (array([ 2.12853999, -0.87117866]), 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: [31.23038097 31.24721924] Fitting Results: (array([31.26488562, -2.20829766]), 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: [3.83062297 3.83062297 3.83062297] Fitting Results: (array([3.83062297e+00, 1.32247646e-09]), array([1.12314821e-21]), 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: [2.0976621 2.11492783 2.12157056] Fitting Results: (array([ 2.12796137, -0.81968284]), array([8.23723133e-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: [31.18533278 31.23038097 31.24721924] Fitting Results: (array([31.26395349, -2.12534049]), array([2.13769225e-07]), 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: [3.83062297 3.83062297 3.83062297] Fitting Results: (array([ 3.83062297e+00, 3.23057005e-08, -8.25569827e-08]), 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: [2.0976621 2.11492783 2.12157056] Fitting Results: (array([ 2.12911951, -1.08502039, 0.70701057]), 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: [31.18533278 31.23038097 31.24721924] Fitting Results: (array([31.26581919, -2.5527859 , 1.13895842]), 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: [3.83062297 3.83062297 3.83062297] Fitting Results: (array([ 3.83062297e+00, 1.81125228e-08, -1.25158020e-07]), 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: [2.0976621 2.11492783 2.12157056] Fitting Results: (array([ 2.12893534, -0.96347129, 1.07184202]), 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: [31.18533278 31.23038097 31.24721924] Fitting Results: (array([31.26552251, -2.35697643, 1.72668351]), 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: [3.83062297 3.83062297 3.83062297] Fitting Results: (array([ 3.83062297e+00, 1.34940580e-08, -2.60675616e-07]), 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: [2.0976621 2.11492783 2.12157056] Fitting Results: (array([ 2.12881904, -0.92391917, 2.23240252]), 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: [31.18533278 31.23038097 31.24721924] Fitting Results: (array([31.26533515, -2.29325997, 3.596288 ]), 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: [[3.8306229723834906, 3.830622972265222], [3.8306229723327907], [3.830622972197555], [3.830622972219058], [3.830622972232639]] Formation Energy Fits By Size: [[2.1275271436121788, 2.1285399929032116], [2.127961372009304], [2.1291195097656095], [2.1289353444694057], [2.1288190432180905]] Relaxation Volume Fits By Size: [[31.263253967128286, 31.26488561631321], [31.263953487201555], [31.265819188785034], [31.26552250777028], [31.26533515231317]] [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" 3.830622972265222 "source-unit" "eV" "source-std-uncert-value" 9.06823606808538e-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" 5.431844830513001 "source-unit" "angstrom" } "host-b" { "source-value" 5.431844830513001 "source-unit" "angstrom" } "host-c" { "source-value" 5.431844830513001 "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" 4.604445674129778 "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" 5.431844830513001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431844830513001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431844830513001 "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" 2.1285399929032116 "source-unit" "eV" "source-std-uncert-value" 0.0005795878075916214 } "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" 5.431844830513001 "source-unit" "angstrom" } "host-b" { "source-value" 5.431844830513001 "source-unit" "angstrom" } "host-c" { "source-value" 5.431844830513001 "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" 4.604445674129778 "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" 5.431844830513001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431844830513001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431844830513001 "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" 31.26488561631321 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0014734298584020958 } "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" 5.431844830513001 "source-unit" "angstrom" } "host-b" { "source-value" 5.431844830513001 "source-unit" "angstrom" } "host-c" { "source-value" 5.431844830513001 "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" ] } } ]