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: Hf hcp MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 [3.173689381033186, 5.182613057080456] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.86844691 0. 0. ] [-7.93422345 13.74247814 0. ] [ 0. 0. 25.91306529]] Unrelaxed Cell Vector: [15.868446905165928, -7.934223452582964, 13.74247813847825, 0.0, 0.0, 25.91306528540228] Unrelaxed Cell Energy: -1832.0173961318528 Energy of Unrelaxed Cell With Vacancy: -1832.0173961318528 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:20 -1822.431694* 0.3604 FIRE: 1 13:36:20 -1822.452014* 0.3281 FIRE: 2 13:36:20 -1822.485651* 0.2668 FIRE: 3 13:36:20 -1822.521298* 0.1828 FIRE: 4 13:36:20 -1822.547731* 0.0973 FIRE: 5 13:36:20 -1822.558478* 0.0692 FIRE: 6 13:36:20 -1822.555682* 0.0977 FIRE: 7 13:36:20 -1822.556343* 0.0948 FIRE: 8 13:36:20 -1822.557591* 0.0891 FIRE: 9 13:36:20 -1822.559292* 0.0827 FIRE: 10 13:36:20 -1822.561260* 0.0745 FIRE: 11 13:36:20 -1822.563284* 0.0646 FIRE: 12 13:36:20 -1822.565151* 0.0531 FIRE: 13 13:36:20 -1822.566674* 0.0403 FIRE: 14 13:36:20 -1822.567787* 0.0250 FIRE: 15 13:36:20 -1822.568241* 0.0120 FIRE: 16 13:36:20 -1822.567987* 0.0288 FIRE: 17 13:36:20 -1822.568008* 0.0285 FIRE: 18 13:36:20 -1822.568050* 0.0278 FIRE: 19 13:36:20 -1822.568109* 0.0267 FIRE: 20 13:36:20 -1822.568185* 0.0253 FIRE: 21 13:36:20 -1822.568272* 0.0237 FIRE: 22 13:36:20 -1822.568367* 0.0217 FIRE: 23 13:36:20 -1822.568465* 0.0195 FIRE: 24 13:36:20 -1822.568574* 0.0168 FIRE: 25 13:36:20 -1822.568686* 0.0136 FIRE: 26 13:36:20 -1822.568795* 0.0100 FIRE: 27 13:36:20 -1822.568890* 0.0061 FIRE: 28 13:36:20 -1822.568964* 0.0064 FIRE: 29 13:36:20 -1822.569015* 0.0068 FIRE: 30 13:36:20 -1822.569052* 0.0079 FIRE: 31 13:36:20 -1822.569092* 0.0103 FIRE: 32 13:36:20 -1822.569152* 0.0114 FIRE: 33 13:36:20 -1822.569241* 0.0108 FIRE: 34 13:36:20 -1822.569349* 0.0084 FIRE: 35 13:36:20 -1822.569443* 0.0063 FIRE: 36 13:36:20 -1822.569482* 0.0039 FIRE: 37 13:36:20 -1822.569484* 0.0037 FIRE: 38 13:36:20 -1822.569488* 0.0034 FIRE: 39 13:36:20 -1822.569493* 0.0029 FIRE: 40 13:36:20 -1822.569498* 0.0024 FIRE: 41 13:36:20 -1822.569503* 0.0018 FIRE: 42 13:36:20 -1822.569507* 0.0013 FIRE: 43 13:36:20 -1822.569509* 0.0012 FIRE: 44 13:36:20 -1822.569511* 0.0012 FIRE: 45 13:36:20 -1822.569512* 0.0012 FIRE: 46 13:36:20 -1822.569512* 0.0014 FIRE: 47 13:36:20 -1822.569513* 0.0015 FIRE: 48 13:36:20 -1822.569514* 0.0012 FIRE: 49 13:36:20 -1822.569516* 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.635408 Iterations: 227 Function evaluations: 452 Current VFE: 1.6354080229657484 Energy of Supercell: -1832.0173961318528 Unrelaxed Cell Volume: 5650.908393468508 Current Relaxed Cell Volume: 5643.600748167719 Current Relaxation Volume: 7.307645300788863 Current Cell: [[ 1.59572761e+01 0.00000000e+00 0.00000000e+00] [-7.97863828e+00 1.38194065e+01 0.00000000e+00] [ 9.71044848e-05 6.90445045e-05 2.55922300e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:22 -1823.053919* 0.0427 FIRE: 1 13:36:22 -1823.054083* 0.0392 FIRE: 2 13:36:22 -1823.054361* 0.0328 FIRE: 3 13:36:22 -1823.054673* 0.0247 FIRE: 4 13:36:22 -1823.054940* 0.0172 FIRE: 5 13:36:22 -1823.055116* 0.0140 FIRE: 6 13:36:22 -1823.055208* 0.0153 FIRE: 7 13:36:22 -1823.055248* 0.0165 FIRE: 8 13:36:22 -1823.055255* 0.0161 FIRE: 9 13:36:22 -1823.055268* 0.0151 FIRE: 10 13:36:22 -1823.055286* 0.0138 FIRE: 11 13:36:22 -1823.055308* 0.0120 FIRE: 12 13:36:22 -1823.055330* 0.0100 FIRE: 13 13:36:22 -1823.055352* 0.0077 FIRE: 14 13:36:23 -1823.055370* 0.0058 FIRE: 15 13:36:23 -1823.055387* 0.0061 FIRE: 16 13:36:23 -1823.055399* 0.0061 FIRE: 17 13:36:23 -1823.055406* 0.0057 FIRE: 18 13:36:23 -1823.055410* 0.0057 FIRE: 19 13:36:23 -1823.055414* 0.0069 FIRE: 20 13:36:23 -1823.055421* 0.0071 FIRE: 21 13:36:23 -1823.055431* 0.0061 FIRE: 22 13:36:23 -1823.055441* 0.0040 FIRE: 23 13:36:23 -1823.055447* 0.0045 FIRE: 24 13:36:23 -1823.055446* 0.0049 FIRE: 25 13:36:23 -1823.055447* 0.0046 FIRE: 26 13:36:23 -1823.055448* 0.0043 FIRE: 27 13:36:23 -1823.055450* 0.0037 FIRE: 28 13:36:23 -1823.055452* 0.0030 FIRE: 29 13:36:23 -1823.055454* 0.0022 FIRE: 30 13:36:23 -1823.055456* 0.0013 FIRE: 31 13:36:23 -1823.055456* 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.633865 Iterations: 195 Function evaluations: 406 Current VFE: 1.6338653106702168 Energy of Supercell: -1832.0173961318528 Unrelaxed Cell Volume: 5650.908393468508 Current Relaxed Cell Volume: 5643.54877477522 Current Relaxation Volume: 7.3596186932873024 Current Cell: [[ 1.59575334e+01 0.00000000e+00 0.00000000e+00] [-7.97876671e+00 1.38196287e+01 0.00000000e+00] [ 9.88424857e-05 6.99477395e-05 2.55911703e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:25 -1823.055461* 0.0010 FIRE: 1 13:36:25 -1823.055461* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.633865 Iterations: 265 Function evaluations: 517 Current VFE: 1.6338650885488732 Energy of Supercell: -1832.0173961318528 Unrelaxed Cell Volume: 5650.908393468508 Current Relaxed Cell Volume: 5643.548599861618 Current Relaxation Volume: 7.35979360688998 Current Cell: [[ 1.59575330e+01 0.00000000e+00 0.00000000e+00] [-7.97876638e+00 1.38196290e+01 0.00000000e+00] [ 1.62179963e-07 7.39960564e-07 2.55911694e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:29 -1823.055461* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.633865 Iterations: 138 Function evaluations: 312 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:31 -1823.055461* 0.0009 FIRE: 1 13:36:31 -1823.055462* 0.0008 FIRE: 2 13:36:31 -1823.055462* 0.0007 FIRE: 3 13:36:31 -1823.055462* 0.0006 FIRE: 4 13:36:31 -1823.055463* 0.0006 FIRE: 5 13:36:31 -1823.055463* 0.0006 FIRE: 6 13:36:31 -1823.055463* 0.0005 FIRE: 7 13:36:31 -1823.055463* 0.0004 FIRE: 8 13:36:31 -1823.055463* 0.0003 FIRE: 9 13:36:31 -1823.055463* 0.0003 FIRE: 10 13:36:31 -1823.055463* 0.0003 FIRE: 11 13:36:31 -1823.055463* 0.0003 FIRE: 12 13:36:31 -1823.055463* 0.0002 FIRE: 13 13:36:31 -1823.055464* 0.0002 FIRE: 14 13:36:31 -1823.055464* 0.0002 FIRE: 15 13:36:31 -1823.055464* 0.0001 FIRE: 16 13:36:31 -1823.055464* 0.0001 FIRE: 17 13:36:31 -1823.055464* 0.0001 FIRE: 18 13:36:31 -1823.055464* 0.0001 FIRE: 19 13:36:31 -1823.055464* 0.0000 FIRE: 20 13:36:31 -1823.055464* 0.0001 Optimization terminated successfully. Current function value: 1.633863 Iterations: 226 Function evaluations: 488 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.633862960578199 Vacancy Formation Energy (unrelaxed): 2.2576325384673055 Unrelaxed Cell Volume: 5650.908393468508 Relaxed Cell Volume: 5643.548599861618 Relaxation Volume: 7.35979360688998 Relaxed Cell Vector: [15.957530343204454, -7.978765609043216, 13.819626685940037, 1.6258034615970153e-07, 7.553087979668364e-07, 25.591174799968073] Unrelaxed Cell Vector: [15.868446905165928, -7.934223452582964, 13.74247813847825, 0.0, 0.0, 25.91306528540228] Relaxed Cell: [[ 1.59575303e+01 0.00000000e+00 0.00000000e+00] [-7.97876561e+00 1.38196267e+01 0.00000000e+00] [ 1.62580346e-07 7.55308798e-07 2.55911748e+01]] Unrelaxed Cell: [[15.86844691 0. 0. ] [-7.93422345 13.74247814 0. ] [ 0. 0. 25.91306529]] Supercell Size: 6 Unrelaxed Cell: [[19.04213629 0. 0. ] [-9.52106814 16.49097377 0. ] [ 0. 0. 31.09567834]] Unrelaxed Cell Vector: [19.042136286199117, -9.521068143099559, 16.490973766173898, 0.0, 0.0, 31.095678342482735] Unrelaxed Cell Energy: -3165.726060515964 Energy of Unrelaxed Cell With Vacancy: -3165.726060515964 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:33 -3156.140358* 0.3604 FIRE: 1 13:36:33 -3156.160681* 0.3281 FIRE: 2 13:36:33 -3156.194349* 0.2668 FIRE: 3 13:36:33 -3156.230113* 0.1827 FIRE: 4 13:36:33 -3156.256840* 0.0979 FIRE: 5 13:36:33 -3156.268141* 0.0662 FIRE: 6 13:36:33 -3156.266032* 0.0981 FIRE: 7 13:36:33 -3156.266694* 0.0952 FIRE: 8 13:36:33 -3156.267946* 0.0894 FIRE: 9 13:36:33 -3156.269652* 0.0809 FIRE: 10 13:36:33 -3156.271632* 0.0720 FIRE: 11 13:36:33 -3156.273677* 0.0628 FIRE: 12 13:36:33 -3156.275581* 0.0522 FIRE: 13 13:36:33 -3156.277160* 0.0406 FIRE: 14 13:36:33 -3156.278374* 0.0268 FIRE: 15 13:36:33 -3156.279002* 0.0158 FIRE: 16 13:36:33 -3156.278993* 0.0281 FIRE: 17 13:36:33 -3156.279016* 0.0277 FIRE: 18 13:36:33 -3156.279063* 0.0270 FIRE: 19 13:36:33 -3156.279129* 0.0260 FIRE: 20 13:36:33 -3156.279213* 0.0247 FIRE: 21 13:36:33 -3156.279310* 0.0231 FIRE: 22 13:36:33 -3156.279416* 0.0212 FIRE: 23 13:36:33 -3156.279526* 0.0190 FIRE: 24 13:36:33 -3156.279647* 0.0165 FIRE: 25 13:36:33 -3156.279773* 0.0134 FIRE: 26 13:36:33 -3156.279896* 0.0098 FIRE: 27 13:36:33 -3156.280005* 0.0070 FIRE: 28 13:36:33 -3156.280094* 0.0067 FIRE: 29 13:36:33 -3156.280161* 0.0073 FIRE: 30 13:36:34 -3156.280216* 0.0083 FIRE: 31 13:36:34 -3156.280275* 0.0092 FIRE: 32 13:36:34 -3156.280352* 0.0103 FIRE: 33 13:36:34 -3156.280448* 0.0098 FIRE: 34 13:36:34 -3156.280546* 0.0075 FIRE: 35 13:36:34 -3156.280612* 0.0057 FIRE: 36 13:36:34 -3156.280622* 0.0046 FIRE: 37 13:36:34 -3156.280627* 0.0046 FIRE: 38 13:36:34 -3156.280637* 0.0044 FIRE: 39 13:36:34 -3156.280649* 0.0042 FIRE: 40 13:36:34 -3156.280663* 0.0039 FIRE: 41 13:36:34 -3156.280678* 0.0035 FIRE: 42 13:36:34 -3156.280693* 0.0031 FIRE: 43 13:36:34 -3156.280705* 0.0026 FIRE: 44 13:36:34 -3156.280717* 0.0022 FIRE: 45 13:36:34 -3156.280729* 0.0019 FIRE: 46 13:36:34 -3156.280740* 0.0020 FIRE: 47 13:36:34 -3156.280751* 0.0018 FIRE: 48 13:36:34 -3156.280762* 0.0013 FIRE: 49 13:36:34 -3156.280768* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.279827 Iterations: 230 Function evaluations: 470 Current VFE: 1.2798265109727254 Energy of Supercell: -3165.726060515964 Unrelaxed Cell Volume: 9764.769703913571 Current Relaxed Cell Volume: 9756.673456753104 Current Relaxation Volume: 8.096247160467101 Current Cell: [[ 1.91517661e+01 0.00000000e+00 0.00000000e+00] [-9.57588358e+00 1.65859167e+01 0.00000000e+00] [ 9.33238385e-05 2.31145567e-05 3.07152079e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:37 -3157.118164* 0.0417 FIRE: 1 13:36:37 -3157.118329* 0.0383 FIRE: 2 13:36:37 -3157.118609* 0.0320 FIRE: 3 13:36:37 -3157.118924* 0.0241 FIRE: 4 13:36:37 -3157.119196* 0.0170 FIRE: 5 13:36:37 -3157.119381* 0.0142 FIRE: 6 13:36:37 -3157.119481* 0.0155 FIRE: 7 13:36:38 -3157.119532* 0.0165 FIRE: 8 13:36:38 -3157.119562* 0.0153 FIRE: 9 13:36:38 -3157.119570* 0.0148 FIRE: 10 13:36:38 -3157.119585* 0.0139 FIRE: 11 13:36:38 -3157.119606* 0.0125 FIRE: 12 13:36:38 -3157.119630* 0.0107 FIRE: 13 13:36:38 -3157.119656* 0.0086 FIRE: 14 13:36:38 -3157.119680* 0.0068 FIRE: 15 13:36:38 -3157.119701* 0.0065 FIRE: 16 13:36:38 -3157.119718* 0.0058 FIRE: 17 13:36:38 -3157.119731* 0.0049 FIRE: 18 13:36:38 -3157.119737* 0.0038 FIRE: 19 13:36:38 -3157.119740* 0.0055 FIRE: 20 13:36:38 -3157.119740* 0.0054 FIRE: 21 13:36:38 -3157.119742* 0.0052 FIRE: 22 13:36:38 -3157.119743* 0.0049 FIRE: 23 13:36:38 -3157.119746* 0.0046 FIRE: 24 13:36:38 -3157.119748* 0.0041 FIRE: 25 13:36:38 -3157.119751* 0.0036 FIRE: 26 13:36:38 -3157.119754* 0.0031 FIRE: 27 13:36:38 -3157.119757* 0.0025 FIRE: 28 13:36:38 -3157.119760* 0.0018 FIRE: 29 13:36:38 -3157.119762* 0.0014 FIRE: 30 13:36:38 -3157.119765* 0.0013 FIRE: 31 13:36:38 -3157.119767* 0.0017 FIRE: 32 13:36:38 -3157.119770* 0.0022 FIRE: 33 13:36:38 -3157.119772* 0.0024 FIRE: 34 13:36:38 -3157.119775* 0.0023 FIRE: 35 13:36:38 -3157.119779* 0.0019 FIRE: 36 13:36:38 -3157.119783* 0.0015 FIRE: 37 13:36:38 -3157.119786* 0.0015 FIRE: 38 13:36:38 -3157.119787* 0.0011 FIRE: 39 13:36:38 -3157.119788* 0.0014 FIRE: 40 13:36:38 -3157.119788* 0.0013 FIRE: 41 13:36:38 -3157.119788* 0.0011 FIRE: 42 13:36:38 -3157.119788* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.278200 Iterations: 167 Function evaluations: 378 Current VFE: 1.2781996114899812 Energy of Supercell: -3165.726060515964 Unrelaxed Cell Volume: 9764.769703913571 Current Relaxed Cell Volume: 9756.6309080207 Current Relaxation Volume: 8.138795892871713 Current Cell: [[ 1.91519560e+01 0.00000000e+00 0.00000000e+00] [-9.57597762e+00 1.65860810e+01 0.00000000e+00] [ 9.25545017e-05 2.36513747e-05 3.07144653e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:41 -3157.119791* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.278200 Iterations: 253 Function evaluations: 483 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:45 -3157.119791* 0.0010 FIRE: 1 13:36:45 -3157.119791* 0.0009 FIRE: 2 13:36:45 -3157.119792* 0.0007 FIRE: 3 13:36:45 -3157.119792* 0.0004 FIRE: 4 13:36:45 -3157.119792* 0.0001 FIRE: 5 13:36:45 -3157.119792* 0.0002 FIRE: 6 13:36:45 -3157.119792* 0.0002 FIRE: 7 13:36:45 -3157.119792* 0.0002 FIRE: 8 13:36:45 -3157.119792* 0.0002 FIRE: 9 13:36:45 -3157.119792* 0.0002 FIRE: 10 13:36:45 -3157.119792* 0.0001 FIRE: 11 13:36:45 -3157.119792* 0.0001 FIRE: 12 13:36:45 -3157.119792* 0.0001 FIRE: 13 13:36:45 -3157.119792* 0.0001 FIRE: 14 13:36:45 -3157.119792* 0.0001 FIRE: 15 13:36:45 -3157.119792* 0.0001 FIRE: 16 13:36:45 -3157.119792* 0.0001 FIRE: 17 13:36:45 -3157.119792* 0.0001 FIRE: 18 13:36:45 -3157.119792* 0.0001 FIRE: 19 13:36:45 -3157.119792* 0.0001 FIRE: 20 13:36:45 -3157.119792* 0.0000 Optimization terminated successfully. Current function value: 1.278199 Iterations: 345 Function evaluations: 679 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.2781986077443435 Vacancy Formation Energy (unrelaxed): 2.2576325384666234 Unrelaxed Cell Volume: 9764.769703913571 Relaxed Cell Volume: 9756.6309080207 Relaxation Volume: 8.138795892871713 Relaxed Cell Vector: [19.151955981660223, -9.57597807257331, 16.586080381880123, 2.2690542368297307e-07, 6.220087172233665e-07, 30.714460846191113] Unrelaxed Cell Vector: [19.042136286199117, -9.521068143099559, 16.490973766173898, 0.0, 0.0, 31.095678342482735] Relaxed Cell: [[ 1.91519560e+01 0.00000000e+00 0.00000000e+00] [-9.57597807e+00 1.65860804e+01 0.00000000e+00] [ 2.26905424e-07 6.22008717e-07 3.07144608e+01]] Unrelaxed Cell: [[19.04213629 0. 0. ] [-9.52106814 16.49097377 0. ] [ 0. 0. 31.09567834]] Supercell Size: 7 Unrelaxed Cell: [[ 22.21582567 0. 0. ] [-11.10791283 19.23946939 0. ] [ 0. 0. 36.2782914 ]] Unrelaxed Cell Vector: [22.215825667232302, -11.107912833616151, 19.23946939386955, 0.0, 0.0, 36.27829139956319] Unrelaxed Cell Energy: -5027.055734985975 Energy of Unrelaxed Cell With Vacancy: -5027.055734985975 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:50 -5017.470033* 0.3604 FIRE: 1 13:36:50 -5017.490356* 0.3281 FIRE: 2 13:36:50 -5017.524024* 0.2668 FIRE: 3 13:36:50 -5017.559795* 0.1827 FIRE: 4 13:36:50 -5017.586550* 0.0979 FIRE: 5 13:36:50 -5017.597937* 0.0659 FIRE: 6 13:36:50 -5017.595995* 0.0982 FIRE: 7 13:36:50 -5017.596664* 0.0952 FIRE: 8 13:36:50 -5017.597928* 0.0894 FIRE: 9 13:36:50 -5017.599653* 0.0809 FIRE: 10 13:36:50 -5017.601653* 0.0714 FIRE: 11 13:36:50 -5017.603721* 0.0622 FIRE: 12 13:36:50 -5017.605647* 0.0516 FIRE: 13 13:36:50 -5017.607249* 0.0400 FIRE: 14 13:36:50 -5017.608491* 0.0264 FIRE: 15 13:36:50 -5017.609161* 0.0181 FIRE: 16 13:36:50 -5017.609222* 0.0279 FIRE: 17 13:36:50 -5017.609249* 0.0275 FIRE: 18 13:36:50 -5017.609301* 0.0268 FIRE: 19 13:36:50 -5017.609377* 0.0258 FIRE: 20 13:36:50 -5017.609472* 0.0245 FIRE: 21 13:36:50 -5017.609583* 0.0229 FIRE: 22 13:36:50 -5017.609705* 0.0210 FIRE: 23 13:36:50 -5017.609833* 0.0189 FIRE: 24 13:36:50 -5017.609975* 0.0163 FIRE: 25 13:36:51 -5017.610127* 0.0133 FIRE: 26 13:36:51 -5017.610280* 0.0098 FIRE: 27 13:36:51 -5017.610424* 0.0076 FIRE: 28 13:36:51 -5017.610551* 0.0076 FIRE: 29 13:36:51 -5017.610658* 0.0093 FIRE: 30 13:36:51 -5017.610753* 0.0105 FIRE: 31 13:36:51 -5017.610849* 0.0110 FIRE: 32 13:36:51 -5017.610961* 0.0105 FIRE: 33 13:36:51 -5017.611087* 0.0090 FIRE: 34 13:36:51 -5017.611202* 0.0065 FIRE: 35 13:36:51 -5017.611262* 0.0046 FIRE: 36 13:36:51 -5017.611242* 0.0051 FIRE: 37 13:36:51 -5017.611247* 0.0050 FIRE: 38 13:36:51 -5017.611257* 0.0048 FIRE: 39 13:36:51 -5017.611270* 0.0045 FIRE: 40 13:36:51 -5017.611285* 0.0042 FIRE: 41 13:36:51 -5017.611301* 0.0037 FIRE: 42 13:36:51 -5017.611316* 0.0032 FIRE: 43 13:36:51 -5017.611330* 0.0026 FIRE: 44 13:36:51 -5017.611344* 0.0020 FIRE: 45 13:36:51 -5017.611358* 0.0020 FIRE: 46 13:36:51 -5017.611373* 0.0022 FIRE: 47 13:36:51 -5017.611389* 0.0020 FIRE: 48 13:36:51 -5017.611406* 0.0015 FIRE: 49 13:36:51 -5017.611420* 0.0011 FIRE: 50 13:36:51 -5017.611429* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.784896 Iterations: 202 Function evaluations: 431 Current VFE: 0.7848958775448409 Energy of Supercell: -5027.055734985975 Unrelaxed Cell Volume: 15506.092631677571 Current Relaxed Cell Volume: 15496.901088047514 Current Relaxation Volume: 9.191543630056913 Current Cell: [[ 2.23455515e+01 0.00000000e+00 0.00000000e+00] [-1.11727761e+01 1.93518151e+01 0.00000000e+00] [-2.08402030e-06 1.00570414e-04 3.58370356e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:56 -5018.942770* 0.0415 FIRE: 1 13:36:56 -5018.942936* 0.0380 FIRE: 2 13:36:56 -5018.943218* 0.0317 FIRE: 3 13:36:56 -5018.943535* 0.0237 FIRE: 4 13:36:56 -5018.943808* 0.0168 FIRE: 5 13:36:56 -5018.943993* 0.0143 FIRE: 6 13:36:56 -5018.944095* 0.0158 FIRE: 7 13:36:56 -5018.944147* 0.0168 FIRE: 8 13:36:56 -5018.944180* 0.0153 FIRE: 9 13:36:56 -5018.944189* 0.0149 FIRE: 10 13:36:56 -5018.944204* 0.0139 FIRE: 11 13:36:56 -5018.944226* 0.0125 FIRE: 12 13:36:56 -5018.944251* 0.0107 FIRE: 13 13:36:56 -5018.944277* 0.0086 FIRE: 14 13:36:56 -5018.944302* 0.0068 FIRE: 15 13:36:56 -5018.944323* 0.0065 FIRE: 16 13:36:56 -5018.944341* 0.0059 FIRE: 17 13:36:56 -5018.944355* 0.0049 FIRE: 18 13:36:56 -5018.944363* 0.0039 FIRE: 19 13:36:56 -5018.944367* 0.0055 FIRE: 20 13:36:56 -5018.944371* 0.0063 FIRE: 21 13:36:56 -5018.944377* 0.0061 FIRE: 22 13:36:56 -5018.944386* 0.0050 FIRE: 23 13:36:56 -5018.944397* 0.0051 FIRE: 24 13:36:56 -5018.944409* 0.0049 FIRE: 25 13:36:56 -5018.944418* 0.0033 FIRE: 26 13:36:56 -5018.944422* 0.0027 FIRE: 27 13:36:56 -5018.944423* 0.0025 FIRE: 28 13:36:56 -5018.944425* 0.0021 FIRE: 29 13:36:56 -5018.944428* 0.0016 FIRE: 30 13:36:56 -5018.944430* 0.0012 FIRE: 31 13:36:56 -5018.944432* 0.0008 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.783231 Iterations: 186 Function evaluations: 406 Current VFE: 0.7832311137462966 Energy of Supercell: -5027.055734985975 Unrelaxed Cell Volume: 15506.092631677571 Current Relaxed Cell Volume: 15496.863964052633 Current Relaxation Volume: 9.22866762493868 Current Cell: [[ 2.23456977e+01 0.00000000e+00 0.00000000e+00] [-1.11728480e+01 1.93519414e+01 0.00000000e+00] [-2.13944708e-06 1.00586393e-04 3.58364814e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:01 -5018.944434* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.783231 Iterations: 213 Function evaluations: 438 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:06 -5018.944434* 0.0008 FIRE: 1 13:37:06 -5018.944435* 0.0007 FIRE: 2 13:37:06 -5018.944435* 0.0006 FIRE: 3 13:37:06 -5018.944436* 0.0005 FIRE: 4 13:37:06 -5018.944436* 0.0004 FIRE: 5 13:37:06 -5018.944437* 0.0004 FIRE: 6 13:37:06 -5018.944438* 0.0004 FIRE: 7 13:37:06 -5018.944438* 0.0003 FIRE: 8 13:37:06 -5018.944438* 0.0002 FIRE: 9 13:37:06 -5018.944439* 0.0002 FIRE: 10 13:37:06 -5018.944439* 0.0002 FIRE: 11 13:37:06 -5018.944439* 0.0003 FIRE: 12 13:37:06 -5018.944439* 0.0003 FIRE: 13 13:37:06 -5018.944439* 0.0003 FIRE: 14 13:37:06 -5018.944439* 0.0002 FIRE: 15 13:37:06 -5018.944439* 0.0002 FIRE: 16 13:37:06 -5018.944439* 0.0002 FIRE: 17 13:37:06 -5018.944439* 0.0002 FIRE: 18 13:37:06 -5018.944439* 0.0001 FIRE: 19 13:37:06 -5018.944439* 0.0001 FIRE: 20 13:37:06 -5018.944439* 0.0001 Optimization terminated successfully. Current function value: 0.783226 Iterations: 256 Function evaluations: 548 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.7832261197099797 Vacancy Formation Energy (unrelaxed): 2.257632538461621 Unrelaxed Cell Volume: 15506.092631677571 Relaxed Cell Volume: 15496.863964052633 Relaxation Volume: 9.22866762493868 Relaxed Cell Vector: [22.345694928168594, -11.172847452945938, 19.351939560565967, -3.1555878346494782e-06, -4.1124685100802743e-07, 35.83648631562799] Unrelaxed Cell Vector: [22.215825667232302, -11.107912833616151, 19.23946939386955, 0.0, 0.0, 36.27829139956319] Relaxed Cell: [[ 2.23456949e+01 0.00000000e+00 0.00000000e+00] [-1.11728475e+01 1.93519396e+01 0.00000000e+00] [-3.15558783e-06 -4.11246851e-07 3.58364863e+01]] Unrelaxed Cell: [[ 22.21582567 0. 0. ] [-11.10791283 19.23946939 0. ] [ 0. 0. 36.2782914 ]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.2576325384673055, 2.2576325384666234, 2.257632538461621] Formation Energy By Size: [1.633862960578199, 1.2781986077443435, 0.7832261197099797] Relaxation Volume By Size: [7.35979360688998, 8.138795892871713, 9.22866762493868] [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: [2.25763254 2.25763254] Fitting Results: (array([2.25763254e+00, 2.02365940e-10]), 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: [1.63386296 1.27819861] Fitting Results: (array([ 0.78964867, 105.52678601]), 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: [7.35979361 8.13879589] Fitting Results: (array([ 9.20885398, -231.13254639]), 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: [2.25763254 2.25763254] Fitting Results: (array([2.25763254e+00, 2.91820065e-09]), 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: [1.27819861 0.78322612] Fitting Results: (array([-5.86168521e-02, 2.88752139e+02]), 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: [8.13879589 9.22866762] Fitting Results: (array([ 11.08230774, -635.79855815]), 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: [2.25763254 2.25763254 2.25763254] Fitting Results: (array([2.25763254e+00, 9.90764056e-10]), array([6.13082086e-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: [1.63386296 1.27819861 0.78322612] Fitting Results: (array([ 0.4093733 , 158.71050861]), array([0.02790923]), 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: [7.35979361 8.13879589 9.22866762] Fitting Results: (array([ 10.04871875, -348.59251865]), array([0.13613513]), 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: [2.25763254 2.25763254 2.25763254] Fitting Results: (array([ 2.25763254e+00, 1.74828323e-08, -7.03059157e-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: [1.63386296 1.27819861 0.78322612] Fitting Results: (array([-9.47927483e-01, 1.27144039e+03, -4.74358290e+03]), 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: [7.35979361 8.13879589 9.22866762] Fitting Results: (array([ 13.04641248, -2806.13430299, 10476.5347176 ]), 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: [2.25763254 2.25763254 2.25763254] Fitting Results: (array([ 2.25763254e+00, 9.56215966e-09, -1.64815092e-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: [1.63386296 1.27819861 0.78322612] Fitting Results: (array([-7.03903464e-01, 7.37027785e+02, -1.11201745e+04]), 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: [7.35979361 8.13879589 9.22866762] Fitting Results: (array([ 1.25074684e+01, -1.62584668e+03, 2.45596835e+04]), 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: [2.25763254 2.25763254 2.25763254] Fitting Results: (array([ 2.25763254e+00, 6.94793694e-09, -5.34095085e-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: [1.63386296 1.27819861 0.78322612] Fitting Results: (array([-5.45007635e-01, 5.60644587e+02, -3.60357203e+04]), 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: [7.35979361 8.13879589 9.22866762] Fitting Results: (array([ 1.21565358e+01, -1.23629205e+03, 7.95874094e+04]), 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: [[2.2576325384656872, 2.257632538453113], [2.2576325384600504], [2.2576325384399323], [2.2576325384435494], [2.2576325384459053]] Formation Energy Fits By Size: [[0.7896486725330041, -0.058616852065000974], [0.4093732976202757], [-0.9479274826919394], [-0.7039034637730618], [-0.5450076345179822]] Relaxation Volume Fits By Size: [[9.208853978011456, 11.082307736170689], [10.048718748660109], [13.046412482627947], [12.507468364226641], [12.156535808509698]] [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" 2.257632538453113 "source-unit" "eV" "source-std-uncert-value" 4.9940363169472445e-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" [ "hcp" ] } "host-a" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "host-b" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "host-c" { "source-value" 5.182613057080456 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Hf" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.328069584527027 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.182613057080456 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Hf" ] } } { "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" -0.058616852065000974 "source-unit" "eV" "source-std-uncert-value" 0.8893106306409607 } "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" [ "hcp" ] } "host-a" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "host-b" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "host-c" { "source-value" 5.182613057080456 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Hf" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.328069584527027 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.182613057080456 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Hf" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 11.082307736170689 "source-unit" "angstrom^3" "source-std-uncert-value" 1.964105140878654 } "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" [ "hcp" ] } "host-a" { "source-value" 3.173689381033186 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