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: Be hcp LennardJones612_UniversalShifted__MO_959249795837_002 [1.85817206342, 3.19600464466] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 9.29086032 0. 0. ] [-4.64543016 8.04612106 0. ] [ 0. 0. 15.98002322]] Unrelaxed Cell Vector: [9.2908603171, -4.64543015855, 8.046121057621345, 0.0, 0.0, 15.9800232233] Unrelaxed Cell Energy: -1174.58855999 Energy of Unrelaxed Cell With Vacancy: -1174.58855999 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:10:10 -1165.191852 0.9773 FIRE: 1 23:10:10 -1165.235704 0.3642 FIRE: 2 23:10:10 -1165.242726 0.3682 FIRE: 3 23:10:10 -1165.247702 0.2819 FIRE: 4 23:10:10 -1165.253564 0.1291 FIRE: 5 23:10:10 -1165.255827 0.0806 FIRE: 6 23:10:10 -1165.255926 0.0797 FIRE: 7 23:10:10 -1165.256111 0.0781 FIRE: 8 23:10:10 -1165.256357 0.0757 FIRE: 9 23:10:10 -1165.256637 0.0725 FIRE: 10 23:10:10 -1165.256924 0.0688 FIRE: 11 23:10:10 -1165.257206 0.0645 FIRE: 12 23:10:10 -1165.257480 0.0598 FIRE: 13 23:10:10 -1165.257783 0.0544 FIRE: 14 23:10:10 -1165.258129 0.0482 FIRE: 15 23:10:10 -1165.258524 0.0414 FIRE: 16 23:10:10 -1165.258945 0.0340 FIRE: 17 23:10:10 -1165.259340 0.0258 FIRE: 18 23:10:10 -1165.259657 0.0225 FIRE: 19 23:10:10 -1165.259894 0.0234 FIRE: 20 23:10:10 -1165.260054 0.0189 FIRE: 21 23:10:10 -1165.260082 0.0190 FIRE: 22 23:10:10 -1165.260089 0.0173 FIRE: 23 23:10:10 -1165.260103 0.0153 FIRE: 24 23:10:10 -1165.260120 0.0146 FIRE: 25 23:10:10 -1165.260139 0.0138 FIRE: 26 23:10:10 -1165.260156 0.0127 FIRE: 27 23:10:10 -1165.260173 0.0114 FIRE: 28 23:10:10 -1165.260188 0.0099 FIRE: 29 23:10:10 -1165.260203 0.0091 FIRE: 30 23:10:10 -1165.260217 0.0076 FIRE: 31 23:10:10 -1165.260228 0.0039 FIRE: 32 23:10:10 -1165.260232 0.0043 FIRE: 33 23:10:10 -1165.260232 0.0041 FIRE: 34 23:10:10 -1165.260233 0.0037 FIRE: 35 23:10:11 -1165.260233 0.0035 FIRE: 36 23:10:11 -1165.260234 0.0034 FIRE: 37 23:10:11 -1165.260235 0.0031 FIRE: 38 23:10:11 -1165.260236 0.0029 FIRE: 39 23:10:11 -1165.260236 0.0025 FIRE: 40 23:10:11 -1165.260237 0.0022 FIRE: 41 23:10:11 -1165.260238 0.0018 FIRE: 42 23:10:11 -1165.260239 0.0015 FIRE: 43 23:10:11 -1165.260240 0.0016 FIRE: 44 23:10:11 -1165.260240 0.0014 FIRE: 45 23:10:11 -1165.260241 0.0012 FIRE: 46 23:10:11 -1165.260242 0.0016 FIRE: 47 23:10:11 -1165.260242 0.0015 FIRE: 48 23:10:11 -1165.260243 0.0010 FIRE: 49 23:10:11 -1165.260243 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.301759 Iterations: 222 Function evaluations: 447 Current VFE: -13.3017585495 Energy of Supercell: -1174.58855999 Unrelaxed Cell Volume: 1194.59281778 Current Relaxed Cell Volume: 1150.99031144 Current Relaxation Volume: 43.6025063455 Current Cell: [[ 9.33590710e+00 0.00000000e+00 0.00000000e+00] [-4.66795364e+00 8.08513270e+00 0.00000000e+00] [ 1.08019841e-04 6.93923567e-05 1.52485305e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:10:22 -1183.191964 0.8497 FIRE: 1 23:10:22 -1183.225621 0.3648 FIRE: 2 23:10:22 -1183.238242 0.3482 FIRE: 3 23:10:22 -1183.241569 0.2557 FIRE: 4 23:10:22 -1183.245588 0.1672 FIRE: 5 23:10:22 -1183.247652 0.1103 FIRE: 6 23:10:22 -1183.247875 0.2062 FIRE: 7 23:10:22 -1183.248152 0.1939 FIRE: 8 23:10:22 -1183.248642 0.1705 FIRE: 9 23:10:22 -1183.249238 0.1381 FIRE: 10 23:10:22 -1183.249817 0.1006 FIRE: 11 23:10:22 -1183.250279 0.0657 FIRE: 12 23:10:22 -1183.250585 0.0503 FIRE: 13 23:10:22 -1183.250773 0.0620 FIRE: 14 23:10:22 -1183.250942 0.0798 FIRE: 15 23:10:22 -1183.251179 0.0886 FIRE: 16 23:10:22 -1183.251538 0.0820 FIRE: 17 23:10:22 -1183.251974 0.0580 FIRE: 18 23:10:22 -1183.252336 0.0384 FIRE: 19 23:10:22 -1183.252458 0.0318 FIRE: 20 23:10:22 -1183.252470 0.0297 FIRE: 21 23:10:22 -1183.252491 0.0256 FIRE: 22 23:10:22 -1183.252515 0.0199 FIRE: 23 23:10:22 -1183.252539 0.0130 FIRE: 24 23:10:22 -1183.252557 0.0070 FIRE: 25 23:10:22 -1183.252565 0.0054 FIRE: 26 23:10:22 -1183.252566 0.0100 FIRE: 27 23:10:22 -1183.252566 0.0098 FIRE: 28 23:10:22 -1183.252566 0.0095 FIRE: 29 23:10:22 -1183.252567 0.0091 FIRE: 30 23:10:22 -1183.252568 0.0085 FIRE: 31 23:10:22 -1183.252569 0.0078 FIRE: 32 23:10:22 -1183.252570 0.0070 FIRE: 33 23:10:22 -1183.252571 0.0060 FIRE: 34 23:10:22 -1183.252573 0.0049 FIRE: 35 23:10:22 -1183.252574 0.0037 FIRE: 36 23:10:22 -1183.252576 0.0029 FIRE: 37 23:10:22 -1183.252577 0.0025 FIRE: 38 23:10:23 -1183.252578 0.0027 FIRE: 39 23:10:23 -1183.252580 0.0029 FIRE: 40 23:10:23 -1183.252581 0.0038 FIRE: 41 23:10:23 -1183.252583 0.0045 FIRE: 42 23:10:23 -1183.252585 0.0045 FIRE: 43 23:10:23 -1183.252587 0.0038 FIRE: 44 23:10:23 -1183.252589 0.0024 FIRE: 45 23:10:23 -1183.252591 0.0016 FIRE: 46 23:10:23 -1183.252591 0.0027 FIRE: 47 23:10:23 -1183.252591 0.0026 FIRE: 48 23:10:23 -1183.252591 0.0024 FIRE: 49 23:10:23 -1183.252591 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.362603 Iterations: 180 Function evaluations: 398 Current VFE: -13.362602674 Energy of Supercell: -1174.58855999 Unrelaxed Cell Volume: 1194.59281778 Current Relaxed Cell Volume: 1150.88046746 Current Relaxation Volume: 43.7123503272 Current Cell: [[ 9.33618209e+00 0.00000000e+00 0.00000000e+00] [-4.66809118e+00 8.08537101e+00 0.00000000e+00] [ 1.08149586e-04 7.10382015e-05 1.52461768e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:10:33 -1183.252808 0.0032 FIRE: 1 23:10:33 -1183.252809 0.0020 FIRE: 2 23:10:33 -1183.252810 0.0015 FIRE: 3 23:10:33 -1183.252810 0.0017 FIRE: 4 23:10:33 -1183.252810 0.0014 FIRE: 5 23:10:33 -1183.252810 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.362605 Iterations: 284 Function evaluations: 544 Current VFE: -13.3626048275 Energy of Supercell: -1174.58855999 Unrelaxed Cell Volume: 1194.59281778 Current Relaxed Cell Volume: 1150.88021709 Current Relaxation Volume: 43.7126006927 Current Cell: [[ 9.33618504e+00 0.00000000e+00 0.00000000e+00] [-4.66809269e+00 8.08537347e+00 0.00000000e+00] [ 4.65759520e-07 8.45815782e-07 1.52461641e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 23:10:47 -1183.252811 0.0010 FIRE: 1 23:10:47 -1183.252811 0.0004 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.362605 Iterations: 164 Function evaluations: 356 Current VFE: -13.3626049294 Energy of Supercell: -1174.58855999 Unrelaxed Cell Volume: 1194.59281778 Current Relaxed Cell Volume: 1150.88024958 Current Relaxation Volume: 43.712568201 Current Cell: [[ 9.33618488e+00 0.00000000e+00 0.00000000e+00] [-4.66809252e+00 8.08537335e+00 0.00000000e+00] [ 4.71910764e-07 8.69563637e-07 1.52461650e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 23:10:57 -1183.252811 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.362605 Iterations: 160 Function evaluations: 336 Step Time Energy fmax FIRE: 0 23:11:05 -1183.252811 0.0004 FIRE: 1 23:11:05 -1183.252811 0.0002 FIRE: 2 23:11:05 -1183.252811 0.0001 FIRE: 3 23:11:05 -1183.252811 0.0003 FIRE: 4 23:11:05 -1183.252811 0.0003 FIRE: 5 23:11:05 -1183.252811 0.0002 FIRE: 6 23:11:05 -1183.252811 0.0001 FIRE: 7 23:11:05 -1183.252811 0.0001 FIRE: 8 23:11:05 -1183.252811 0.0001 FIRE: 9 23:11:05 -1183.252811 0.0001 FIRE: 10 23:11:05 -1183.252811 0.0001 FIRE: 11 23:11:05 -1183.252811 0.0001 FIRE: 12 23:11:05 -1183.252811 0.0001 FIRE: 13 23:11:05 -1183.252811 0.0001 FIRE: 14 23:11:05 -1183.252811 0.0000 FIRE: 15 23:11:05 -1183.252811 0.0000 FIRE: 16 23:11:05 -1183.252811 0.0000 FIRE: 17 23:11:05 -1183.252811 0.0000 FIRE: 18 23:11:05 -1183.252811 0.0000 FIRE: 19 23:11:05 -1183.252811 0.0000 Optimization terminated successfully. Current function value: -13.362605 Iterations: 206 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -13.3626050143 Vacancy Formation Energy (unrelaxed): 4.69835423995 Unrelaxed Cell Volume: 1194.59281778 Relaxed Cell Volume: 1150.88024958 Relaxation Volume: 43.712568201 Relaxed Cell Vector: [9.336184637012256, -4.668092430082851, 8.085372921814288, 4.797847798061642e-07, 8.840587840851434e-07, 15.246165698512963] Unrelaxed Cell Vector: [9.2908603171, -4.64543015855, 8.046121057621345, 0.0, 0.0, 15.9800232233] Relaxed Cell: [[ 9.33618464e+00 0.00000000e+00 0.00000000e+00] [-4.66809243e+00 8.08537292e+00 0.00000000e+00] [ 4.79784780e-07 8.84058784e-07 1.52461657e+01]] Unrelaxed Cell: [[ 9.29086032 0. 0. ] [-4.64543016 8.04612106 0. ] [ 0. 0. 15.98002322]] Supercell Size: 6 Unrelaxed Cell: [[11.14903238 0. 0. ] [-5.57451619 9.65534527 0. ] [ 0. 0. 19.17602787]] Unrelaxed Cell Vector: [11.149032380520001, -5.574516190260001, 9.655345269145613, 0.0, 0.0, 19.17602786796] Unrelaxed Cell Energy: -2029.68903166 Energy of Unrelaxed Cell With Vacancy: -2029.68903166 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:11:18 -2020.292323 0.9773 FIRE: 1 23:11:18 -2020.336200 0.3637 FIRE: 2 23:11:18 -2020.343275 0.3710 FIRE: 3 23:11:18 -2020.348540 0.2832 FIRE: 4 23:11:18 -2020.354931 0.1270 FIRE: 5 23:11:18 -2020.357786 0.0804 FIRE: 6 23:11:18 -2020.356669 0.2152 FIRE: 7 23:11:18 -2020.357030 0.2039 FIRE: 8 23:11:18 -2020.357674 0.1822 FIRE: 9 23:11:18 -2020.358461 0.1513 FIRE: 10 23:11:18 -2020.359227 0.1130 FIRE: 11 23:11:18 -2020.359830 0.0701 FIRE: 12 23:11:18 -2020.360193 0.0555 FIRE: 13 23:11:18 -2020.360343 0.0505 FIRE: 14 23:11:18 -2020.360399 0.0640 FIRE: 15 23:11:18 -2020.360422 0.0629 FIRE: 16 23:11:18 -2020.360466 0.0608 FIRE: 17 23:11:18 -2020.360529 0.0576 FIRE: 18 23:11:18 -2020.360607 0.0535 FIRE: 19 23:11:18 -2020.360696 0.0485 FIRE: 20 23:11:18 -2020.360792 0.0460 FIRE: 21 23:11:18 -2020.360891 0.0438 FIRE: 22 23:11:18 -2020.360997 0.0413 FIRE: 23 23:11:18 -2020.361107 0.0402 FIRE: 24 23:11:18 -2020.361216 0.0402 FIRE: 25 23:11:18 -2020.361323 0.0400 FIRE: 26 23:11:18 -2020.361431 0.0393 FIRE: 27 23:11:18 -2020.361551 0.0379 FIRE: 28 23:11:18 -2020.361697 0.0358 FIRE: 29 23:11:18 -2020.361880 0.0350 FIRE: 30 23:11:18 -2020.362097 0.0291 FIRE: 31 23:11:18 -2020.362326 0.0225 FIRE: 32 23:11:18 -2020.362530 0.0155 FIRE: 33 23:11:18 -2020.362693 0.0147 FIRE: 34 23:11:18 -2020.362834 0.0231 FIRE: 35 23:11:18 -2020.362965 0.0220 FIRE: 36 23:11:18 -2020.363048 0.0122 FIRE: 37 23:11:18 -2020.363053 0.0151 FIRE: 38 23:11:18 -2020.363061 0.0136 FIRE: 39 23:11:18 -2020.363073 0.0109 FIRE: 40 23:11:18 -2020.363087 0.0098 FIRE: 41 23:11:18 -2020.363098 0.0092 FIRE: 42 23:11:18 -2020.363106 0.0088 FIRE: 43 23:11:18 -2020.363112 0.0081 FIRE: 44 23:11:18 -2020.363118 0.0080 FIRE: 45 23:11:18 -2020.363126 0.0079 FIRE: 46 23:11:18 -2020.363138 0.0061 FIRE: 47 23:11:18 -2020.363148 0.0028 FIRE: 48 23:11:18 -2020.363153 0.0032 FIRE: 49 23:11:18 -2020.363153 0.0030 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.509427 Iterations: 229 Function evaluations: 456 Current VFE: -26.5094266366 Energy of Supercell: -2029.68903166 Unrelaxed Cell Volume: 2064.25638913 Current Relaxed Cell Volume: 1988.95315126 Current Relaxation Volume: 75.3032378694 Current Cell: [[ 1.12034337e+01 0.00000000e+00 0.00000000e+00] [-5.60171688e+00 9.70245824e+00 0.00000000e+00] [ 1.14177081e-04 6.30762218e-05 1.82974944e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:11:38 -2051.500104 0.8487 FIRE: 1 23:11:38 -2051.533935 0.3651 FIRE: 2 23:11:38 -2051.547191 0.3465 FIRE: 3 23:11:38 -2051.550514 0.2540 FIRE: 4 23:11:38 -2051.554534 0.1682 FIRE: 5 23:11:38 -2051.556610 0.1114 FIRE: 6 23:11:38 -2051.556861 0.2079 FIRE: 7 23:11:38 -2051.557141 0.1956 FIRE: 8 23:11:38 -2051.557639 0.1721 FIRE: 9 23:11:38 -2051.558248 0.1395 FIRE: 10 23:11:38 -2051.558846 0.1019 FIRE: 11 23:11:38 -2051.559335 0.0667 FIRE: 12 23:11:38 -2051.559675 0.0509 FIRE: 13 23:11:38 -2051.559905 0.0624 FIRE: 14 23:11:38 -2051.560127 0.0805 FIRE: 15 23:11:38 -2051.560431 0.0899 FIRE: 16 23:11:38 -2051.560873 0.0836 FIRE: 17 23:11:38 -2051.561416 0.0594 FIRE: 18 23:11:38 -2051.561907 0.0405 FIRE: 19 23:11:38 -2051.562178 0.0297 FIRE: 20 23:11:38 -2051.562247 0.0541 FIRE: 21 23:11:38 -2051.562273 0.0503 FIRE: 22 23:11:38 -2051.562320 0.0429 FIRE: 23 23:11:38 -2051.562374 0.0326 FIRE: 24 23:11:38 -2051.562424 0.0200 FIRE: 25 23:11:38 -2051.562458 0.0065 FIRE: 26 23:11:38 -2051.562471 0.0076 FIRE: 27 23:11:38 -2051.562468 0.0182 FIRE: 28 23:11:38 -2051.562469 0.0179 FIRE: 29 23:11:38 -2051.562471 0.0173 FIRE: 30 23:11:38 -2051.562473 0.0164 FIRE: 31 23:11:38 -2051.562476 0.0152 FIRE: 32 23:11:38 -2051.562480 0.0137 FIRE: 33 23:11:38 -2051.562484 0.0121 FIRE: 34 23:11:38 -2051.562488 0.0102 FIRE: 35 23:11:38 -2051.562492 0.0081 FIRE: 36 23:11:38 -2051.562496 0.0057 FIRE: 37 23:11:38 -2051.562501 0.0037 FIRE: 38 23:11:38 -2051.562505 0.0037 FIRE: 39 23:11:38 -2051.562509 0.0043 FIRE: 40 23:11:38 -2051.562513 0.0064 FIRE: 41 23:11:38 -2051.562517 0.0078 FIRE: 42 23:11:38 -2051.562522 0.0082 FIRE: 43 23:11:38 -2051.562529 0.0072 FIRE: 44 23:11:38 -2051.562536 0.0049 FIRE: 45 23:11:38 -2051.562542 0.0024 FIRE: 46 23:11:38 -2051.562545 0.0039 FIRE: 47 23:11:38 -2051.562547 0.0057 FIRE: 48 23:11:38 -2051.562547 0.0054 FIRE: 49 23:11:38 -2051.562547 0.0049 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.572003 Iterations: 187 Function evaluations: 395 Current VFE: -26.5720025404 Energy of Supercell: -2029.68903166 Unrelaxed Cell Volume: 2064.25638913 Current Relaxed Cell Volume: 1988.84349176 Current Relaxation Volume: 75.4128973743 Current Cell: [[ 1.12036372e+01 0.00000000e+00 0.00000000e+00] [-5.60181857e+00 9.70263454e+00 0.00000000e+00] [ 1.15745231e-04 6.35631940e-05 1.82958208e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:11:53 -2051.562680 0.0034 FIRE: 1 23:11:53 -2051.562682 0.0024 FIRE: 2 23:11:53 -2051.562683 0.0031 FIRE: 3 23:11:53 -2051.562685 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.572008 Iterations: 267 Function evaluations: 511 Current VFE: -26.5720078524 Energy of Supercell: -2029.68903166 Unrelaxed Cell Volume: 2064.25638913 Current Relaxed Cell Volume: 1988.84335727 Current Relaxation Volume: 75.4130318551 Current Cell: [[ 1.12036391e+01 0.00000000e+00 0.00000000e+00] [-5.60181996e+00 9.70263617e+00 0.00000000e+00] [ 8.01994138e-07 5.13623813e-10 1.82958134e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 23:12:11 -2051.562685 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.572008 Iterations: 141 Function evaluations: 312 Step Time Energy fmax FIRE: 0 23:12:23 -2051.562685 0.0008 FIRE: 1 23:12:23 -2051.562686 0.0004 FIRE: 2 23:12:23 -2051.562686 0.0008 FIRE: 3 23:12:23 -2051.562686 0.0005 FIRE: 4 23:12:23 -2051.562686 0.0011 FIRE: 5 23:12:23 -2051.562686 0.0009 FIRE: 6 23:12:23 -2051.562686 0.0005 FIRE: 7 23:12:23 -2051.562686 0.0002 FIRE: 8 23:12:23 -2051.562686 0.0003 FIRE: 9 23:12:23 -2051.562686 0.0003 FIRE: 10 23:12:23 -2051.562686 0.0003 FIRE: 11 23:12:23 -2051.562686 0.0002 FIRE: 12 23:12:23 -2051.562686 0.0001 FIRE: 13 23:12:23 -2051.562686 0.0001 FIRE: 14 23:12:23 -2051.562686 0.0001 FIRE: 15 23:12:23 -2051.562686 0.0002 FIRE: 16 23:12:23 -2051.562686 0.0002 FIRE: 17 23:12:23 -2051.562686 0.0002 FIRE: 18 23:12:23 -2051.562686 0.0001 FIRE: 19 23:12:23 -2051.562686 0.0001 Optimization terminated successfully. Current function value: -26.572009 Iterations: 211 Function evaluations: 464 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -26.5720088079 Vacancy Formation Energy (unrelaxed): 4.69835423996 Unrelaxed Cell Volume: 2064.25638913 Relaxed Cell Volume: 1988.84335727 Relaxation Volume: 75.4130318551 Relaxed Cell Vector: [11.20363959835177, -5.601820112527703, 9.702636093430133, 7.876371180025199e-07, 5.310615997653007e-10, 18.295813486169543] Unrelaxed Cell Vector: [11.149032380520001, -5.574516190260001, 9.655345269145613, 0.0, 0.0, 19.17602786796] Relaxed Cell: [[ 1.12036396e+01 0.00000000e+00 0.00000000e+00] [-5.60182011e+00 9.70263609e+00 0.00000000e+00] [ 7.87637118e-07 5.31061600e-10 1.82958135e+01]] Unrelaxed Cell: [[11.14903238 0. 0. ] [-5.57451619 9.65534527 0. ] [ 0. 0. 19.17602787]] Supercell Size: 7 Unrelaxed Cell: [[13.00720444 0. 0. ] [-6.50360222 11.26456948 0. ] [ 0. 0. 22.37203251]] Unrelaxed Cell Vector: [13.007204443940001, -6.5036022219700005, 11.264569480669882, 0.0, 0.0, 22.37203251262] Unrelaxed Cell Energy: -3223.07100861 Energy of Unrelaxed Cell With Vacancy: -3223.07100861 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:12:40 -3213.674300 0.9773 FIRE: 1 23:12:40 -3213.718182 0.3637 FIRE: 2 23:12:40 -3213.725262 0.3711 FIRE: 3 23:12:40 -3213.730541 0.2834 FIRE: 4 23:12:40 -3213.737002 0.1275 FIRE: 5 23:12:40 -3213.740051 0.0804 FIRE: 6 23:12:40 -3213.739231 0.2156 FIRE: 7 23:12:40 -3213.739598 0.2045 FIRE: 8 23:12:40 -3213.740251 0.1831 FIRE: 9 23:12:40 -3213.741051 0.1527 FIRE: 10 23:12:40 -3213.741832 0.1151 FIRE: 11 23:12:40 -3213.742453 0.0729 FIRE: 12 23:12:40 -3213.742838 0.0555 FIRE: 13 23:12:40 -3213.743017 0.0577 FIRE: 14 23:12:40 -3213.743112 0.0743 FIRE: 15 23:12:40 -3213.743260 0.0802 FIRE: 16 23:12:40 -3213.743586 0.0815 FIRE: 17 23:12:40 -3213.744118 0.0770 FIRE: 18 23:12:40 -3213.744727 0.0550 FIRE: 19 23:12:40 -3213.745163 0.0213 FIRE: 20 23:12:40 -3213.745294 0.0497 FIRE: 21 23:12:40 -3213.745325 0.0470 FIRE: 22 23:12:40 -3213.745380 0.0416 FIRE: 23 23:12:40 -3213.745449 0.0340 FIRE: 24 23:12:40 -3213.745518 0.0247 FIRE: 25 23:12:40 -3213.745575 0.0158 FIRE: 26 23:12:41 -3213.745616 0.0151 FIRE: 27 23:12:41 -3213.745643 0.0142 FIRE: 28 23:12:41 -3213.745667 0.0178 FIRE: 29 23:12:41 -3213.745699 0.0209 FIRE: 30 23:12:41 -3213.745752 0.0219 FIRE: 31 23:12:41 -3213.745828 0.0190 FIRE: 32 23:12:41 -3213.745915 0.0115 FIRE: 33 23:12:41 -3213.745988 0.0071 FIRE: 34 23:12:41 -3213.746040 0.0159 FIRE: 35 23:12:41 -3213.746095 0.0187 FIRE: 36 23:12:41 -3213.746171 0.0135 FIRE: 37 23:12:41 -3213.746237 0.0081 FIRE: 38 23:12:41 -3213.746265 0.0164 FIRE: 39 23:12:41 -3213.746270 0.0145 FIRE: 40 23:12:41 -3213.746278 0.0110 FIRE: 41 23:12:41 -3213.746285 0.0063 FIRE: 42 23:12:41 -3213.746289 0.0023 FIRE: 43 23:12:41 -3213.746289 0.0049 FIRE: 44 23:12:41 -3213.746290 0.0047 FIRE: 45 23:12:41 -3213.746290 0.0045 FIRE: 46 23:12:41 -3213.746291 0.0042 FIRE: 47 23:12:41 -3213.746291 0.0037 FIRE: 48 23:12:41 -3213.746292 0.0032 FIRE: 49 23:12:41 -3213.746293 0.0026 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -44.944128 Iterations: 221 Function evaluations: 453 Current VFE: -44.9441276014 Energy of Supercell: -3223.07100861 Unrelaxed Cell Volume: 3277.962692 Current Relaxed Cell Volume: 3158.41780279 Current Relaxation Volume: 119.54488921 Current Cell: [[ 1.30708920e+01 0.00000000e+00 0.00000000e+00] [-6.53544585e+00 1.13197239e+01 0.00000000e+00] [ 6.17841615e-05 1.15561807e-04 2.13465905e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:13:09 -3263.316782 0.8453 FIRE: 1 23:13:09 -3263.350422 0.3629 FIRE: 2 23:13:09 -3263.363605 0.3465 FIRE: 3 23:13:09 -3263.366917 0.2538 FIRE: 4 23:13:09 -3263.370915 0.1669 FIRE: 5 23:13:09 -3263.372959 0.1103 FIRE: 6 23:13:09 -3263.373167 0.2081 FIRE: 7 23:13:09 -3263.373445 0.1958 FIRE: 8 23:13:09 -3263.373937 0.1722 FIRE: 9 23:13:09 -3263.374539 0.1395 FIRE: 10 23:13:09 -3263.375127 0.1017 FIRE: 11 23:13:10 -3263.375606 0.0664 FIRE: 12 23:13:10 -3263.375937 0.0505 FIRE: 13 23:13:10 -3263.376157 0.0622 FIRE: 14 23:13:10 -3263.376370 0.0805 FIRE: 15 23:13:10 -3263.376666 0.0899 FIRE: 16 23:13:10 -3263.377103 0.0838 FIRE: 17 23:13:10 -3263.377646 0.0599 FIRE: 18 23:13:10 -3263.378150 0.0403 FIRE: 19 23:13:10 -3263.378461 0.0288 FIRE: 20 23:13:10 -3263.378595 0.0532 FIRE: 21 23:13:10 -3263.378623 0.0494 FIRE: 22 23:13:10 -3263.378672 0.0420 FIRE: 23 23:13:10 -3263.378732 0.0316 FIRE: 24 23:13:10 -3263.378788 0.0191 FIRE: 25 23:13:10 -3263.378830 0.0087 FIRE: 26 23:13:10 -3263.378854 0.0080 FIRE: 27 23:13:10 -3263.378865 0.0185 FIRE: 28 23:13:10 -3263.378873 0.0261 FIRE: 29 23:13:10 -3263.378889 0.0293 FIRE: 30 23:13:10 -3263.378921 0.0272 FIRE: 31 23:13:10 -3263.378968 0.0192 FIRE: 32 23:13:10 -3263.379015 0.0080 FIRE: 33 23:13:10 -3263.379040 0.0097 FIRE: 34 23:13:10 -3263.379046 0.0206 FIRE: 35 23:13:10 -3263.379049 0.0193 FIRE: 36 23:13:10 -3263.379055 0.0169 FIRE: 37 23:13:10 -3263.379061 0.0136 FIRE: 38 23:13:10 -3263.379068 0.0096 FIRE: 39 23:13:10 -3263.379073 0.0058 FIRE: 40 23:13:10 -3263.379076 0.0043 FIRE: 41 23:13:10 -3263.379077 0.0061 FIRE: 42 23:13:10 -3263.379077 0.0085 FIRE: 43 23:13:10 -3263.379077 0.0083 FIRE: 44 23:13:10 -3263.379078 0.0080 FIRE: 45 23:13:10 -3263.379079 0.0075 FIRE: 46 23:13:10 -3263.379079 0.0068 FIRE: 47 23:13:10 -3263.379080 0.0061 FIRE: 48 23:13:10 -3263.379081 0.0052 FIRE: 49 23:13:10 -3263.379082 0.0043 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.006513 Iterations: 180 Function evaluations: 391 Current VFE: -45.0065125913 Energy of Supercell: -3223.07100861 Unrelaxed Cell Volume: 3277.962692 Current Relaxed Cell Volume: 3158.3101551 Current Relaxation Volume: 119.652536901 Current Cell: [[ 1.30710455e+01 0.00000000e+00 0.00000000e+00] [-6.53552292e+00 1.13198572e+01 0.00000000e+00] [ 6.32082121e-05 1.16370276e-04 2.13453609e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:13:34 -3263.379167 0.0033 FIRE: 1 23:13:34 -3263.379171 0.0027 FIRE: 2 23:13:34 -3263.379176 0.0027 FIRE: 3 23:13:34 -3263.379183 0.0013 FIRE: 4 23:13:34 -3263.379187 0.0023 FIRE: 5 23:13:34 -3263.379189 0.0015 FIRE: 6 23:13:34 -3263.379189 0.0019 FIRE: 7 23:13:34 -3263.379189 0.0014 FIRE: 8 23:13:34 -3263.379190 0.0012 FIRE: 9 23:13:34 -3263.379190 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.006536 Iterations: 293 Function evaluations: 562 Current VFE: -45.0065355854 Energy of Supercell: -3223.07100861 Unrelaxed Cell Volume: 3277.962692 Current Relaxed Cell Volume: 3158.30950113 Current Relaxation Volume: 119.653190866 Current Cell: [[ 1.30710480e+01 0.00000000e+00 0.00000000e+00] [-6.53552362e+00 1.13198592e+01 0.00000000e+00] [ 1.48368749e-06 4.33791696e-07 2.13453485e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 23:14:08 -3263.379190 0.0010 FIRE: 1 23:14:08 -3263.379190 0.0007 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.006536 Iterations: 164 Function evaluations: 348 Current VFE: -45.0065357467 Energy of Supercell: -3223.07100861 Unrelaxed Cell Volume: 3277.962692 Current Relaxed Cell Volume: 3158.30959111 Current Relaxation Volume: 119.653100884 Current Cell: [[ 1.30710478e+01 0.00000000e+00 0.00000000e+00] [-6.53552390e+00 1.13198592e+01 0.00000000e+00] [ 1.51680579e-06 4.50742680e-07 2.13453495e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 23:14:30 -3263.379190 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.006536 Iterations: 158 Function evaluations: 338 Step Time Energy fmax FIRE: 0 23:14:52 -3263.379190 0.0007 FIRE: 1 23:14:52 -3263.379190 0.0006 FIRE: 2 23:14:52 -3263.379190 0.0004 FIRE: 3 23:14:52 -3263.379190 0.0002 FIRE: 4 23:14:52 -3263.379191 0.0002 FIRE: 5 23:14:52 -3263.379191 0.0003 FIRE: 6 23:14:52 -3263.379191 0.0003 FIRE: 7 23:14:52 -3263.379191 0.0002 FIRE: 8 23:14:52 -3263.379191 0.0002 FIRE: 9 23:14:52 -3263.379191 0.0002 FIRE: 10 23:14:52 -3263.379191 0.0001 FIRE: 11 23:14:52 -3263.379191 0.0000 FIRE: 12 23:14:52 -3263.379191 0.0000 FIRE: 13 23:14:52 -3263.379191 0.0000 FIRE: 14 23:14:52 -3263.379191 0.0000 FIRE: 15 23:14:52 -3263.379191 0.0000 FIRE: 16 23:14:52 -3263.379191 0.0000 FIRE: 17 23:14:52 -3263.379191 0.0000 FIRE: 18 23:14:52 -3263.379191 0.0000 FIRE: 19 23:14:53 -3263.379191 0.0000 Optimization terminated successfully. Current function value: -45.006536 Iterations: 207 Function evaluations: 460 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -45.0065362073 Vacancy Formation Energy (unrelaxed): 4.69835423996 Unrelaxed Cell Volume: 3277.962692 Relaxed Cell Volume: 3158.30959111 Relaxation Volume: 119.653100884 Relaxed Cell Vector: [13.071047290486895, -6.535523673924171, 11.31985905341672, 1.5554918530361952e-06, 4.6294814844774395e-07, 21.345351110031075] Unrelaxed Cell Vector: [13.007204443940001, -6.5036022219700005, 11.264569480669882, 0.0, 0.0, 22.37203251262] Relaxed Cell: [[ 1.30710473e+01 0.00000000e+00 0.00000000e+00] [-6.53552367e+00 1.13198591e+01 0.00000000e+00] [ 1.55549185e-06 4.62948148e-07 2.13453511e+01]] Unrelaxed Cell: [[13.00720444 0. 0. ] [-6.50360222 11.26456948 0. ] [ 0. 0. 22.37203251]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [4.698354239953687, 4.698354239955734, 4.698354239956188] Formation Energy By Size: [-13.362605014278188, -26.57200880790242, -45.00653620731782] Relaxation Volume By Size: [43.712568201043496, 75.41303185511197, 119.65310088354454] [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: [4.69835424 4.69835424] Fitting Results: (array([ 4.69835424e+00, -6.07097818e-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: [-13.36260501 -26.57200881] Fitting Results: (array([ -44.71679424, 3919.27365305]), 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: [43.7125682 75.41303186] Fitting Results: (array([ 118.95762479, -9405.63207319]), 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: [4.69835424 4.69835424] Fitting Results: (array([ 4.69835424e+00, -2.65257659e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-26.57200881 -45.00653621] Fitting Results: (array([ -76.35974816, 10754.15170053]), 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: [ 75.41303186 119.65310088] Fitting Results: (array([ 194.89605293, -25808.33255259]), 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: [4.69835424 4.69835424 4.69835424] Fitting Results: (array([ 4.69835424e+00, -5.07922779e-10]), array([9.71619738e-26]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-13.36260501 -26.57200881 -45.00653621] Fitting Results: (array([ -58.90225365, 5903.19264429]), array([38.83633891]), 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: [ 43.7125682 75.41303186 119.65310088] Fitting Results: (array([ 153.00063773, -14166.74540435]), array([223.66985257]), 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: [4.69835424 4.69835424 4.69835424] Fitting Results: (array([ 4.69835424e+00, 1.56825230e-09, -8.85076318e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-13.36260501 -26.57200881 -45.00653621] Fitting Results: (array([-1.09533813e+02, 4.74114931e+04, -1.76950461e+05]), 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: [ 43.7125682 75.41303186 119.65310088] Fitting Results: (array([ 2.74508921e+02, -1.13780552e+05, 4.24655039e+05]), 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: [4.69835424 4.69835424 4.69835424] Fitting Results: (array([ 4.69835424e+00, 5.71124288e-10, -2.07484582e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-13.36260501 -26.57200881 -45.00653621] Fitting Results: (array([-1.00430955e+02, 2.74762336e+04, -4.14817248e+05]), 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: [ 43.7125682 75.41303186 119.65310088] Fitting Results: (array([ 2.52663402e+02, -6.59388659e+04, 9.95500290e+05]), 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: [4.69835424 4.69835424 4.69835424] Fitting Results: (array([ 4.69835424e+00, 2.42021609e-10, -6.72368614e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-13.36260501 -26.57200881 -45.00653621] Fitting Results: (array([-9.45036438e+01, 2.08965893e+04, -1.34424494e+06]), 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: [ 43.7125682 75.41303186 119.65310088] Fitting Results: (array([ 2.38438730e+02, -5.01486888e+04, 3.22598983e+06]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([4.698354239958544, 4.698354239956962]) list([4.698354239957836]) list([4.698354239955302]) list([4.698354239955758]) list([4.698354239956056])] Formation Energy Fits By Size: [list([-44.71679423870494, -76.35974816222907]) list([-58.90225364696842]) list([-109.53381275947201]) list([-100.43095455886018]) list([-94.50364376057995])] Relaxation Volume Fits By Size: [list([118.95762478652469, 194.89605293190226]) list([153.0006377298503]) list([274.5089211488302]) list([252.66340239431136]) list([238.4387296207654])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 4.698354239956962 "source-unit" "eV" "source-std-uncert-value" 4.6061859393675045e-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" [ "hcp" ] } "host-a" { "source-value" 1.85817206342 "source-unit" "angstrom" } "host-b" { "source-value" 1.85817206342 "source-unit" "angstrom" } "host-c" { "source-value" 3.19600464466 "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" [ "Be" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.698354239960659 "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" 1.85817206342 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.85817206342 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.19600464466 "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" [ "Be" ] } } { "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" -76.35974816222907 "source-unit" "eV" "source-std-uncert-value" 33.17406459724295 } "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" 1.85817206342 "source-unit" "angstrom" } "host-b" { "source-value" 1.85817206342 "source-unit" "angstrom" } "host-c" { "source-value" 3.19600464466 "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" [ "Be" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.698354239960659 "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" 1.85817206342 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.85817206342 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.19600464466 "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" [ "Be" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 194.89605293190226 "source-unit" "angstrom^3" "source-std-uncert-value" 79.61286821695501 } "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" 1.85817206342 "source-unit" "angstrom" } "host-b" { "source-value" 1.85817206342 "source-unit" "angstrom" } "host-c" { "source-value" 3.19600464466 "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" [ "Be" ] } } ]