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: Zr hcp EAM_Dynamo_Zhou_Johnson_Zr__MO_103270551167_003 [3.17588081422, 5.349712827159999] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.87940407 0. 0. ] [-7.93970204 13.75196732 0. ] [ 0. 0. 26.74856414]] Unrelaxed Cell Vector: [15.879404071100002, -7.939702035550001, 13.751967322530636, 0.0, 0.0, 26.748564135799995] Unrelaxed Cell Energy: -1588.09231555 Energy of Unrelaxed Cell With Vacancy: -1588.09231555 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:19 -1579.806355 0.2790 FIRE: 1 22:33:20 -1579.812767 0.2636 FIRE: 2 22:33:20 -1579.824187 0.2338 FIRE: 3 22:33:20 -1579.838171 0.1918 FIRE: 4 22:33:20 -1579.851893 0.1404 FIRE: 5 22:33:20 -1579.862112 0.0845 FIRE: 6 22:33:20 -1579.868958 0.0508 FIRE: 7 22:33:20 -1579.871230 0.0503 FIRE: 8 22:33:20 -1579.870750 0.0711 FIRE: 9 22:33:20 -1579.870983 0.0693 FIRE: 10 22:33:20 -1579.871428 0.0659 FIRE: 11 22:33:20 -1579.872042 0.0608 FIRE: 12 22:33:20 -1579.872766 0.0543 FIRE: 13 22:33:20 -1579.873534 0.0465 FIRE: 14 22:33:20 -1579.874276 0.0377 FIRE: 15 22:33:20 -1579.874926 0.0280 FIRE: 16 22:33:20 -1579.875473 0.0167 FIRE: 17 22:33:20 -1579.875820 0.0080 FIRE: 18 22:33:20 -1579.875900 0.0099 FIRE: 19 22:33:20 -1579.875905 0.0097 FIRE: 20 22:33:20 -1579.875915 0.0095 FIRE: 21 22:33:20 -1579.875930 0.0091 FIRE: 22 22:33:20 -1579.875948 0.0086 FIRE: 23 22:33:20 -1579.875970 0.0080 FIRE: 24 22:33:20 -1579.875995 0.0074 FIRE: 25 22:33:20 -1579.876021 0.0066 FIRE: 26 22:33:20 -1579.876051 0.0056 FIRE: 27 22:33:20 -1579.876085 0.0046 FIRE: 28 22:33:20 -1579.876120 0.0044 FIRE: 29 22:33:20 -1579.876156 0.0042 FIRE: 30 22:33:20 -1579.876191 0.0041 FIRE: 31 22:33:20 -1579.876224 0.0039 FIRE: 32 22:33:20 -1579.876255 0.0036 FIRE: 33 22:33:20 -1579.876286 0.0040 FIRE: 34 22:33:20 -1579.876321 0.0045 FIRE: 35 22:33:20 -1579.876361 0.0044 FIRE: 36 22:33:20 -1579.876403 0.0035 FIRE: 37 22:33:20 -1579.876440 0.0021 FIRE: 38 22:33:20 -1579.876460 0.0019 FIRE: 39 22:33:20 -1579.876462 0.0032 FIRE: 40 22:33:20 -1579.876463 0.0030 FIRE: 41 22:33:20 -1579.876465 0.0027 FIRE: 42 22:33:20 -1579.876468 0.0023 FIRE: 43 22:33:20 -1579.876471 0.0019 FIRE: 44 22:33:20 -1579.876473 0.0015 FIRE: 45 22:33:20 -1579.876476 0.0011 FIRE: 46 22:33:20 -1579.876477 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -0.0910369440903 Energy of Supercell: -1588.09231555 Unrelaxed Cell Volume: 5841.16542344 Current Relaxed Cell Volume: 5774.08775414 Current Relaxation Volume: 67.0776692998 Current Cell: [[ 1.60050123e+01 0.00000000e+00 0.00000000e+00] [-8.00278259e+00 1.38610225e+01 0.00000000e+00] [ 1.87352102e-05 1.68577161e-04 2.60274785e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:51 -1581.830951 0.0791 FIRE: 1 22:33:51 -1581.831386 0.0739 FIRE: 2 22:33:51 -1581.832177 0.0642 FIRE: 3 22:33:51 -1581.833204 0.0512 FIRE: 4 22:33:51 -1581.834166 0.0371 FIRE: 5 22:33:51 -1581.834873 0.0262 FIRE: 6 22:33:51 -1581.834913 0.0235 FIRE: 7 22:33:52 -1581.834997 0.0267 FIRE: 8 22:33:52 -1581.834858 0.0284 FIRE: 9 22:33:52 -1581.834517 0.0260 FIRE: 10 22:33:52 -1581.834507 0.0252 FIRE: 11 22:33:52 -1581.834549 0.0237 FIRE: 12 22:33:52 -1581.834510 0.0215 FIRE: 13 22:33:52 -1581.834449 0.0188 FIRE: 14 22:33:52 -1581.834360 0.0155 FIRE: 15 22:33:52 -1581.834301 0.0140 FIRE: 16 22:33:52 -1581.834235 0.0124 FIRE: 17 22:33:52 -1581.833807 0.0105 FIRE: 18 22:33:52 -1581.833431 0.0080 FIRE: 19 22:33:52 -1581.833295 0.0049 FIRE: 20 22:33:52 -1581.833078 0.0079 FIRE: 21 22:33:52 -1581.833080 0.0077 FIRE: 22 22:33:52 -1581.833082 0.0075 FIRE: 23 22:33:52 -1581.833086 0.0071 FIRE: 24 22:33:52 -1581.833090 0.0066 FIRE: 25 22:33:52 -1581.833096 0.0060 FIRE: 26 22:33:52 -1581.833101 0.0054 FIRE: 27 22:33:52 -1581.833107 0.0047 FIRE: 28 22:33:52 -1581.833113 0.0038 FIRE: 29 22:33:52 -1581.833120 0.0030 FIRE: 30 22:33:52 -1581.833094 0.0023 FIRE: 31 22:33:52 -1581.832842 0.0021 FIRE: 32 22:33:52 -1581.832653 0.0025 FIRE: 33 22:33:52 -1581.832594 0.0031 FIRE: 34 22:33:52 -1581.832406 0.0034 FIRE: 35 22:33:52 -1581.832347 0.0033 FIRE: 36 22:33:52 -1581.832225 0.0028 FIRE: 37 22:33:52 -1581.831974 0.0024 FIRE: 38 22:33:52 -1581.831722 0.0020 FIRE: 39 22:33:52 -1581.831305 0.0013 FIRE: 40 22:33:52 -1581.831305 0.0012 FIRE: 41 22:33:52 -1581.831306 0.0011 FIRE: 42 22:33:52 -1581.831274 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.092543 Iterations: 423 Function evaluations: 820 Current VFE: -0.0925427444449 Energy of Supercell: -1588.09231555 Unrelaxed Cell Volume: 5841.16542344 Current Relaxed Cell Volume: 5772.97222888 Current Relaxation Volume: 68.1931945552 Current Cell: [[ 1.60049823e+01 0.00000000e+00 0.00000000e+00] [-8.00226745e+00 1.38604010e+01 0.00000000e+00] [ 1.89748490e-05 1.69648356e-04 2.60236660e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:13 -1581.832489 0.0013 FIRE: 1 22:34:13 -1581.832457 0.0012 FIRE: 2 22:34:13 -1581.832458 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.092587 Iterations: 467 Function evaluations: 864 Current VFE: -0.0925874570503 Energy of Supercell: -1588.09231555 Unrelaxed Cell Volume: 5841.16542344 Current Relaxed Cell Volume: 5772.98395259 Current Relaxation Volume: 68.1814708507 Current Cell: [[ 1.60049526e+01 0.00000000e+00 0.00000000e+00] [-8.00223008e+00 1.38604355e+01 0.00000000e+00] [ 1.88916433e-05 1.74198631e-04 2.60237023e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:35 -1581.832534 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.092588 Iterations: 189 Function evaluations: 432 Step Time Energy fmax FIRE: 0 22:34:45 -1581.832534 0.0009 FIRE: 1 22:34:45 -1581.832534 0.0008 FIRE: 2 22:34:45 -1581.832534 0.0007 FIRE: 3 22:34:45 -1581.832535 0.0004 FIRE: 4 22:34:45 -1581.832567 0.0004 FIRE: 5 22:34:46 -1581.832535 0.0003 FIRE: 6 22:34:46 -1581.832535 0.0004 FIRE: 7 22:34:46 -1581.832536 0.0005 FIRE: 8 22:34:46 -1581.832503 0.0005 FIRE: 9 22:34:46 -1581.832439 0.0003 FIRE: 10 22:34:46 -1581.832407 0.0002 FIRE: 11 22:34:46 -1581.832407 0.0002 FIRE: 12 22:34:46 -1581.832407 0.0002 FIRE: 13 22:34:46 -1581.832407 0.0002 FIRE: 14 22:34:46 -1581.832407 0.0002 FIRE: 15 22:34:46 -1581.832407 0.0001 FIRE: 16 22:34:46 -1581.832407 0.0001 FIRE: 17 22:34:46 -1581.832439 0.0003 FIRE: 18 22:34:46 -1581.832439 0.0002 FIRE: 19 22:34:46 -1581.832439 0.0002 Warning: Maximum number of function evaluations has been exceeded. --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.0926912196105 Vacancy Formation Energy (unrelaxed): 1.93359148274 Unrelaxed Cell Volume: 5841.16542344 Relaxed Cell Volume: 5772.98395259 Relaxation Volume: 68.1814708507 Relaxed Cell Vector: [16.005173464900956, -8.002378848508478, 13.860730876101266, 1.945501432346733e-05, 0.00017538351695616563, 26.023373155720357] Unrelaxed Cell Vector: [15.879404071100002, -7.939702035550001, 13.751967322530636, 0.0, 0.0, 26.748564135799995] Relaxed Cell: [[ 1.60051735e+01 0.00000000e+00 0.00000000e+00] [-8.00237885e+00 1.38607309e+01 0.00000000e+00] [ 1.94550143e-05 1.75383517e-04 2.60233732e+01]] Unrelaxed Cell: [[15.87940407 0. 0. ] [-7.93970204 13.75196732 0. ] [ 0. 0. 26.74856414]] Supercell Size: 6 Unrelaxed Cell: [[19.05528489 0. 0. ] [-9.52764244 16.50236079 0. ] [ 0. 0. 32.09827696]] Unrelaxed Cell Vector: [19.05528488532, -9.52764244266, 16.502360787036764, 0.0, 0.0, 32.09827696296] Unrelaxed Cell Energy: -2744.22352127 Energy of Unrelaxed Cell With Vacancy: -2744.22352127 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:14 -2735.937561 0.2790 FIRE: 1 22:35:14 -2735.943974 0.2636 FIRE: 2 22:35:14 -2735.955397 0.2339 FIRE: 3 22:35:14 -2735.969391 0.1918 FIRE: 4 22:35:14 -2735.983138 0.1405 FIRE: 5 22:35:15 -2735.993418 0.0847 FIRE: 6 22:35:15 -2736.000423 0.0578 FIRE: 7 22:35:15 -2736.003048 0.0547 FIRE: 8 22:35:15 -2736.003263 0.0701 FIRE: 9 22:35:15 -2736.003531 0.0683 FIRE: 10 22:35:15 -2736.004042 0.0647 FIRE: 11 22:35:15 -2736.004749 0.0594 FIRE: 12 22:35:15 -2736.005590 0.0526 FIRE: 13 22:35:15 -2736.006490 0.0444 FIRE: 14 22:35:15 -2736.007370 0.0352 FIRE: 15 22:35:15 -2736.008158 0.0250 FIRE: 16 22:35:15 -2736.008848 0.0157 FIRE: 17 22:35:15 -2736.009328 0.0102 FIRE: 18 22:35:15 -2736.009511 0.0139 FIRE: 19 22:35:15 -2736.009517 0.0138 FIRE: 20 22:35:15 -2736.009529 0.0135 FIRE: 21 22:35:15 -2736.009545 0.0131 FIRE: 22 22:35:15 -2736.009567 0.0126 FIRE: 23 22:35:15 -2736.009592 0.0120 FIRE: 24 22:35:15 -2736.009620 0.0113 FIRE: 25 22:35:15 -2736.009651 0.0105 FIRE: 26 22:35:15 -2736.009688 0.0096 FIRE: 27 22:35:15 -2736.009729 0.0084 FIRE: 28 22:35:15 -2736.009773 0.0072 FIRE: 29 22:35:15 -2736.009821 0.0057 FIRE: 30 22:35:15 -2736.009870 0.0044 FIRE: 31 22:35:15 -2736.009919 0.0047 FIRE: 32 22:35:15 -2736.009968 0.0049 FIRE: 33 22:35:15 -2736.010018 0.0048 FIRE: 34 22:35:15 -2736.010070 0.0044 FIRE: 35 22:35:15 -2736.010125 0.0039 FIRE: 36 22:35:15 -2736.010177 0.0028 FIRE: 37 22:35:15 -2736.010218 0.0019 FIRE: 38 22:35:15 -2736.010240 0.0023 FIRE: 39 22:35:15 -2736.010246 0.0039 FIRE: 40 22:35:15 -2736.010248 0.0038 FIRE: 41 22:35:15 -2736.010252 0.0036 FIRE: 42 22:35:15 -2736.010257 0.0033 FIRE: 43 22:35:15 -2736.010263 0.0029 FIRE: 44 22:35:15 -2736.010270 0.0024 FIRE: 45 22:35:15 -2736.010275 0.0019 FIRE: 46 22:35:15 -2736.010281 0.0014 FIRE: 47 22:35:15 -2736.010286 0.0015 FIRE: 48 22:35:15 -2736.010290 0.0018 FIRE: 49 22:35:15 -2736.010295 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -1.4821506872 Energy of Supercell: -2744.22352127 Unrelaxed Cell Volume: 10093.5338517 Current Relaxed Cell Volume: 9998.68947665 Current Relaxation Volume: 94.8443750517 Current Cell: [[ 1.92561477e+01 0.00000000e+00 0.00000000e+00] [-9.62742229e+00 1.66319667e+01 0.00000000e+00] [-2.25926656e-05 1.24419766e-04 3.12197965e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:50 -2739.353303 0.0793 FIRE: 1 22:35:50 -2739.353938 0.0742 FIRE: 2 22:35:50 -2739.355404 0.0646 FIRE: 3 22:35:50 -2739.356772 0.0519 FIRE: 4 22:35:50 -2739.358120 0.0383 FIRE: 5 22:35:50 -2739.359310 0.0280 FIRE: 6 22:35:50 -2739.361114 0.0252 FIRE: 7 22:35:50 -2739.362007 0.0286 FIRE: 8 22:35:50 -2739.362945 0.0304 FIRE: 9 22:35:50 -2739.363455 0.0271 FIRE: 10 22:35:50 -2739.363253 0.0244 FIRE: 11 22:35:50 -2739.363276 0.0238 FIRE: 12 22:35:50 -2739.363322 0.0226 FIRE: 13 22:35:50 -2739.363385 0.0209 FIRE: 14 22:35:50 -2739.363459 0.0188 FIRE: 15 22:35:50 -2739.363540 0.0162 FIRE: 16 22:35:50 -2739.363619 0.0133 FIRE: 17 22:35:50 -2739.363691 0.0101 FIRE: 18 22:35:50 -2739.363757 0.0066 FIRE: 19 22:35:50 -2739.363809 0.0042 FIRE: 20 22:35:50 -2739.363839 0.0036 FIRE: 21 22:35:50 -2739.363783 0.0050 FIRE: 22 22:35:50 -2739.363784 0.0049 FIRE: 23 22:35:50 -2739.363786 0.0048 FIRE: 24 22:35:50 -2739.363789 0.0046 FIRE: 25 22:35:50 -2739.363793 0.0044 FIRE: 26 22:35:50 -2739.363798 0.0041 FIRE: 27 22:35:50 -2739.363803 0.0038 FIRE: 28 22:35:50 -2739.363808 0.0034 FIRE: 29 22:35:50 -2739.363813 0.0029 FIRE: 30 22:35:50 -2739.363819 0.0024 FIRE: 31 22:35:50 -2739.363825 0.0018 FIRE: 32 22:35:50 -2739.363830 0.0014 FIRE: 33 22:35:50 -2739.363835 0.0019 FIRE: 34 22:35:50 -2739.363839 0.0026 FIRE: 35 22:35:50 -2739.363842 0.0030 FIRE: 36 22:35:50 -2739.363847 0.0031 FIRE: 37 22:35:50 -2739.363852 0.0028 FIRE: 38 22:35:50 -2739.363857 0.0022 FIRE: 39 22:35:50 -2739.363862 0.0012 FIRE: 40 22:35:50 -2739.363865 0.0007 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.496290 Iterations: 450 Function evaluations: 867 Current VFE: -1.49629004592 Energy of Supercell: -2744.22352127 Unrelaxed Cell Volume: 10093.5338517 Current Relaxed Cell Volume: 10003.7931882 Current Relaxation Volume: 89.7406634927 Current Cell: [[ 1.92589150e+01 0.00000000e+00 0.00000000e+00] [-9.62312682e+00 1.66424665e+01 0.00000000e+00] [-2.19880380e-05 1.29363432e-04 3.12115400e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:36:13 -2739.367442 0.0036 FIRE: 1 22:36:13 -2739.367352 0.0034 FIRE: 2 22:36:13 -2739.367202 0.0032 FIRE: 3 22:36:13 -2739.367219 0.0027 FIRE: 4 22:36:13 -2739.367206 0.0023 FIRE: 5 22:36:13 -2739.366904 0.0018 FIRE: 6 22:36:13 -2739.366892 0.0013 FIRE: 7 22:36:13 -2739.366846 0.0012 FIRE: 8 22:36:13 -2739.366732 0.0012 FIRE: 9 22:36:13 -2739.366612 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.495649 Iterations: 409 Function evaluations: 787 Current VFE: -1.49564893877 Energy of Supercell: -2744.22352127 Unrelaxed Cell Volume: 10093.5338517 Current Relaxed Cell Volume: 10004.330316 Current Relaxation Volume: 89.2035356991 Current Cell: [[ 1.92600159e+01 0.00000000e+00 0.00000000e+00] [-9.62548885e+00 1.66428144e+01 0.00000000e+00] [-2.14289001e-05 1.32942254e-04 3.12107792e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:36:33 -2739.366801 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.495649 Iterations: 397 Function evaluations: 765 Step Time Energy fmax FIRE: 0 22:36:52 -2739.366801 0.0010 FIRE: 1 22:36:52 -2739.366769 0.0010 FIRE: 2 22:36:52 -2739.366769 0.0009 FIRE: 3 22:36:52 -2739.366738 0.0008 FIRE: 4 22:36:52 -2739.366738 0.0006 FIRE: 5 22:36:52 -2739.366739 0.0005 FIRE: 6 22:36:52 -2739.366739 0.0004 FIRE: 7 22:36:52 -2739.366740 0.0005 FIRE: 8 22:36:52 -2739.366740 0.0005 FIRE: 9 22:36:52 -2739.366708 0.0005 FIRE: 10 22:36:52 -2739.366643 0.0003 FIRE: 11 22:36:52 -2739.366514 0.0004 FIRE: 12 22:36:52 -2739.366514 0.0004 FIRE: 13 22:36:52 -2739.366514 0.0003 FIRE: 14 22:36:52 -2739.366514 0.0003 FIRE: 15 22:36:52 -2739.366514 0.0003 FIRE: 16 22:36:52 -2739.366514 0.0002 FIRE: 17 22:36:52 -2739.366515 0.0002 FIRE: 18 22:36:52 -2739.366515 0.0001 FIRE: 19 22:36:52 -2739.366515 0.0001 Optimization terminated successfully. Current function value: -1.495498 Iterations: 408 Function evaluations: 802 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -1.49549837265 Vacancy Formation Energy (unrelaxed): 1.93359148274 Unrelaxed Cell Volume: 10093.5338517 Relaxed Cell Volume: 10004.330316 Relaxation Volume: 89.2035356991 Relaxed Cell Vector: [19.25925023288803, -9.626225538749381, 16.64217299585247, -2.2028064928214277e-05, 0.00013149187033960558, 31.2111685576196] Unrelaxed Cell Vector: [19.05528488532, -9.52764244266, 16.502360787036764, 0.0, 0.0, 32.09827696296] Relaxed Cell: [[ 1.92592502e+01 0.00000000e+00 0.00000000e+00] [-9.62622554e+00 1.66421730e+01 0.00000000e+00] [-2.20280649e-05 1.31491870e-04 3.12111686e+01]] Unrelaxed Cell: [[19.05528489 0. 0. ] [-9.52764244 16.50236079 0. ] [ 0. 0. 32.09827696]] Supercell Size: 7 Unrelaxed Cell: [[ 22.2311657 0. 0. ] [-11.11558285 19.25275425 0. ] [ 0. 0. 37.44798979]] Unrelaxed Cell Vector: [22.23116569954, -11.11558284977, 19.25275425154289, 0.0, 0.0, 37.44798979012] Unrelaxed Cell Energy: -4357.72531387 Energy of Unrelaxed Cell With Vacancy: -4357.72531387 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:37:51 -4349.439353 0.2790 FIRE: 1 22:37:51 -4349.445767 0.2636 FIRE: 2 22:37:51 -4349.457190 0.2339 FIRE: 3 22:37:51 -4349.471185 0.1918 FIRE: 4 22:37:51 -4349.484933 0.1405 FIRE: 5 22:37:51 -4349.495218 0.0847 FIRE: 6 22:37:51 -4349.502240 0.0582 FIRE: 7 22:37:51 -4349.504910 0.0556 FIRE: 8 22:37:51 -4349.505247 0.0701 FIRE: 9 22:37:51 -4349.505525 0.0682 FIRE: 10 22:37:52 -4349.506058 0.0646 FIRE: 11 22:37:52 -4349.506798 0.0593 FIRE: 12 22:37:52 -4349.507682 0.0524 FIRE: 13 22:37:52 -4349.508635 0.0442 FIRE: 14 22:37:52 -4349.509581 0.0349 FIRE: 15 22:37:52 -4349.510444 0.0247 FIRE: 16 22:37:52 -4349.511230 0.0162 FIRE: 17 22:37:52 -4349.511833 0.0125 FIRE: 18 22:37:52 -4349.512166 0.0142 FIRE: 19 22:37:52 -4349.512225 0.0260 FIRE: 20 22:37:52 -4349.512240 0.0257 FIRE: 21 22:37:53 -4349.512268 0.0252 FIRE: 22 22:37:53 -4349.512309 0.0243 FIRE: 23 22:37:53 -4349.512361 0.0232 FIRE: 24 22:37:53 -4349.512421 0.0218 FIRE: 25 22:37:53 -4349.512487 0.0202 FIRE: 26 22:37:53 -4349.512556 0.0184 FIRE: 27 22:37:53 -4349.512633 0.0163 FIRE: 28 22:37:53 -4349.512713 0.0137 FIRE: 29 22:37:53 -4349.512794 0.0107 FIRE: 30 22:37:53 -4349.512870 0.0075 FIRE: 31 22:37:53 -4349.512935 0.0063 FIRE: 32 22:37:53 -4349.512991 0.0073 FIRE: 33 22:37:54 -4349.513043 0.0079 FIRE: 34 22:37:54 -4349.513097 0.0079 FIRE: 35 22:37:54 -4349.513161 0.0070 FIRE: 36 22:37:54 -4349.513234 0.0064 FIRE: 37 22:37:54 -4349.513300 0.0049 FIRE: 38 22:37:54 -4349.513337 0.0027 FIRE: 39 22:37:54 -4349.513332 0.0048 FIRE: 40 22:37:54 -4349.513334 0.0046 FIRE: 41 22:37:54 -4349.513340 0.0043 FIRE: 42 22:37:54 -4349.513347 0.0037 FIRE: 43 22:37:54 -4349.513356 0.0032 FIRE: 44 22:37:55 -4349.513364 0.0026 FIRE: 45 22:37:55 -4349.513372 0.0020 FIRE: 46 22:37:55 -4349.513378 0.0015 FIRE: 47 22:37:55 -4349.513385 0.0018 FIRE: 48 22:37:55 -4349.513391 0.0021 FIRE: 49 22:37:55 -4349.513397 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: -3.441775 Iterations: 506 Function evaluations: 982 Current VFE: -3.44177505525 Energy of Supercell: -4357.72531387 Unrelaxed Cell Volume: 16028.1579219 Current Relaxed Cell Volume: 15868.9631895 Current Relaxation Volume: 159.194732436 Current Cell: [[ 2.24543769e+01 0.00000000e+00 0.00000000e+00] [-1.12571756e+01 1.93989486e+01 0.00000000e+00] [-6.72113023e-05 1.27205332e-04 3.64308541e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:40:12 -4354.814720 0.0803 FIRE: 1 22:40:12 -4354.815484 0.0751 FIRE: 2 22:40:12 -4354.817233 0.0656 FIRE: 3 22:40:12 -4354.818895 0.0528 FIRE: 4 22:40:12 -4354.820851 0.0392 FIRE: 5 22:40:12 -4354.822069 0.0286 FIRE: 6 22:40:12 -4354.822477 0.0253 FIRE: 7 22:40:12 -4354.820652 0.0280 FIRE: 8 22:40:12 -4354.817738 0.0298 FIRE: 9 22:40:12 -4354.815883 0.0260 FIRE: 10 22:40:12 -4354.815465 0.0238 FIRE: 11 22:40:12 -4354.815456 0.0232 FIRE: 12 22:40:12 -4354.815499 0.0220 FIRE: 13 22:40:12 -4354.815527 0.0203 FIRE: 14 22:40:13 -4354.815534 0.0181 FIRE: 15 22:40:13 -4354.815708 0.0156 FIRE: 16 22:40:13 -4354.815688 0.0128 FIRE: 17 22:40:13 -4354.815759 0.0097 FIRE: 18 22:40:13 -4354.815760 0.0063 FIRE: 19 22:40:13 -4354.815814 0.0040 FIRE: 20 22:40:13 -4354.815816 0.0034 FIRE: 21 22:40:13 -4354.815864 0.0049 FIRE: 22 22:40:13 -4354.815928 0.0066 FIRE: 23 22:40:13 -4354.815930 0.0065 FIRE: 24 22:40:13 -4354.815934 0.0063 FIRE: 25 22:40:13 -4354.815939 0.0060 FIRE: 26 22:40:13 -4354.815946 0.0057 FIRE: 27 22:40:13 -4354.815953 0.0052 FIRE: 28 22:40:13 -4354.815961 0.0047 FIRE: 29 22:40:13 -4354.815969 0.0042 FIRE: 30 22:40:13 -4354.815977 0.0035 FIRE: 31 22:40:13 -4354.815985 0.0027 FIRE: 32 22:40:13 -4354.816057 0.0019 FIRE: 33 22:40:13 -4354.816128 0.0013 FIRE: 34 22:40:13 -4354.816197 0.0023 FIRE: 35 22:40:13 -4354.816265 0.0031 FIRE: 36 22:40:13 -4354.816268 0.0036 FIRE: 37 22:40:13 -4354.816272 0.0037 FIRE: 38 22:40:13 -4354.816278 0.0033 FIRE: 39 22:40:13 -4354.816350 0.0024 FIRE: 40 22:40:13 -4354.816422 0.0012 FIRE: 41 22:40:13 -4354.816490 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.458794 Iterations: 375 Function evaluations: 727 Current VFE: -3.45879420093 Energy of Supercell: -4357.72531387 Unrelaxed Cell Volume: 16028.1579219 Current Relaxed Cell Volume: 15890.0238681 Current Relaxation Volume: 138.134053844 Current Cell: [[ 2.24738704e+01 0.00000000e+00 0.00000000e+00] [-1.12468548e+01 1.94153074e+01 0.00000000e+00] [-6.53229978e-05 1.28270676e-04 3.64168524e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:41:19 -4354.831739 0.0072 FIRE: 1 22:41:19 -4354.831737 0.0069 FIRE: 2 22:41:19 -4354.831730 0.0062 FIRE: 3 22:41:19 -4354.831778 0.0053 FIRE: 4 22:41:19 -4354.831807 0.0043 FIRE: 5 22:41:19 -4354.831842 0.0033 FIRE: 6 22:41:19 -4354.831873 0.0024 FIRE: 7 22:41:19 -4354.831893 0.0021 FIRE: 8 22:41:19 -4354.831770 0.0022 FIRE: 9 22:41:19 -4354.831716 0.0018 FIRE: 10 22:41:19 -4354.831522 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.459371 Iterations: 336 Function evaluations: 649 Current VFE: -3.45937130574 Energy of Supercell: -4357.72531387 Unrelaxed Cell Volume: 16028.1579219 Current Relaxed Cell Volume: 15889.7886859 Current Relaxation Volume: 138.369236066 Current Cell: [[ 2.24732036e+01 0.00000000e+00 0.00000000e+00] [-1.12408937e+01 1.94163473e+01 0.00000000e+00] [-6.64053285e-05 1.28048401e-04 3.64154434e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:42:51 -4354.832316 0.0017 FIRE: 1 22:42:51 -4354.832188 0.0016 FIRE: 2 22:42:51 -4354.832190 0.0015 FIRE: 3 22:42:51 -4354.832129 0.0014 FIRE: 4 22:42:51 -4354.832067 0.0012 FIRE: 5 22:42:51 -4354.832071 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.459254 Iterations: 301 Function evaluations: 598 Current VFE: -3.45925383082 Energy of Supercell: -4357.72531387 Unrelaxed Cell Volume: 16028.1579219 Current Relaxed Cell Volume: 15889.6778815 Current Relaxation Volume: 138.480040426 Current Cell: [[ 2.24726726e+01 0.00000000e+00 0.00000000e+00] [-1.12407484e+01 1.94161872e+01 0.00000000e+00] [-6.67545430e-05 1.30208771e-04 3.64163502e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 22:44:15 -4354.832198 0.0010 FIRE: 1 22:44:15 -4354.832102 0.0010 FIRE: 2 22:44:16 -4354.832039 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.459239 Iterations: 559 Function evaluations: 1053 Current VFE: -3.45923901577 Energy of Supercell: -4357.72531387 Unrelaxed Cell Volume: 16028.1579219 Current Relaxed Cell Volume: 15889.5734019 Current Relaxation Volume: 138.584519972 Current Cell: [[ 2.24726478e+01 0.00000000e+00 0.00000000e+00] [-1.12406845e+01 1.94161725e+01 0.00000000e+00] [-5.87155163e-05 1.43102643e-04 3.64161785e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 22:46:43 -4354.832184 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.459244 Iterations: 466 Function evaluations: 906 Step Time Energy fmax FIRE: 0 22:48:49 -4354.832188 0.0010 FIRE: 1 22:48:49 -4354.832092 0.0010 FIRE: 2 22:48:49 -4354.832061 0.0009 FIRE: 3 22:48:49 -4354.832030 0.0009 FIRE: 4 22:48:50 -4354.831999 0.0008 FIRE: 5 22:48:50 -4354.831936 0.0007 FIRE: 6 22:48:50 -4354.831841 0.0006 FIRE: 7 22:48:50 -4354.831810 0.0006 FIRE: 8 22:48:50 -4354.831747 0.0005 FIRE: 9 22:48:50 -4354.831716 0.0004 FIRE: 10 22:48:50 -4354.831684 0.0003 FIRE: 11 22:48:50 -4354.831684 0.0002 FIRE: 12 22:48:50 -4354.831684 0.0002 FIRE: 13 22:48:50 -4354.831684 0.0002 FIRE: 14 22:48:50 -4354.831684 0.0002 FIRE: 15 22:48:50 -4354.831684 0.0002 FIRE: 16 22:48:50 -4354.831684 0.0002 FIRE: 17 22:48:50 -4354.831684 0.0002 FIRE: 18 22:48:50 -4354.831684 0.0002 FIRE: 19 22:48:50 -4354.831684 0.0002 Optimization terminated successfully. Current function value: -3.458839 Iterations: 631 Function evaluations: 1184 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -3.45883908123 Vacancy Formation Energy (unrelaxed): 1.93359148278 Unrelaxed Cell Volume: 16028.1579219 Relaxed Cell Volume: 15889.5734019 Relaxation Volume: 138.584519972 Relaxed Cell Vector: [22.472853030313413, -11.239874513497828, 19.415510306610216, -5.6617334778972424e-05, 0.0001682893469367385, 36.4163538880472] Unrelaxed Cell Vector: [22.23116569954, -11.11558284977, 19.25275425154289, 0.0, 0.0, 37.44798979012] Relaxed Cell: [[ 2.24728530e+01 0.00000000e+00 0.00000000e+00] [-1.12398745e+01 1.94155103e+01 0.00000000e+00] [-5.66173348e-05 1.68289347e-04 3.64163539e+01]] Unrelaxed Cell: [[ 22.2311657 0. 0. ] [-11.11558285 19.25275425 0. ] [ 0. 0. 37.44798979]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.9335914827352099, 1.9335914827388478, 1.933591482779775] Formation Energy By Size: [-0.09269121961051496, -1.4954983726538558, -3.4588390812277794] Relaxation Volume By Size: [68.18147085067267, 89.20353569906729, 138.58451997177144] [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: [1.93359148 1.93359148] Fitting Results: (array([ 1.93359148e+00, -1.07937818e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-0.09269122 -1.49549837] Fitting Results: (array([ -3.42243128, 416.21750695]), 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: [68.18147085 89.2035357 ] Fitting Results: (array([ 118.0799984 , -6237.31594403]), 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: [1.93359148 1.93359148] Fitting Results: (array([ 1.93359148e+00, -2.38757541e-08]), 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: [-1.49549837 -3.45883908] Fitting Results: (array([ -6.79806422, 1145.35422375]), 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: [ 89.2035357 138.58451997] Fitting Results: (array([ 222.5710759 , -28807.38868343]), 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: [1.93359148 1.93359148 1.93359148] Fitting Results: (array([ 1.93359148e+00, -7.69636431e-09]), array([4.32022706e-22]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.09269122 -1.49549837 -3.45883908] Fitting Results: (array([ -4.93571933, 627.85964154]), array([0.44197192]), 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: [ 68.18147085 89.2035357 138.58451997] Fitting Results: (array([ 164.92309472, -12788.59537145]), array([423.48951262]), 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: [1.93359148 1.93359148 1.93359148] Fitting Results: (array([ 1.93359148e+00, -1.46138757e-07, 5.90181841e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-0.09269122 -1.49549837 -3.45883908] Fitting Results: (array([-1.03370342e+01, 5.05591610e+03, -1.88768661e+04]), 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: [ 68.18147085 89.2035357 138.58451997] Fitting Results: (array([ 3.32118173e+02, -1.49856931e+05, 5.84324217e+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: [1.93359148 1.93359148 1.93359148] Fitting Results: (array([ 1.93359148e+00, -7.96488023e-08, 1.38353755e-06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-0.09269122 -1.49549837 -3.45883908] Fitting Results: (array([-9.36595209e+00, 2.92924617e+03, -4.42522141e+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: [ 68.18147085 89.2035357 138.58451997] Fitting Results: (array([ 3.02058797e+02, -8.40268970e+04, 1.36980578e+06]), 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: [1.93359148 1.93359148 1.93359148] Fitting Results: (array([ 1.93359148e+00, -5.77037530e-08, 4.48345231e-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: [-0.09269122 -1.49549837 -3.45883908] Fitting Results: (array([-8.73363357e+00, 2.22733749e+03, -1.43402462e+05]), 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: [ 68.18147085 89.2035357 138.58451997] Fitting Results: (array([ 2.82485685e+02, -6.22996549e+04, 4.43895353e+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([1.9335914827438454, 1.9335914828493839]) list([1.9335914827911582]) list([1.9335914829600285]) list([1.9335914829296676]) list([1.9335914829098995])] Formation Energy Fits By Size: [list([-3.422431275185916, -6.798064223369256]) list([-4.935719329119869]) list([-10.33703424969049]) list([-9.365952089065075]) list([-8.7336335743918])] Relaxation Volume Fits By Size: [list([118.07999840290607, 222.5710759001502]) list([164.92309471892122]) list([332.118173276293]) list([302.05879689868385]) list([282.48568455682647])] [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" 1.9335914828493839 "source-unit" "eV" "source-std-uncert-value" 0.0003999345472038993 } "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" 3.17588081422 "source-unit" "angstrom" } "host-b" { "source-value" 3.1758808142199997 "source-unit" "angstrom" } "host-c" { "source-value" 5.349712827159999 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.352369262197155 "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" 3.17588081422 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1758808142199997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.349712827159999 "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" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -6.798064223369256 "source-unit" "eV" "source-std-uncert-value" 3.5389700489192837 } "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" 3.17588081422 "source-unit" "angstrom" } "host-b" { "source-value" 3.1758808142199997 "source-unit" "angstrom" } "host-c" { "source-value" 5.349712827159999 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.352369262197155 "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" 3.17588081422 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1758808142199997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.349712827159999 "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" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 222.5710759001502 "source-unit" "angstrom^3" "source-std-uncert-value" 109.54756572371751 } "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" 3.17588081422 "source-unit" "angstrom" } "host-b" { "source-value" 3.1758808142199997 "source-unit" "angstrom" } "host-c" { "source-value" 5.349712827159999 "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" [ "Zr" ] } } ]