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: Y hcp LennardJones612_UniversalShifted__MO_959249795837_002 [3.67762790528, 6.32541844404] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[18.38813953 0. 0. ] [-9.19406976 15.92459596 0. ] [ 0. 0. 31.62709222]] Unrelaxed Cell Vector: [18.3881395264, -9.1940697632, 15.924595958195155, 0.0, 0.0, 31.6270922202] Unrelaxed Cell Energy: -5657.76688025 Energy of Unrelaxed Cell With Vacancy: -5657.76688025 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:33:11 -5612.504745 2.3784 FIRE: 1 03:33:11 -5612.736114 0.5974 FIRE: 2 03:33:11 -5612.726629 1.2714 FIRE: 3 03:33:11 -5612.765577 0.9494 FIRE: 4 03:33:11 -5612.806225 0.3903 FIRE: 5 03:33:11 -5612.813016 0.3090 FIRE: 6 03:33:11 -5612.814212 0.2845 FIRE: 7 03:33:11 -5612.816299 0.2375 FIRE: 8 03:33:11 -5612.818760 0.1846 FIRE: 9 03:33:11 -5612.821035 0.1682 FIRE: 10 03:33:11 -5612.822709 0.1490 FIRE: 11 03:33:11 -5612.823695 0.1281 FIRE: 12 03:33:11 -5612.824277 0.1204 FIRE: 13 03:33:11 -5612.824943 0.1557 FIRE: 14 03:33:11 -5612.826089 0.1623 FIRE: 15 03:33:11 -5612.827872 0.1409 FIRE: 16 03:33:11 -5612.829971 0.1120 FIRE: 17 03:33:11 -5612.831627 0.0657 FIRE: 18 03:33:11 -5612.832327 0.1000 FIRE: 19 03:33:11 -5612.832560 0.1285 FIRE: 20 03:33:11 -5612.832708 0.1200 FIRE: 21 03:33:11 -5612.832965 0.1036 FIRE: 22 03:33:11 -5612.833264 0.0805 FIRE: 23 03:33:11 -5612.833530 0.0523 FIRE: 24 03:33:11 -5612.833700 0.0229 FIRE: 25 03:33:11 -5612.833753 0.0225 FIRE: 26 03:33:11 -5612.833755 0.0221 FIRE: 27 03:33:11 -5612.833760 0.0213 FIRE: 28 03:33:11 -5612.833767 0.0201 FIRE: 29 03:33:11 -5612.833776 0.0185 FIRE: 30 03:33:11 -5612.833786 0.0179 FIRE: 31 03:33:11 -5612.833798 0.0175 FIRE: 32 03:33:11 -5612.833811 0.0169 FIRE: 33 03:33:11 -5612.833826 0.0163 FIRE: 34 03:33:11 -5612.833843 0.0155 FIRE: 35 03:33:11 -5612.833861 0.0144 FIRE: 36 03:33:11 -5612.833882 0.0132 FIRE: 37 03:33:11 -5612.833905 0.0118 FIRE: 38 03:33:11 -5612.833931 0.0101 FIRE: 39 03:33:11 -5612.833959 0.0088 FIRE: 40 03:33:11 -5612.833991 0.0087 FIRE: 41 03:33:11 -5612.834025 0.0069 FIRE: 42 03:33:11 -5612.834058 0.0065 FIRE: 43 03:33:11 -5612.834088 0.0067 FIRE: 44 03:33:11 -5612.834114 0.0071 FIRE: 45 03:33:11 -5612.834136 0.0077 FIRE: 46 03:33:11 -5612.834153 0.0072 FIRE: 47 03:33:11 -5612.834162 0.0053 FIRE: 48 03:33:11 -5612.834162 0.0052 FIRE: 49 03:33:11 -5612.834163 0.0051 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -64.074144 Iterations: 226 Function evaluations: 457 Current VFE: -64.0741442332 Energy of Supercell: -5657.76688025 Unrelaxed Cell Volume: 9261.16192319 Current Relaxed Cell Volume: 8923.12580303 Current Relaxation Volume: 338.036120157 Current Cell: [[ 1.84772953e+01 0.00000000e+00 0.00000000e+00] [-9.23864742e+00 1.60018074e+01 0.00000000e+00] [ 1.08191904e-04 6.94260664e-05 3.01793289e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:33:20 -5699.209957 2.0587 FIRE: 1 03:33:20 -5699.389069 0.6820 FIRE: 2 03:33:20 -5699.424601 1.0585 FIRE: 3 03:33:20 -5699.448633 0.7447 FIRE: 4 03:33:20 -5699.474301 0.3630 FIRE: 5 03:33:20 -5699.481973 0.3124 FIRE: 6 03:33:20 -5699.482972 0.2866 FIRE: 7 03:33:20 -5699.484718 0.2382 FIRE: 8 03:33:20 -5699.486793 0.1743 FIRE: 9 03:33:20 -5699.488764 0.1136 FIRE: 10 03:33:20 -5699.490349 0.0962 FIRE: 11 03:33:20 -5699.491537 0.1176 FIRE: 12 03:33:20 -5699.492550 0.1529 FIRE: 13 03:33:20 -5699.493767 0.1671 FIRE: 14 03:33:20 -5699.495354 0.1483 FIRE: 15 03:33:20 -5699.497167 0.0923 FIRE: 16 03:33:20 -5699.498667 0.0652 FIRE: 17 03:33:20 -5699.499269 0.0844 FIRE: 18 03:33:20 -5699.499307 0.0797 FIRE: 19 03:33:20 -5699.499375 0.0706 FIRE: 20 03:33:20 -5699.499459 0.0579 FIRE: 21 03:33:20 -5699.499541 0.0425 FIRE: 22 03:33:20 -5699.499605 0.0265 FIRE: 23 03:33:20 -5699.499644 0.0160 FIRE: 24 03:33:20 -5699.499660 0.0202 FIRE: 25 03:33:20 -5699.499662 0.0302 FIRE: 26 03:33:20 -5699.499664 0.0296 FIRE: 27 03:33:20 -5699.499669 0.0285 FIRE: 28 03:33:20 -5699.499675 0.0269 FIRE: 29 03:33:20 -5699.499682 0.0248 FIRE: 30 03:33:20 -5699.499690 0.0222 FIRE: 31 03:33:20 -5699.499699 0.0193 FIRE: 32 03:33:20 -5699.499708 0.0162 FIRE: 33 03:33:20 -5699.499717 0.0127 FIRE: 34 03:33:20 -5699.499726 0.0091 FIRE: 35 03:33:20 -5699.499734 0.0067 FIRE: 36 03:33:20 -5699.499741 0.0079 FIRE: 37 03:33:20 -5699.499746 0.0105 FIRE: 38 03:33:20 -5699.499752 0.0133 FIRE: 39 03:33:20 -5699.499759 0.0148 FIRE: 40 03:33:20 -5699.499769 0.0142 FIRE: 41 03:33:20 -5699.499782 0.0112 FIRE: 42 03:33:20 -5699.499795 0.0057 FIRE: 43 03:33:20 -5699.499804 0.0030 FIRE: 44 03:33:20 -5699.499807 0.0087 FIRE: 45 03:33:20 -5699.499807 0.0083 FIRE: 46 03:33:20 -5699.499808 0.0076 FIRE: 47 03:33:20 -5699.499809 0.0065 FIRE: 48 03:33:20 -5699.499810 0.0051 FIRE: 49 03:33:20 -5699.499810 0.0035 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -64.365037 Iterations: 171 Function evaluations: 382 Current VFE: -64.365036941 Energy of Supercell: -5657.76688025 Unrelaxed Cell Volume: 9261.16192319 Current Relaxed Cell Volume: 8922.27819578 Current Relaxation Volume: 338.883727404 Current Cell: [[ 1.84778397e+01 0.00000000e+00 0.00000000e+00] [-9.23891977e+00 1.60022790e+01 0.00000000e+00] [ 1.08340491e-04 7.10714738e-05 3.01746839e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:33:28 -5699.500850 0.0056 FIRE: 1 03:33:28 -5699.500853 0.0029 FIRE: 2 03:33:28 -5699.500855 0.0036 FIRE: 3 03:33:28 -5699.500856 0.0031 FIRE: 4 03:33:28 -5699.500856 0.0024 FIRE: 5 03:33:28 -5699.500856 0.0010 FIRE: 6 03:33:28 -5699.500856 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -64.365044 Iterations: 287 Function evaluations: 548 Current VFE: -64.3650437478 Energy of Supercell: -5657.76688025 Unrelaxed Cell Volume: 9261.16192319 Current Relaxed Cell Volume: 8922.27750719 Current Relaxation Volume: 338.884415998 Current Cell: [[ 1.84778442e+01 0.00000000e+00 0.00000000e+00] [-9.23892254e+00 1.60022828e+01 0.00000000e+00] [ 5.63303255e-07 2.98813948e-07 3.01746669e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:33:39 -5699.500856 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -64.365044 Iterations: 158 Function evaluations: 346 Step Time Energy fmax FIRE: 0 03:33:45 -5699.500856 0.0007 FIRE: 1 03:33:45 -5699.500857 0.0005 FIRE: 2 03:33:45 -5699.500857 0.0005 FIRE: 3 03:33:45 -5699.500857 0.0005 FIRE: 4 03:33:45 -5699.500857 0.0003 FIRE: 5 03:33:45 -5699.500857 0.0002 FIRE: 6 03:33:45 -5699.500857 0.0003 FIRE: 7 03:33:45 -5699.500857 0.0003 FIRE: 8 03:33:45 -5699.500857 0.0002 FIRE: 9 03:33:45 -5699.500857 0.0002 FIRE: 10 03:33:45 -5699.500857 0.0001 FIRE: 11 03:33:45 -5699.500857 0.0001 FIRE: 12 03:33:45 -5699.500857 0.0001 FIRE: 13 03:33:45 -5699.500857 0.0001 FIRE: 14 03:33:45 -5699.500857 0.0001 FIRE: 15 03:33:45 -5699.500857 0.0001 FIRE: 16 03:33:45 -5699.500857 0.0001 FIRE: 17 03:33:45 -5699.500857 0.0001 FIRE: 18 03:33:45 -5699.500857 0.0001 FIRE: 19 03:33:45 -5699.500857 0.0001 Optimization terminated successfully. Current function value: -64.365044 Iterations: 196 Function evaluations: 461 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -64.3650439063 Vacancy Formation Energy (unrelaxed): 22.631067521 Unrelaxed Cell Volume: 9261.16192319 Relaxed Cell Volume: 8922.27750719 Relaxation Volume: 338.884415998 Relaxed Cell Vector: [18.477843523391, -9.23892187660805, 16.002281978545593, 5.809410206429064e-07, 2.9933590188896493e-07, 30.174667985662346] Unrelaxed Cell Vector: [18.3881395264, -9.1940697632, 15.924595958195155, 0.0, 0.0, 31.6270922202] Relaxed Cell: [[ 1.84778435e+01 0.00000000e+00 0.00000000e+00] [-9.23892188e+00 1.60022820e+01 0.00000000e+00] [ 5.80941021e-07 2.99335902e-07 3.01746680e+01]] Unrelaxed Cell: [[18.38813953 0. 0. ] [-9.19406976 15.92459596 0. ] [ 0. 0. 31.62709222]] Supercell Size: 6 Unrelaxed Cell: [[ 22.06576743 0. 0. ] [-11.03288372 19.10951515 0. ] [ 0. 0. 37.95251066]] Unrelaxed Cell Vector: [22.06576743168, -11.03288371584, 19.109515149834188, 0.0, 0.0, 37.95251066424] Unrelaxed Cell Energy: -9776.62116907 Energy of Unrelaxed Cell With Vacancy: -9776.62116907 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:33:54 -9731.359034 2.3784 FIRE: 1 03:33:54 -9731.590536 0.5733 FIRE: 2 03:33:54 -9731.582355 1.2804 FIRE: 3 03:33:54 -9731.623760 0.9509 FIRE: 4 03:33:54 -9731.667888 0.3764 FIRE: 5 03:33:54 -9731.676554 0.2928 FIRE: 6 03:33:54 -9731.677676 0.2728 FIRE: 7 03:33:54 -9731.679638 0.2343 FIRE: 8 03:33:54 -9731.681967 0.1837 FIRE: 9 03:33:54 -9731.684151 0.1673 FIRE: 10 03:33:54 -9731.685822 0.1482 FIRE: 11 03:33:54 -9731.686913 0.1279 FIRE: 12 03:33:54 -9731.687681 0.1158 FIRE: 13 03:33:54 -9731.688592 0.1312 FIRE: 14 03:33:54 -9731.689990 0.1415 FIRE: 15 03:33:54 -9731.691974 0.1252 FIRE: 16 03:33:54 -9731.694184 0.0802 FIRE: 17 03:33:54 -9731.695911 0.0504 FIRE: 18 03:33:54 -9731.696837 0.0690 FIRE: 19 03:33:54 -9731.697538 0.0960 FIRE: 20 03:33:54 -9731.698438 0.0804 FIRE: 21 03:33:54 -9731.698961 0.0649 FIRE: 22 03:33:54 -9731.699051 0.0581 FIRE: 23 03:33:54 -9731.699203 0.0452 FIRE: 24 03:33:54 -9731.699376 0.0365 FIRE: 25 03:33:54 -9731.699530 0.0325 FIRE: 26 03:33:54 -9731.699646 0.0275 FIRE: 27 03:33:54 -9731.699732 0.0284 FIRE: 28 03:33:54 -9731.699811 0.0326 FIRE: 29 03:33:54 -9731.699908 0.0323 FIRE: 30 03:33:54 -9731.700018 0.0240 FIRE: 31 03:33:54 -9731.700109 0.0141 FIRE: 32 03:33:54 -9731.700141 0.0185 FIRE: 33 03:33:54 -9731.700144 0.0174 FIRE: 34 03:33:54 -9731.700150 0.0153 FIRE: 35 03:33:54 -9731.700158 0.0122 FIRE: 36 03:33:54 -9731.700166 0.0085 FIRE: 37 03:33:54 -9731.700172 0.0050 FIRE: 38 03:33:54 -9731.700177 0.0034 FIRE: 39 03:33:54 -9731.700181 0.0050 FIRE: 40 03:33:54 -9731.700185 0.0067 FIRE: 41 03:33:54 -9731.700189 0.0077 FIRE: 42 03:33:54 -9731.700195 0.0073 FIRE: 43 03:33:54 -9731.700203 0.0053 FIRE: 44 03:33:54 -9731.700211 0.0035 FIRE: 45 03:33:54 -9731.700218 0.0039 FIRE: 46 03:33:54 -9731.700224 0.0059 FIRE: 47 03:33:54 -9731.700231 0.0061 FIRE: 48 03:33:54 -9731.700239 0.0048 FIRE: 49 03:33:54 -9731.700243 0.0042 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.691327 Iterations: 220 Function evaluations: 460 Current VFE: -127.691326731 Energy of Supercell: -9776.62116907 Unrelaxed Cell Volume: 16003.2878033 Current Relaxed Cell Volume: 15419.4927893 Current Relaxation Volume: 583.795013941 Current Cell: [[ 2.21734366e+01 0.00000000e+00 0.00000000e+00] [-1.10867181e+01 1.92027592e+01 0.00000000e+00] [ 6.31276469e-05 1.14123889e-04 3.62137454e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:34:05 -9881.681428 2.0649 FIRE: 1 03:34:05 -9881.863168 0.6862 FIRE: 2 03:34:05 -9881.902379 1.0535 FIRE: 3 03:34:05 -9881.926286 0.7399 FIRE: 4 03:34:05 -9881.951736 0.3626 FIRE: 5 03:34:05 -9881.959195 0.3170 FIRE: 6 03:34:05 -9881.960208 0.2911 FIRE: 7 03:34:05 -9881.961987 0.2425 FIRE: 8 03:34:05 -9881.964121 0.1782 FIRE: 9 03:34:05 -9881.966186 0.1135 FIRE: 10 03:34:05 -9881.967907 0.0960 FIRE: 11 03:34:05 -9881.969276 0.1173 FIRE: 12 03:34:05 -9881.970514 0.1535 FIRE: 13 03:34:05 -9881.972027 0.1696 FIRE: 14 03:34:05 -9881.974003 0.1529 FIRE: 15 03:34:05 -9881.976320 0.0988 FIRE: 16 03:34:05 -9881.978452 0.0691 FIRE: 17 03:34:06 -9881.979810 0.0779 FIRE: 18 03:34:06 -9881.980452 0.1212 FIRE: 19 03:34:06 -9881.980782 0.0951 FIRE: 20 03:34:06 -9881.980864 0.0878 FIRE: 21 03:34:06 -9881.981005 0.0740 FIRE: 22 03:34:06 -9881.981168 0.0545 FIRE: 23 03:34:06 -9881.981312 0.0314 FIRE: 24 03:34:06 -9881.981403 0.0207 FIRE: 25 03:34:06 -9881.981433 0.0196 FIRE: 26 03:34:06 -9881.981435 0.0193 FIRE: 27 03:34:06 -9881.981439 0.0187 FIRE: 28 03:34:06 -9881.981444 0.0177 FIRE: 29 03:34:06 -9881.981450 0.0166 FIRE: 30 03:34:06 -9881.981458 0.0152 FIRE: 31 03:34:06 -9881.981467 0.0137 FIRE: 32 03:34:06 -9881.981476 0.0122 FIRE: 33 03:34:06 -9881.981487 0.0108 FIRE: 34 03:34:06 -9881.981498 0.0103 FIRE: 35 03:34:06 -9881.981511 0.0097 FIRE: 36 03:34:06 -9881.981524 0.0091 FIRE: 37 03:34:06 -9881.981538 0.0083 FIRE: 38 03:34:06 -9881.981553 0.0089 FIRE: 39 03:34:06 -9881.981569 0.0087 FIRE: 40 03:34:06 -9881.981584 0.0073 FIRE: 41 03:34:06 -9881.981599 0.0044 FIRE: 42 03:34:06 -9881.981609 0.0020 FIRE: 43 03:34:06 -9881.981612 0.0042 FIRE: 44 03:34:06 -9881.981612 0.0040 FIRE: 45 03:34:06 -9881.981613 0.0037 FIRE: 46 03:34:06 -9881.981613 0.0032 FIRE: 47 03:34:06 -9881.981614 0.0026 FIRE: 48 03:34:06 -9881.981614 0.0018 FIRE: 49 03:34:06 -9881.981615 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.992152 Iterations: 175 Function evaluations: 382 Current VFE: -127.992152168 Energy of Supercell: -9776.62116907 Unrelaxed Cell Volume: 16003.2878033 Current Relaxed Cell Volume: 15418.6441728 Current Relaxation Volume: 584.643630513 Current Cell: [[ 2.21738417e+01 0.00000000e+00 0.00000000e+00] [-1.10869208e+01 1.92031101e+01 0.00000000e+00] [ 6.36192110e-05 1.15689806e-04 3.62104291e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:34:14 -9881.982254 0.0041 FIRE: 1 03:34:14 -9881.982257 0.0022 FIRE: 2 03:34:14 -9881.982259 0.0027 FIRE: 3 03:34:14 -9881.982261 0.0018 FIRE: 4 03:34:14 -9881.982261 0.0019 FIRE: 5 03:34:14 -9881.982261 0.0015 FIRE: 6 03:34:14 -9881.982261 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.992160 Iterations: 356 Function evaluations: 661 Current VFE: -127.992160043 Energy of Supercell: -9776.62116907 Unrelaxed Cell Volume: 16003.2878033 Current Relaxed Cell Volume: 15418.6431323 Current Relaxation Volume: 584.644670972 Current Cell: [[ 2.21738438e+01 0.00000000e+00 0.00000000e+00] [-1.10869214e+01 1.92031123e+01 0.00000000e+00] [-2.40762639e-06 1.46064864e-06 3.62104192e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:34:29 -9881.982262 0.0011 FIRE: 1 03:34:29 -9881.982262 0.0007 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.992160 Iterations: 152 Function evaluations: 341 Current VFE: -127.99216038 Energy of Supercell: -9776.62116907 Unrelaxed Cell Volume: 16003.2878033 Current Relaxed Cell Volume: 15418.6430282 Current Relaxation Volume: 584.644775075 Current Cell: [[ 2.21738435e+01 0.00000000e+00 0.00000000e+00] [-1.10869212e+01 1.92031118e+01 0.00000000e+00] [-2.44775352e-06 1.48499280e-06 3.62104201e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 03:34:40 -9881.982262 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.992160 Iterations: 158 Function evaluations: 351 Step Time Energy fmax FIRE: 0 03:34:49 -9881.982262 0.0007 FIRE: 1 03:34:49 -9881.982262 0.0005 FIRE: 2 03:34:49 -9881.982262 0.0002 FIRE: 3 03:34:49 -9881.982262 0.0003 FIRE: 4 03:34:49 -9881.982262 0.0003 FIRE: 5 03:34:49 -9881.982262 0.0002 FIRE: 6 03:34:49 -9881.982262 0.0002 FIRE: 7 03:34:49 -9881.982262 0.0001 FIRE: 8 03:34:49 -9881.982262 0.0001 FIRE: 9 03:34:49 -9881.982262 0.0000 FIRE: 10 03:34:49 -9881.982262 0.0000 FIRE: 11 03:34:49 -9881.982262 0.0000 FIRE: 12 03:34:49 -9881.982262 0.0000 FIRE: 13 03:34:49 -9881.982262 0.0000 FIRE: 14 03:34:49 -9881.982262 0.0000 FIRE: 15 03:34:49 -9881.982262 0.0000 FIRE: 16 03:34:50 -9881.982262 0.0000 FIRE: 17 03:34:50 -9881.982262 0.0000 FIRE: 18 03:34:50 -9881.982262 0.0000 FIRE: 19 03:34:50 -9881.982262 0.0000 Optimization terminated successfully. Current function value: -127.992161 Iterations: 207 Function evaluations: 467 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -127.992160757 Vacancy Formation Energy (unrelaxed): 22.6310675211 Unrelaxed Cell Volume: 16003.2878033 Relaxed Cell Volume: 15418.6430282 Relaxation Volume: 584.644775075 Relaxed Cell Vector: [22.17384328136592, -11.086922462506863, 19.203111207738814, -2.5229629258236323e-06, 1.468166659244191e-06, 36.21042079465289] Unrelaxed Cell Vector: [22.06576743168, -11.03288371584, 19.109515149834188, 0.0, 0.0, 37.95251066424] Relaxed Cell: [[ 2.21738433e+01 0.00000000e+00 0.00000000e+00] [-1.10869225e+01 1.92031112e+01 0.00000000e+00] [-2.52296293e-06 1.46816666e-06 3.62104208e+01]] Unrelaxed Cell: [[ 22.06576743 0. 0. ] [-11.03288372 19.10951515 0. ] [ 0. 0. 37.95251066]] Supercell Size: 7 Unrelaxed Cell: [[ 25.74339534 0. 0. ] [-12.87169767 22.29443434 0. ] [ 0. 0. 44.27792911]] Unrelaxed Cell Vector: [25.74339533696, -12.87169766848, 22.294434341473217, 0.0, 0.0, 44.277929108280006] Unrelaxed Cell Energy: -15524.9123194 Energy of Unrelaxed Cell With Vacancy: -15524.9123194 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:34:59 -15479.650184 2.3784 FIRE: 1 03:34:59 -15479.881724 0.5719 FIRE: 2 03:35:00 -15479.873483 1.2809 FIRE: 3 03:35:00 -15479.915138 0.9519 FIRE: 4 03:35:00 -15479.960108 0.3780 FIRE: 5 03:35:00 -15479.970483 0.2906 FIRE: 6 03:35:00 -15479.971648 0.2712 FIRE: 7 03:35:00 -15479.973691 0.2341 FIRE: 8 03:35:00 -15479.976128 0.1837 FIRE: 9 03:35:00 -15479.978439 0.1673 FIRE: 10 03:35:00 -15479.980246 0.1482 FIRE: 11 03:35:00 -15479.981480 0.1279 FIRE: 12 03:35:00 -15479.982398 0.1356 FIRE: 13 03:35:00 -15479.983486 0.1529 FIRE: 14 03:35:00 -15479.985093 0.1461 FIRE: 15 03:35:00 -15479.987304 0.1162 FIRE: 16 03:35:00 -15479.989710 0.0626 FIRE: 17 03:35:00 -15479.991522 0.0487 FIRE: 18 03:35:00 -15479.992431 0.0925 FIRE: 19 03:35:00 -15479.993149 0.1147 FIRE: 20 03:35:00 -15479.994192 0.0794 FIRE: 21 03:35:00 -15479.994884 0.0427 FIRE: 22 03:35:00 -15479.994977 0.0418 FIRE: 23 03:35:00 -15479.995141 0.0399 FIRE: 24 03:35:00 -15479.995340 0.0371 FIRE: 25 03:35:00 -15479.995540 0.0334 FIRE: 26 03:35:00 -15479.995723 0.0289 FIRE: 27 03:35:00 -15479.995893 0.0270 FIRE: 28 03:35:00 -15479.996061 0.0278 FIRE: 29 03:35:00 -15479.996251 0.0235 FIRE: 30 03:35:00 -15479.996449 0.0157 FIRE: 31 03:35:00 -15479.996618 0.0098 FIRE: 32 03:35:00 -15479.996721 0.0145 FIRE: 33 03:35:00 -15479.996768 0.0173 FIRE: 34 03:35:00 -15479.996775 0.0163 FIRE: 35 03:35:00 -15479.996787 0.0143 FIRE: 36 03:35:00 -15479.996802 0.0118 FIRE: 37 03:35:00 -15479.996818 0.0090 FIRE: 38 03:35:00 -15479.996833 0.0084 FIRE: 39 03:35:00 -15479.996847 0.0080 FIRE: 40 03:35:00 -15479.996859 0.0073 FIRE: 41 03:35:00 -15479.996873 0.0076 FIRE: 42 03:35:00 -15479.996889 0.0078 FIRE: 43 03:35:00 -15479.996910 0.0067 FIRE: 44 03:35:00 -15479.996933 0.0043 FIRE: 45 03:35:00 -15479.996954 0.0041 FIRE: 46 03:35:00 -15479.996972 0.0051 FIRE: 47 03:35:00 -15479.996990 0.0058 FIRE: 48 03:35:00 -15479.997011 0.0054 FIRE: 49 03:35:00 -15479.997032 0.0053 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -216.482311 Iterations: 223 Function evaluations: 460 Current VFE: -216.482310639 Energy of Supercell: -15524.9123194 Unrelaxed Cell Volume: 25412.6283172 Current Relaxed Cell Volume: 24485.8560929 Current Relaxation Volume: 926.772224357 Current Cell: [[ 2.58694405e+01 0.00000000e+00 0.00000000e+00] [-1.29347202e+01 2.24035923e+01 0.00000000e+00] [ 1.15557497e-04 6.17742171e-05 4.22484320e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:35:15 -15718.763563 2.0653 FIRE: 1 03:35:15 -15718.946230 0.6870 FIRE: 2 03:35:15 -15718.987030 1.0519 FIRE: 3 03:35:15 -15719.010952 0.7383 FIRE: 4 03:35:15 -15719.036426 0.3629 FIRE: 5 03:35:15 -15719.043879 0.3185 FIRE: 6 03:35:15 -15719.044886 0.2926 FIRE: 7 03:35:15 -15719.046655 0.2440 FIRE: 8 03:35:15 -15719.048778 0.1797 FIRE: 9 03:35:15 -15719.050836 0.1148 FIRE: 10 03:35:15 -15719.052560 0.0962 FIRE: 11 03:35:15 -15719.053944 0.1170 FIRE: 12 03:35:15 -15719.055210 0.1530 FIRE: 13 03:35:15 -15719.056770 0.1692 FIRE: 14 03:35:15 -15719.058816 0.1528 FIRE: 15 03:35:15 -15719.061239 0.0992 FIRE: 16 03:35:15 -15719.063541 0.0687 FIRE: 17 03:35:15 -15719.065172 0.0755 FIRE: 18 03:35:15 -15719.066210 0.1194 FIRE: 19 03:35:15 -15719.067046 0.0940 FIRE: 20 03:35:15 -15719.067444 0.0767 FIRE: 21 03:35:15 -15719.067511 0.0717 FIRE: 22 03:35:15 -15719.067629 0.0622 FIRE: 23 03:35:15 -15719.067770 0.0492 FIRE: 24 03:35:15 -15719.067903 0.0341 FIRE: 25 03:35:15 -15719.068012 0.0237 FIRE: 26 03:35:15 -15719.068094 0.0283 FIRE: 27 03:35:15 -15719.068162 0.0301 FIRE: 28 03:35:15 -15719.068237 0.0291 FIRE: 29 03:35:15 -15719.068322 0.0252 FIRE: 30 03:35:15 -15719.068405 0.0196 FIRE: 31 03:35:15 -15719.068456 0.0144 FIRE: 32 03:35:15 -15719.068455 0.0141 FIRE: 33 03:35:15 -15719.068458 0.0133 FIRE: 34 03:35:15 -15719.068463 0.0118 FIRE: 35 03:35:15 -15719.068469 0.0098 FIRE: 36 03:35:15 -15719.068475 0.0076 FIRE: 37 03:35:15 -15719.068480 0.0056 FIRE: 38 03:35:15 -15719.068484 0.0056 FIRE: 39 03:35:15 -15719.068487 0.0075 FIRE: 40 03:35:15 -15719.068490 0.0086 FIRE: 41 03:35:15 -15719.068493 0.0087 FIRE: 42 03:35:15 -15719.068497 0.0074 FIRE: 43 03:35:15 -15719.068502 0.0048 FIRE: 44 03:35:15 -15719.068505 0.0022 FIRE: 45 03:35:15 -15719.068507 0.0039 FIRE: 46 03:35:15 -15719.068507 0.0036 FIRE: 47 03:35:15 -15719.068507 0.0032 FIRE: 48 03:35:15 -15719.068508 0.0025 FIRE: 49 03:35:16 -15719.068508 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -216.787671 Iterations: 202 Function evaluations: 418 Current VFE: -216.787670626 Energy of Supercell: -15524.9123194 Unrelaxed Cell Volume: 25412.6283172 Current Relaxed Cell Volume: 24485.0109332 Current Relaxation Volume: 927.617384032 Current Cell: [[ 2.58697500e+01 0.00000000e+00 0.00000000e+00] [-1.29348743e+01 2.24038615e+01 0.00000000e+00] [ 1.17290884e-04 6.25657862e-05 4.22459608e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:35:29 -15719.068923 0.0020 FIRE: 1 03:35:29 -15719.068924 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -216.787672 Iterations: 269 Function evaluations: 510 Current VFE: -216.787672354 Energy of Supercell: -15524.9123194 Unrelaxed Cell Volume: 25412.6283172 Current Relaxed Cell Volume: 24485.0103711 Current Relaxation Volume: 927.617946161 Current Cell: [[ 2.58697507e+01 0.00000000e+00 0.00000000e+00] [-1.29348758e+01 2.24038612e+01 0.00000000e+00] [ 2.02718595e-06 -8.56444214e-07 4.22459593e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:35:45 -15719.068924 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -216.787672 Iterations: 150 Function evaluations: 340 Step Time Energy fmax FIRE: 0 03:35:56 -15719.068924 0.0009 FIRE: 1 03:35:56 -15719.068925 0.0007 FIRE: 2 03:35:56 -15719.068926 0.0004 FIRE: 3 03:35:56 -15719.068927 0.0004 FIRE: 4 03:35:56 -15719.068928 0.0004 FIRE: 5 03:35:56 -15719.068929 0.0003 FIRE: 6 03:35:56 -15719.068929 0.0003 FIRE: 7 03:35:56 -15719.068929 0.0002 FIRE: 8 03:35:56 -15719.068929 0.0002 FIRE: 9 03:35:56 -15719.068929 0.0001 FIRE: 10 03:35:56 -15719.068929 0.0001 FIRE: 11 03:35:56 -15719.068929 0.0001 FIRE: 12 03:35:56 -15719.068929 0.0001 FIRE: 13 03:35:56 -15719.068929 0.0000 FIRE: 14 03:35:56 -15719.068929 0.0000 FIRE: 15 03:35:56 -15719.068929 0.0000 FIRE: 16 03:35:56 -15719.068929 0.0000 FIRE: 17 03:35:56 -15719.068929 0.0000 FIRE: 18 03:35:56 -15719.068929 0.0000 FIRE: 19 03:35:56 -15719.068929 0.0000 Optimization terminated successfully. Current function value: -216.787677 Iterations: 190 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -216.787676819 Vacancy Formation Energy (unrelaxed): 22.6310675211 Unrelaxed Cell Volume: 25412.6283172 Relaxed Cell Volume: 24485.0103711 Relaxation Volume: 927.617946161 Relaxed Cell Vector: [25.869750776618417, -12.934875388295938, 22.40386164824417, 2.07598624728835e-06, -8.683176648617723e-07, 42.24595857869742] Unrelaxed Cell Vector: [25.74339533696, -12.87169766848, 22.294434341473217, 0.0, 0.0, 44.277929108280006] Relaxed Cell: [[ 2.58697508e+01 0.00000000e+00 0.00000000e+00] [-1.29348754e+01 2.24038616e+01 0.00000000e+00] [ 2.07598625e-06 -8.68317665e-07 4.22459586e+01]] Unrelaxed Cell: [[ 25.74339534 0. 0. ] [-12.87169767 22.29443434 0. ] [ 0. 0. 44.27792911]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [22.63106752097974, 22.63106752108979, 22.631067521077057] Formation Energy By Size: [-64.3650439062576, -127.99216075657932, -216.78767681920726] Relaxation Volume By Size: [338.8844159975506, 584.6447750750376, 927.6179461610991] [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: [22.63106752 22.63106752] Fitting Results: (array([ 2.26310675e+01, -3.26528436e-08]), 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: [ -64.36504391 -127.99216076] Fitting Results: (array([ -215.39204654, 18878.37532922]), 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: [338.884416 584.64477508] Fitting Results: (array([ 922.2276859 , -72917.90873728]), 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: [22.63106752 22.63106752] Fitting Results: (array([2.26310675e+01, 7.42721451e-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: [-127.99216076 -216.78767682] Fitting Results: (array([ -367.80997185, 51800.64719723]), 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: [584.64477508 927.61794616] Fitting Results: (array([ 1510.94239462, -200080.28582224]), 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: [22.63106752 22.63106752 22.63106752] Fitting Results: (array([ 2.26310675e+01, -2.10189071e-08]), array([1.33552928e-21]), 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: [ -64.36504391 -127.99216076 -216.78767682] Fitting Results: (array([ -283.72063236, 28434.52540827]), array([901.06544713]), 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: [338.884416 584.64477508 927.61794616] Fitting Results: (array([ 1186.1470603 , -109828.56802302]), array([13442.9324956]), 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: [22.63106752 22.63106752 22.63106752] Fitting Results: (array([ 2.26310675e+01, 2.22393392e-07, -1.03767001e-06]), 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: [ -64.36504391 -127.99216076 -216.78767682] Fitting Results: (array([-5.27602958e+02, 2.28371897e+05, -8.52335788e+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: [338.884416 584.64477508 927.61794616] Fitting Results: (array([ 2.12814330e+03, -8.82087285e+05, 3.29214962e+06]), 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: [22.63106752 22.63106752 22.63106752] Fitting Results: (array([ 2.26310675e+01, 1.05489368e-07, -2.43256454e-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: [ -64.36504391 -127.99216076 -216.78767682] Fitting Results: (array([-4.83756269e+02, 1.32347648e+05, -1.99809362e+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: [338.884416 584.64477508 927.61794616] Fitting Results: (array([ 1.95878533e+03, -5.11193326e+05, 7.71764280e+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: [22.63106752 22.63106752 22.63106752] Fitting Results: (array([ 2.26310675e+01, 6.69051255e-08, -7.88289925e-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: [ -64.36504391 -127.99216076 -216.78767682] Fitting Results: (array([-4.55205571e+02, 1.00654787e+05, -6.47496517e+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: [338.884416 584.64477508 927.61794616] Fitting Results: (array([ 1.84850817e+03, -3.88779553e+05, 2.50095730e+07]), 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([22.63106752124096, 22.6310675210554]) list([22.63106752115778]) list([22.631067520860864]) list([22.63106752091424]) list([22.631067520949006])] Formation Energy Fits By Size: [list([-215.39204653998826, -367.809971854858]) list([-283.7206323563222]) list([-527.6029580720596]) list([-483.7562690200224]) list([-455.2055712326498])] Relaxation Volume Fits By Size: [list([922.2276858957613, 1510.942394622432]) list([1186.1470602965624]) list([2128.1432989326495]) list([1958.7853266300262]) list([1848.5081679748787])] [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" 22.6310675210554 "source-unit" "eV" "source-std-uncert-value" 4.465286114881833e-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" 3.67762790528 "source-unit" "angstrom" } "host-b" { "source-value" 3.6776279052799996 "source-unit" "angstrom" } "host-c" { "source-value" 6.32541844404 "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" [ "Y" ] } "reservoir-cohesive-potential-energy" { "source-value" 22.631067520989173 "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" 3.67762790528 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6776279052799996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.32541844404 "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" [ "Y" ] } } { "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" -367.809971854858 "source-unit" "eV" "source-std-uncert-value" 159.7929862172016 } "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" 3.67762790528 "source-unit" "angstrom" } "host-b" { "source-value" 3.6776279052799996 "source-unit" "angstrom" } "host-c" { "source-value" 6.32541844404 "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" [ "Y" ] } "reservoir-cohesive-potential-energy" { "source-value" 22.631067520989173 "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" 3.67762790528 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6776279052799996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.32541844404 "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" [ "Y" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1510.942394622432 "source-unit" "angstrom^3" "source-std-uncert-value" 617.2009043102491 } "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" 3.67762790528 "source-unit" "angstrom" } "host-b" { "source-value" 3.6776279052799996 "source-unit" "angstrom" } "host-c" { "source-value" 6.32541844404 "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" [ "Y" ] } } ]