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: Rb bcc Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Rb__MO_754498969542_001 [5.79138569534] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[28.95692848 0. 0. ] [ 0. 28.95692848 0. ] [ 0. 0. 28.95692848]] Unrelaxed Cell Vector: [28.9569284767, 0.0, 28.9569284767, 0.0, 0.0, 28.9569284767] Unrelaxed Cell Energy: -195.423620886 Energy of Unrelaxed Cell With Vacancy: -195.423620886 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:58 -193.860232 0.1602 FIRE: 1 22:01:58 -193.862549 0.1595 FIRE: 2 22:01:58 -193.867135 0.1581 FIRE: 3 22:01:58 -193.873891 0.1559 FIRE: 4 22:01:58 -193.882676 0.1530 FIRE: 5 22:01:58 -193.893306 0.1495 FIRE: 6 22:01:58 -193.905559 0.1453 FIRE: 7 22:01:58 -193.919185 0.1404 FIRE: 8 22:01:58 -193.935524 0.1344 FIRE: 9 22:01:58 -193.954658 0.1269 FIRE: 10 22:01:58 -193.976462 0.1177 FIRE: 11 22:01:58 -194.000515 0.1065 FIRE: 12 22:01:58 -194.026006 0.0933 FIRE: 13 22:01:58 -194.051706 0.0778 FIRE: 14 22:01:58 -194.076062 0.0600 FIRE: 15 22:01:58 -194.097543 0.0405 FIRE: 16 22:01:58 -194.115301 0.0511 FIRE: 17 22:01:58 -194.129903 0.0618 FIRE: 18 22:01:58 -194.143045 0.0672 FIRE: 19 22:01:58 -194.156557 0.0654 FIRE: 20 22:01:59 -194.170890 0.0559 FIRE: 21 22:01:59 -194.185626 0.0399 FIRE: 22 22:01:59 -194.198886 0.0323 FIRE: 23 22:01:59 -194.209077 0.0235 FIRE: 24 22:01:59 -194.215948 0.0215 FIRE: 25 22:01:59 -194.220315 0.0293 FIRE: 26 22:01:59 -194.221846 0.0278 FIRE: 27 22:01:59 -194.224667 0.0249 FIRE: 28 22:01:59 -194.228347 0.0208 FIRE: 29 22:01:59 -194.232355 0.0157 FIRE: 30 22:01:59 -194.236165 0.0100 FIRE: 31 22:01:59 -194.239371 0.0090 FIRE: 32 22:01:59 -194.241772 0.0094 FIRE: 33 22:01:59 -194.243515 0.0088 FIRE: 34 22:01:59 -194.244589 0.0088 FIRE: 35 22:01:59 -194.245088 0.0098 FIRE: 36 22:01:59 -194.245168 0.0095 FIRE: 37 22:01:59 -194.245321 0.0091 FIRE: 38 22:01:59 -194.245534 0.0084 FIRE: 39 22:01:59 -194.245791 0.0075 FIRE: 40 22:01:59 -194.246071 0.0065 FIRE: 41 22:01:59 -194.246353 0.0053 FIRE: 42 22:01:59 -194.246619 0.0042 FIRE: 43 22:01:59 -194.246876 0.0036 FIRE: 44 22:01:59 -194.247101 0.0029 FIRE: 45 22:01:59 -194.247279 0.0033 FIRE: 46 22:01:59 -194.247415 0.0037 FIRE: 47 22:01:59 -194.247535 0.0038 FIRE: 48 22:01:59 -194.247677 0.0034 FIRE: 49 22:01:59 -194.247870 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.393321 Iterations: 190 Function evaluations: 412 Current VFE: 0.393320516433 Energy of Supercell: -195.423620886 Unrelaxed Cell Volume: 24280.4918654 Current Relaxed Cell Volume: 24237.0338762 Current Relaxation Volume: 43.4579891505 Current Cell: [[ 2.89396421e+01 0.00000000e+00 0.00000000e+00] [-3.22140835e-05 2.89396416e+01 0.00000000e+00] [ 4.83173707e-05 1.16803698e-04 2.89396427e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:20 -194.248606 0.0026 FIRE: 1 22:02:20 -194.248609 0.0026 FIRE: 2 22:02:20 -194.248616 0.0025 FIRE: 3 22:02:20 -194.248626 0.0025 FIRE: 4 22:02:20 -194.248639 0.0025 FIRE: 5 22:02:20 -194.248654 0.0024 FIRE: 6 22:02:20 -194.248672 0.0023 FIRE: 7 22:02:20 -194.248693 0.0023 FIRE: 8 22:02:20 -194.248717 0.0022 FIRE: 9 22:02:20 -194.248746 0.0021 FIRE: 10 22:02:20 -194.248779 0.0019 FIRE: 11 22:02:20 -194.248816 0.0018 FIRE: 12 22:02:20 -194.248857 0.0016 FIRE: 13 22:02:20 -194.248899 0.0013 FIRE: 14 22:02:20 -194.248941 0.0011 FIRE: 15 22:02:20 -194.248981 0.0011 FIRE: 16 22:02:20 -194.249017 0.0012 FIRE: 17 22:02:20 -194.249050 0.0013 FIRE: 18 22:02:20 -194.249082 0.0014 FIRE: 19 22:02:20 -194.249115 0.0013 FIRE: 20 22:02:20 -194.249153 0.0012 FIRE: 21 22:02:20 -194.249196 0.0010 FIRE: 22 22:02:20 -194.249240 0.0010 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.392687 Iterations: 279 Function evaluations: 530 Current VFE: 0.392686601195 Energy of Supercell: -195.423620886 Unrelaxed Cell Volume: 24280.4918654 Current Relaxed Cell Volume: 24237.0768688 Current Relaxation Volume: 43.4149966357 Current Cell: [[ 2.89396604e+01 0.00000000e+00 0.00000000e+00] [-4.82755648e-05 2.89396650e+01 0.00000000e+00] [ 8.28587583e-06 8.40527800e-06 2.89396524e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:48 -194.249240 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.392687 Iterations: 164 Function evaluations: 365 Step Time Energy fmax FIRE: 0 22:03:05 -194.249240 0.0010 FIRE: 1 22:03:06 -194.249240 0.0010 FIRE: 2 22:03:06 -194.249241 0.0010 FIRE: 3 22:03:06 -194.249242 0.0010 FIRE: 4 22:03:06 -194.249243 0.0010 FIRE: 5 22:03:06 -194.249245 0.0009 FIRE: 6 22:03:06 -194.249247 0.0009 FIRE: 7 22:03:06 -194.249250 0.0009 FIRE: 8 22:03:06 -194.249252 0.0009 FIRE: 9 22:03:06 -194.249256 0.0008 FIRE: 10 22:03:06 -194.249260 0.0008 FIRE: 11 22:03:06 -194.249265 0.0007 FIRE: 12 22:03:06 -194.249270 0.0007 FIRE: 13 22:03:06 -194.249275 0.0006 FIRE: 14 22:03:06 -194.249281 0.0005 FIRE: 15 22:03:06 -194.249287 0.0005 FIRE: 16 22:03:06 -194.249292 0.0004 FIRE: 17 22:03:06 -194.249297 0.0003 FIRE: 18 22:03:06 -194.249301 0.0003 FIRE: 19 22:03:06 -194.249304 0.0003 Optimization terminated successfully. Current function value: 0.392620 Iterations: 191 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.392619878947 Vacancy Formation Energy (unrelaxed): 0.781694483545 Unrelaxed Cell Volume: 24280.4918654 Relaxed Cell Volume: 24237.0768688 Relaxation Volume: 43.4149966357 Relaxed Cell Vector: [28.939610852225385, -4.689357992466537e-05, 28.939614147542628, 8.543306194080171e-06, 8.568200794567737e-06, 28.939616118179032] Unrelaxed Cell Vector: [28.9569284767, 0.0, 28.9569284767, 0.0, 0.0, 28.9569284767] Relaxed Cell: [[ 2.89396109e+01 0.00000000e+00 0.00000000e+00] [-4.68935799e-05 2.89396141e+01 0.00000000e+00] [ 8.54330619e-06 8.56820079e-06 2.89396161e+01]] Unrelaxed Cell: [[28.95692848 0. 0. ] [ 0. 28.95692848 0. ] [ 0. 0. 28.95692848]] Supercell Size: 6 Unrelaxed Cell: [[34.74831417 0. 0. ] [ 0. 34.74831417 0. ] [ 0. 0. 34.74831417]] Unrelaxed Cell Vector: [34.74831417204, 0.0, 34.74831417204, 0.0, 0.0, 34.74831417204] Unrelaxed Cell Energy: -337.692016891 Energy of Unrelaxed Cell With Vacancy: -337.692016891 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:29 -336.128628 0.1602 FIRE: 1 22:03:29 -336.130946 0.1595 FIRE: 2 22:03:29 -336.135534 0.1581 FIRE: 3 22:03:29 -336.142294 0.1559 FIRE: 4 22:03:29 -336.151084 0.1530 FIRE: 5 22:03:29 -336.161720 0.1495 FIRE: 6 22:03:29 -336.173981 0.1453 FIRE: 7 22:03:29 -336.187616 0.1405 FIRE: 8 22:03:29 -336.203967 0.1344 FIRE: 9 22:03:29 -336.223117 0.1269 FIRE: 10 22:03:29 -336.244942 0.1177 FIRE: 11 22:03:29 -336.269019 0.1066 FIRE: 12 22:03:29 -336.294539 0.0933 FIRE: 13 22:03:29 -336.320270 0.0778 FIRE: 14 22:03:29 -336.344652 0.0601 FIRE: 15 22:03:29 -336.366144 0.0405 FIRE: 16 22:03:29 -336.383876 0.0512 FIRE: 17 22:03:29 -336.398397 0.0619 FIRE: 18 22:03:29 -336.411390 0.0674 FIRE: 19 22:03:29 -336.424704 0.0656 FIRE: 20 22:03:29 -336.438839 0.0561 FIRE: 21 22:03:30 -336.453392 0.0400 FIRE: 22 22:03:30 -336.466502 0.0327 FIRE: 23 22:03:30 -336.476640 0.0240 FIRE: 24 22:03:30 -336.483413 0.0211 FIRE: 25 22:03:30 -336.487521 0.0296 FIRE: 26 22:03:30 -336.489039 0.0281 FIRE: 27 22:03:30 -336.491847 0.0252 FIRE: 28 22:03:30 -336.495531 0.0211 FIRE: 29 22:03:30 -336.499582 0.0160 FIRE: 30 22:03:30 -336.503503 0.0103 FIRE: 31 22:03:30 -336.506908 0.0091 FIRE: 32 22:03:30 -336.509605 0.0095 FIRE: 33 22:03:30 -336.511774 0.0089 FIRE: 34 22:03:30 -336.513382 0.0088 FIRE: 35 22:03:30 -336.514478 0.0099 FIRE: 36 22:03:30 -336.515082 0.0088 FIRE: 37 22:03:30 -336.515176 0.0086 FIRE: 38 22:03:30 -336.515357 0.0082 FIRE: 39 22:03:30 -336.515614 0.0076 FIRE: 40 22:03:30 -336.515928 0.0069 FIRE: 41 22:03:30 -336.516279 0.0060 FIRE: 42 22:03:30 -336.516646 0.0052 FIRE: 43 22:03:30 -336.517009 0.0047 FIRE: 44 22:03:30 -336.517387 0.0041 FIRE: 45 22:03:30 -336.517762 0.0044 FIRE: 46 22:03:30 -336.518116 0.0043 FIRE: 47 22:03:30 -336.518440 0.0039 FIRE: 48 22:03:30 -336.518740 0.0030 FIRE: 49 22:03:31 -336.519029 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: 0.390706 Iterations: 175 Function evaluations: 398 Current VFE: 0.390706254793 Energy of Supercell: -337.692016891 Unrelaxed Cell Volume: 41956.6899434 Current Relaxed Cell Volume: 41913.1468211 Current Relaxation Volume: 43.5431223025 Current Cell: [[ 3.47362869e+01 0.00000000e+00 0.00000000e+00] [ 9.05089686e-05 3.47362888e+01 0.00000000e+00] [ 9.82656485e-05 -4.34090041e-05 3.47362921e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:09 -336.519616 0.0026 FIRE: 1 22:04:09 -336.519620 0.0026 FIRE: 2 22:04:09 -336.519629 0.0026 FIRE: 3 22:04:09 -336.519641 0.0026 FIRE: 4 22:04:09 -336.519657 0.0026 FIRE: 5 22:04:09 -336.519678 0.0025 FIRE: 6 22:04:09 -336.519701 0.0025 FIRE: 7 22:04:09 -336.519728 0.0025 FIRE: 8 22:04:09 -336.519761 0.0024 FIRE: 9 22:04:09 -336.519801 0.0024 FIRE: 10 22:04:09 -336.519849 0.0023 FIRE: 11 22:04:09 -336.519905 0.0023 FIRE: 12 22:04:09 -336.519970 0.0022 FIRE: 13 22:04:09 -336.520044 0.0021 FIRE: 14 22:04:09 -336.520125 0.0019 FIRE: 15 22:04:09 -336.520213 0.0018 FIRE: 16 22:04:09 -336.520305 0.0016 FIRE: 17 22:04:09 -336.520401 0.0016 FIRE: 18 22:04:09 -336.520500 0.0017 FIRE: 19 22:04:10 -336.520603 0.0017 FIRE: 20 22:04:10 -336.520714 0.0016 FIRE: 21 22:04:10 -336.520833 0.0014 FIRE: 22 22:04:10 -336.520963 0.0013 FIRE: 23 22:04:10 -336.521096 0.0013 FIRE: 24 22:04:10 -336.521217 0.0011 FIRE: 25 22:04:10 -336.521305 0.0005 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.389018 Iterations: 205 Function evaluations: 428 Current VFE: 0.389017549219 Energy of Supercell: -337.692016891 Unrelaxed Cell Volume: 41956.6899434 Current Relaxed Cell Volume: 41912.9890685 Current Relaxation Volume: 43.7008748561 Current Cell: [[ 3.47362460e+01 0.00000000e+00 0.00000000e+00] [ 4.05001476e-05 3.47362466e+01 0.00000000e+00] [ 4.82420731e-06 -7.53524382e-05 3.47362445e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:51 -336.521305 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.389018 Iterations: 227 Function evaluations: 447 Step Time Energy fmax FIRE: 0 22:05:31 -336.521305 0.0005 FIRE: 1 22:05:31 -336.521305 0.0005 FIRE: 2 22:05:31 -336.521305 0.0005 FIRE: 3 22:05:31 -336.521306 0.0005 FIRE: 4 22:05:31 -336.521306 0.0005 FIRE: 5 22:05:31 -336.521307 0.0005 FIRE: 6 22:05:31 -336.521307 0.0005 FIRE: 7 22:05:31 -336.521308 0.0005 FIRE: 8 22:05:31 -336.521309 0.0004 FIRE: 9 22:05:31 -336.521310 0.0004 FIRE: 10 22:05:31 -336.521311 0.0004 FIRE: 11 22:05:31 -336.521313 0.0003 FIRE: 12 22:05:31 -336.521315 0.0003 FIRE: 13 22:05:32 -336.521316 0.0003 FIRE: 14 22:05:32 -336.521318 0.0003 FIRE: 15 22:05:32 -336.521320 0.0003 FIRE: 16 22:05:32 -336.521322 0.0003 FIRE: 17 22:05:32 -336.521324 0.0002 FIRE: 18 22:05:32 -336.521326 0.0002 FIRE: 19 22:05:32 -336.521328 0.0002 Optimization terminated successfully. Current function value: 0.388992 Iterations: 294 Function evaluations: 604 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.388991650024 Vacancy Formation Energy (unrelaxed): 0.781694483542 Unrelaxed Cell Volume: 41956.6899434 Relaxed Cell Volume: 41912.9890685 Relaxation Volume: 43.7008748561 Relaxed Cell Vector: [34.736237974171964, 4.950884933766508e-06, 34.73623221101171, 9.089608449815576e-06, -1.9803537825792265e-06, 34.73623278084566] Unrelaxed Cell Vector: [34.74831417204, 0.0, 34.74831417204, 0.0, 0.0, 34.74831417204] Relaxed Cell: [[ 3.47362380e+01 0.00000000e+00 0.00000000e+00] [ 4.95088493e-06 3.47362322e+01 0.00000000e+00] [ 9.08960845e-06 -1.98035378e-06 3.47362328e+01]] Unrelaxed Cell: [[34.74831417 0. 0. ] [ 0. 34.74831417 0. ] [ 0. 0. 34.74831417]] Supercell Size: 7 Unrelaxed Cell: [[40.53969987 0. 0. ] [ 0. 40.53969987 0. ] [ 0. 0. 40.53969987]] Unrelaxed Cell Vector: [40.53969986738, 0.0, 40.53969986738, 0.0, 0.0, 40.53969986738] Unrelaxed Cell Energy: -536.242415711 Energy of Unrelaxed Cell With Vacancy: -536.242415711 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:06:21 -534.679027 0.1602 FIRE: 1 22:06:21 -534.681345 0.1595 FIRE: 2 22:06:21 -534.685933 0.1581 FIRE: 3 22:06:21 -534.692693 0.1559 FIRE: 4 22:06:22 -534.701484 0.1530 FIRE: 5 22:06:22 -534.712119 0.1495 FIRE: 6 22:06:22 -534.724381 0.1453 FIRE: 7 22:06:22 -534.738017 0.1405 FIRE: 8 22:06:22 -534.754369 0.1344 FIRE: 9 22:06:22 -534.773520 0.1269 FIRE: 10 22:06:22 -534.795348 0.1177 FIRE: 11 22:06:22 -534.819428 0.1066 FIRE: 12 22:06:22 -534.844955 0.0933 FIRE: 13 22:06:22 -534.870696 0.0778 FIRE: 14 22:06:22 -534.895093 0.0601 FIRE: 15 22:06:22 -534.916608 0.0405 FIRE: 16 22:06:22 -534.934371 0.0512 FIRE: 17 22:06:22 -534.948930 0.0619 FIRE: 18 22:06:22 -534.961955 0.0674 FIRE: 19 22:06:22 -534.975274 0.0656 FIRE: 20 22:06:23 -534.989373 0.0561 FIRE: 21 22:06:23 -535.003840 0.0401 FIRE: 22 22:06:23 -535.016849 0.0326 FIRE: 23 22:06:23 -535.026840 0.0239 FIRE: 24 22:06:23 -535.033504 0.0213 FIRE: 25 22:06:23 -535.037603 0.0296 FIRE: 26 22:06:23 -535.039139 0.0281 FIRE: 27 22:06:23 -535.041976 0.0252 FIRE: 28 22:06:23 -535.045694 0.0210 FIRE: 29 22:06:23 -535.049777 0.0159 FIRE: 30 22:06:23 -535.053714 0.0103 FIRE: 31 22:06:23 -535.057117 0.0091 FIRE: 32 22:06:23 -535.059790 0.0096 FIRE: 33 22:06:23 -535.061920 0.0089 FIRE: 34 22:06:23 -535.063498 0.0088 FIRE: 35 22:06:23 -535.064612 0.0099 FIRE: 36 22:06:23 -535.065376 0.0088 FIRE: 37 22:06:24 -535.065792 0.0073 FIRE: 38 22:06:24 -535.065921 0.0072 FIRE: 39 22:06:24 -535.066170 0.0070 FIRE: 40 22:06:24 -535.066522 0.0068 FIRE: 41 22:06:24 -535.066954 0.0065 FIRE: 42 22:06:24 -535.067437 0.0061 FIRE: 43 22:06:24 -535.067942 0.0056 FIRE: 44 22:06:24 -535.068441 0.0051 FIRE: 45 22:06:24 -535.068956 0.0044 FIRE: 46 22:06:24 -535.069450 0.0036 FIRE: 47 22:06:24 -535.069898 0.0032 FIRE: 48 22:06:24 -535.070281 0.0024 FIRE: 49 22:06:24 -535.070588 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.389687 Iterations: 176 Function evaluations: 389 Current VFE: 0.389686965999 Energy of Supercell: -536.242415711 Unrelaxed Cell Volume: 66625.6696786 Current Relaxed Cell Volume: 66582.0575781 Current Relaxation Volume: 43.6121005211 Current Cell: [[ 4.05308546e+01 0.00000000e+00 0.00000000e+00] [ 6.80685429e-05 4.05308534e+01 0.00000000e+00] [ 1.05688031e-04 -2.45076802e-05 4.05308491e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:07:19 -535.071034 0.0030 FIRE: 1 22:07:19 -535.071039 0.0030 FIRE: 2 22:07:19 -535.071048 0.0030 FIRE: 3 22:07:19 -535.071062 0.0030 FIRE: 4 22:07:19 -535.071081 0.0030 FIRE: 5 22:07:19 -535.071103 0.0029 FIRE: 6 22:07:20 -535.071130 0.0029 FIRE: 7 22:07:20 -535.071160 0.0029 FIRE: 8 22:07:20 -535.071198 0.0028 FIRE: 9 22:07:20 -535.071243 0.0028 FIRE: 10 22:07:20 -535.071298 0.0027 FIRE: 11 22:07:20 -535.071363 0.0026 FIRE: 12 22:07:20 -535.071439 0.0025 FIRE: 13 22:07:20 -535.071525 0.0024 FIRE: 14 22:07:20 -535.071622 0.0022 FIRE: 15 22:07:20 -535.071727 0.0021 FIRE: 16 22:07:20 -535.071841 0.0019 FIRE: 17 22:07:20 -535.071960 0.0016 FIRE: 18 22:07:20 -535.072086 0.0016 FIRE: 19 22:07:20 -535.072220 0.0016 FIRE: 20 22:07:20 -535.072367 0.0016 FIRE: 21 22:07:20 -535.072530 0.0016 FIRE: 22 22:07:20 -535.072713 0.0015 FIRE: 23 22:07:20 -535.072911 0.0015 FIRE: 24 22:07:20 -535.073109 0.0012 FIRE: 25 22:07:21 -535.073278 0.0006 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.387443 Iterations: 199 Function evaluations: 419 Current VFE: 0.387443313858 Energy of Supercell: -536.242415711 Unrelaxed Cell Volume: 66625.6696786 Current Relaxed Cell Volume: 66581.9095586 Current Relaxation Volume: 43.7601200431 Current Cell: [[ 4.05308207e+01 0.00000000e+00 0.00000000e+00] [ 7.54223633e-05 4.05308250e+01 0.00000000e+00] [ 1.41126393e-05 -3.48760768e-05 4.05308214e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:08:14 -535.073278 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.387443 Iterations: 229 Function evaluations: 459 Step Time Energy fmax FIRE: 0 22:09:20 -535.073278 0.0006 FIRE: 1 22:09:20 -535.073278 0.0006 FIRE: 2 22:09:20 -535.073279 0.0006 FIRE: 3 22:09:20 -535.073279 0.0006 FIRE: 4 22:09:20 -535.073280 0.0006 FIRE: 5 22:09:20 -535.073282 0.0006 FIRE: 6 22:09:20 -535.073283 0.0005 FIRE: 7 22:09:20 -535.073285 0.0005 FIRE: 8 22:09:20 -535.073287 0.0005 FIRE: 9 22:09:20 -535.073289 0.0005 FIRE: 10 22:09:20 -535.073292 0.0005 FIRE: 11 22:09:20 -535.073296 0.0005 FIRE: 12 22:09:20 -535.073300 0.0005 FIRE: 13 22:09:20 -535.073305 0.0005 FIRE: 14 22:09:20 -535.073311 0.0005 FIRE: 15 22:09:20 -535.073318 0.0005 FIRE: 16 22:09:21 -535.073326 0.0005 FIRE: 17 22:09:21 -535.073335 0.0004 FIRE: 18 22:09:21 -535.073346 0.0004 FIRE: 19 22:09:21 -535.073357 0.0004 Optimization terminated successfully. Current function value: 0.387351 Iterations: 221 Function evaluations: 503 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.387351496462 Vacancy Formation Energy (unrelaxed): 0.781694483541 Unrelaxed Cell Volume: 66625.6696786 Relaxed Cell Volume: 66581.9095586 Relaxation Volume: 43.7601200431 Relaxed Cell Vector: [40.530818203421774, 7.762650640440628e-06, 40.53081357329194, 1.989083431126049e-05, -4.30857371092686e-05, 40.53080664331235] Unrelaxed Cell Vector: [40.53969986738, 0.0, 40.53969986738, 0.0, 0.0, 40.53969986738] Relaxed Cell: [[ 4.05308182e+01 0.00000000e+00 0.00000000e+00] [ 7.76265064e-06 4.05308136e+01 0.00000000e+00] [ 1.98908343e-05 -4.30857371e-05 4.05308066e+01]] Unrelaxed Cell: [[40.53969987 0. 0. ] [ 0. 40.53969987 0. ] [ 0. 0. 40.53969987]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.7816944835453512, 0.7816944835415711, 0.7816944835406048] Formation Energy By Size: [0.39261987894732897, 0.3889916500240247, 0.3873514964615197] Relaxation Volume By Size: [43.41499663570721, 43.70087485606928, 43.760120043109055] [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: [0.78169448 0.78169448] Fitting Results: (array([7.81694484e-01, 1.12158433e-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: [0.39261988 0.38899165] Fitting Results: (array([0.38400782, 1.07650748]), 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: [43.41499664 43.70087486] Fitting Results: (array([ 44.09356472, -84.82101044]), 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: [0.78169448 0.78169448] Fitting Results: (array([7.81694484e-01, 5.63672530e-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: [0.38899165 0.3873515 ] Fitting Results: (array([0.38456194, 0.95681651]), 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: [43.70087486 43.76012004] Fitting Results: (array([ 43.86088351, -34.56186943]), 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: [0.78169448 0.78169448 0.78169448] Fitting Results: (array([7.81694484e-01, 9.59676300e-10]), array([2.58731685e-25]), 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: [0.39261988 0.38899165 0.3873515 ] Fitting Results: (array([0.38425623, 1.0417655 ]), array([1.19096641e-08]), 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: [43.41499664 43.70087486 43.76012004] Fitting Results: (array([ 43.9892543, -70.2325915]), array([0.00209994]), 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: [0.78169448 0.78169448 0.78169448] Fitting Results: (array([ 7.81694484e-01, -2.42830200e-09, 1.44429985e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.39261988 0.38899165 0.3873515 ] Fitting Results: (array([0.38514288, 0.31488074, 3.09871984]), 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: [43.41499664 43.70087486 43.76012004] Fitting Results: (array([ 43.61694353, 234.99180463, -1301.17583476]), 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: [0.78169448 0.78169448 0.78169448] Fitting Results: (array([ 7.81694484e-01, -8.01152108e-10, 3.38580915e-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: [0.39261988 0.38899165 0.3873515 ] Fitting Results: (array([0.38498347, 0.66398288, 7.2641938 ]), 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: [43.41499664 43.70087486 43.76012004] Fitting Results: (array([ 43.68387989, 88.40118381, -3050.28976748]), 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: [0.78169448 0.78169448 0.78169448] Fitting Results: (array([ 7.81694484e-01, -2.64110315e-10, 1.09719565e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.39261988 0.38899165 0.3873515 ] Fitting Results: (array([ 0.38487968, 0.77920424, 23.54013914]), 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: [43.41499664 43.70087486 43.76012004] Fitting Results: (array([ 43.72746539, 40.01886193, -9884.68197591]), 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([0.7816944835363788, 0.7816944835389614]) list([0.7816944835375366]) list([0.7816944835416689]) list([0.781694483540926]) list([0.7816944835404425])] Formation Energy Fits By Size: [list([0.38400781908541987, 0.384561943945763]) list([0.3842562319147818]) list([0.38514288129934865]) list([0.3849834739304498]) list([0.3848796760904555])] Relaxation Volume Fits By Size: [list([44.09356471920398, 43.860883510830256]) list([43.989254298488255]) list([43.61694353430941]) list([43.68387989084844]) list([43.72746538676275])] [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" 0.7816944835389614 "source-unit" "eV" "source-std-uncert-value" 9.181739653740809e-05 } "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" [ "bcc" ] } "host-a" { "source-value" 5.79138569534 "source-unit" "angstrom" } "host-b" { "source-value" 5.79138569534 "source-unit" "angstrom" } "host-c" { "source-value" 5.79138569534 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7816944835437233 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.79138569534 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.79138569534 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.79138569534 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Rb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.384561943945763 "source-unit" "eV" "source-std-uncert-value" 0.000588148487287031 } "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" [ "bcc" ] } "host-a" { "source-value" 5.79138569534 "source-unit" "angstrom" } "host-b" { "source-value" 5.79138569534 "source-unit" "angstrom" } "host-c" { "source-value" 5.79138569534 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7816944835437233 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.79138569534 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.79138569534 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.79138569534 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Rb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 43.860883510830256 "source-unit" "angstrom^3" "source-std-uncert-value" 0.24843693323723115 } "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" [ "bcc" ] } "host-a" { "source-value" 5.79138569534 "source-unit" "angstrom" } "host-b" { "source-value" 5.79138569534 "source-unit" "angstrom" } "host-c" { "source-value" 5.79138569534 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rb" ] } } ]