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: Na bcc Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Na__MO_587469264453_001 [4.30042004585] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[21.50210023 0. 0. ] [ 0. 21.50210023 0. ] [ 0. 0. 21.50210023]] Unrelaxed Cell Vector: [21.50210022925, 0.0, 21.50210022925, 0.0, 0.0, 21.50210022925] Unrelaxed Cell Energy: -282.803809069 Energy of Unrelaxed Cell With Vacancy: -282.803809069 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:17 -280.541387 0.3071 FIRE: 1 22:00:17 -280.549825 0.3035 FIRE: 2 22:00:17 -280.566240 0.2964 FIRE: 3 22:00:17 -280.589741 0.2858 FIRE: 4 22:00:17 -280.619071 0.2720 FIRE: 5 22:00:17 -280.652692 0.2551 FIRE: 6 22:00:17 -280.688899 0.2354 FIRE: 7 22:00:17 -280.725942 0.2133 FIRE: 8 22:00:18 -280.765879 0.1864 FIRE: 9 22:00:18 -280.806516 0.1544 FIRE: 10 22:00:18 -280.845039 0.1176 FIRE: 11 22:00:18 -280.878708 0.0770 FIRE: 12 22:00:18 -280.906172 0.1030 FIRE: 13 22:00:18 -280.928597 0.1237 FIRE: 14 22:00:18 -280.949278 0.1316 FIRE: 15 22:00:18 -280.971515 0.1225 FIRE: 16 22:00:18 -280.995946 0.0942 FIRE: 17 22:00:18 -281.019099 0.0722 FIRE: 18 22:00:18 -281.035303 0.0558 FIRE: 19 22:00:18 -281.043287 0.0483 FIRE: 20 22:00:18 -281.045831 0.0459 FIRE: 21 22:00:18 -281.050593 0.0418 FIRE: 22 22:00:18 -281.056977 0.0371 FIRE: 23 22:00:18 -281.064219 0.0314 FIRE: 24 22:00:18 -281.071516 0.0272 FIRE: 25 22:00:18 -281.078159 0.0246 FIRE: 26 22:00:18 -281.083649 0.0211 FIRE: 27 22:00:19 -281.088112 0.0159 FIRE: 28 22:00:19 -281.091164 0.0141 FIRE: 29 22:00:19 -281.092708 0.0165 FIRE: 30 22:00:19 -281.092896 0.0150 FIRE: 31 22:00:19 -281.093040 0.0147 FIRE: 32 22:00:19 -281.093319 0.0140 FIRE: 33 22:00:19 -281.093715 0.0131 FIRE: 34 22:00:19 -281.094201 0.0118 FIRE: 35 22:00:19 -281.094746 0.0110 FIRE: 36 22:00:19 -281.095319 0.0108 FIRE: 37 22:00:19 -281.095886 0.0104 FIRE: 38 22:00:19 -281.096474 0.0099 FIRE: 39 22:00:19 -281.097043 0.0091 FIRE: 40 22:00:19 -281.097549 0.0078 FIRE: 41 22:00:19 -281.097964 0.0061 FIRE: 42 22:00:20 -281.098289 0.0050 FIRE: 43 22:00:20 -281.098563 0.0060 FIRE: 44 22:00:20 -281.098839 0.0064 FIRE: 45 22:00:20 -281.099168 0.0060 FIRE: 46 22:00:20 -281.099568 0.0067 FIRE: 47 22:00:20 -281.100020 0.0074 FIRE: 48 22:00:20 -281.100441 0.0060 FIRE: 49 22:00:20 -281.100676 0.0024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.570761 Iterations: 191 Function evaluations: 424 Current VFE: 0.570760977635 Energy of Supercell: -282.803809069 Unrelaxed Cell Volume: 9941.28777743 Current Relaxed Cell Volume: 9915.7606969 Current Relaxation Volume: 25.5270805295 Current Cell: [[2.14836809e+01 0.00000000e+00 0.00000000e+00] [5.48997886e-05 2.14836773e+01 0.00000000e+00] [9.39811614e-05 2.10118058e-06 2.14836824e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:27 -281.101833 0.0025 FIRE: 1 22:01:27 -281.101838 0.0025 FIRE: 2 22:01:27 -281.101848 0.0024 FIRE: 3 22:01:27 -281.101862 0.0023 FIRE: 4 22:01:27 -281.101880 0.0021 FIRE: 5 22:01:27 -281.101900 0.0020 FIRE: 6 22:01:27 -281.101922 0.0018 FIRE: 7 22:01:27 -281.101945 0.0016 FIRE: 8 22:01:27 -281.101969 0.0014 FIRE: 9 22:01:27 -281.101993 0.0012 FIRE: 10 22:01:28 -281.102016 0.0009 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.570578 Iterations: 212 Function evaluations: 437 Current VFE: 0.5705780695 Energy of Supercell: -282.803809069 Unrelaxed Cell Volume: 9941.28777743 Current Relaxed Cell Volume: 9915.72449112 Current Relaxation Volume: 25.5632863046 Current Cell: [[ 2.14836518e+01 0.00000000e+00 0.00000000e+00] [ 4.15471367e-05 2.14836551e+01 0.00000000e+00] [-5.66860076e-06 3.43587175e-06 2.14836553e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:38 -281.102016 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.570578 Iterations: 165 Function evaluations: 365 Step Time Energy fmax FIRE: 0 22:03:36 -281.102016 0.0009 FIRE: 1 22:03:36 -281.102016 0.0008 FIRE: 2 22:03:36 -281.102018 0.0008 FIRE: 3 22:03:36 -281.102020 0.0008 FIRE: 4 22:03:36 -281.102022 0.0008 FIRE: 5 22:03:36 -281.102026 0.0008 FIRE: 6 22:03:36 -281.102029 0.0007 FIRE: 7 22:03:36 -281.102033 0.0007 FIRE: 8 22:03:36 -281.102037 0.0007 FIRE: 9 22:03:36 -281.102042 0.0007 FIRE: 10 22:03:36 -281.102048 0.0007 FIRE: 11 22:03:36 -281.102053 0.0007 FIRE: 12 22:03:36 -281.102059 0.0007 FIRE: 13 22:03:36 -281.102065 0.0006 FIRE: 14 22:03:36 -281.102070 0.0006 FIRE: 15 22:03:36 -281.102076 0.0006 FIRE: 16 22:03:36 -281.102082 0.0006 FIRE: 17 22:03:37 -281.102088 0.0005 FIRE: 18 22:03:37 -281.102094 0.0003 FIRE: 19 22:03:37 -281.102098 0.0002 Optimization terminated successfully. Current function value: 0.570494 Iterations: 241 Function evaluations: 521 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.570494093377 Vacancy Formation Energy (unrelaxed): 1.13120682247 Unrelaxed Cell Volume: 9941.28777743 Relaxed Cell Volume: 9915.72449112 Relaxation Volume: 25.5632863046 Relaxed Cell Vector: [21.483641502249917, -3.583939243144282e-07, 21.483644420957305, -7.263969186487338e-06, 4.735472162551878e-06, 21.483639259933753] Unrelaxed Cell Vector: [21.50210022925, 0.0, 21.50210022925, 0.0, 0.0, 21.50210022925] Relaxed Cell: [[ 2.14836415e+01 0.00000000e+00 0.00000000e+00] [-3.58393924e-07 2.14836444e+01 0.00000000e+00] [-7.26396919e-06 4.73547216e-06 2.14836393e+01]] Unrelaxed Cell: [[21.50210023 0. 0. ] [ 0. 21.50210023 0. ] [ 0. 0. 21.50210023]] Supercell Size: 6 Unrelaxed Cell: [[25.80252028 0. 0. ] [ 0. 25.80252028 0. ] [ 0. 0. 25.80252028]] Unrelaxed Cell Vector: [25.8025202751, 0.0, 25.8025202751, 0.0, 0.0, 25.8025202751] Unrelaxed Cell Energy: -488.684982071 Energy of Unrelaxed Cell With Vacancy: -488.684982071 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:57 -486.422552 0.3071 FIRE: 1 22:04:58 -486.430992 0.3035 FIRE: 2 22:04:58 -486.447413 0.2964 FIRE: 3 22:04:58 -486.470923 0.2858 FIRE: 4 22:04:58 -486.500265 0.2720 FIRE: 5 22:04:58 -486.533901 0.2551 FIRE: 6 22:04:58 -486.570125 0.2354 FIRE: 7 22:04:58 -486.607188 0.2132 FIRE: 8 22:04:59 -486.647145 0.1863 FIRE: 9 22:04:59 -486.687803 0.1544 FIRE: 10 22:04:59 -486.726339 0.1176 FIRE: 11 22:04:59 -486.759995 0.0770 FIRE: 12 22:04:59 -486.787399 0.1033 FIRE: 13 22:04:59 -486.809690 0.1240 FIRE: 14 22:04:59 -486.830150 0.1320 FIRE: 15 22:04:59 -486.852091 0.1228 FIRE: 16 22:04:59 -486.876210 0.0945 FIRE: 17 22:05:00 -486.899138 0.0725 FIRE: 18 22:05:00 -486.915257 0.0563 FIRE: 19 22:05:00 -486.923033 0.0487 FIRE: 20 22:05:00 -486.925556 0.0464 FIRE: 21 22:05:00 -486.930281 0.0418 FIRE: 22 22:05:00 -486.936621 0.0363 FIRE: 23 22:05:00 -486.943829 0.0306 FIRE: 24 22:05:01 -486.951123 0.0275 FIRE: 25 22:05:01 -486.957825 0.0248 FIRE: 26 22:05:01 -486.963473 0.0212 FIRE: 27 22:05:01 -486.968267 0.0160 FIRE: 28 22:05:01 -486.971898 0.0140 FIRE: 29 22:05:01 -486.974303 0.0168 FIRE: 30 22:05:01 -486.975583 0.0157 FIRE: 31 22:05:02 -486.975945 0.0210 FIRE: 32 22:05:02 -486.976150 0.0207 FIRE: 33 22:05:02 -486.976549 0.0203 FIRE: 34 22:05:02 -486.977117 0.0195 FIRE: 35 22:05:02 -486.977821 0.0185 FIRE: 36 22:05:02 -486.978621 0.0173 FIRE: 37 22:05:02 -486.979473 0.0159 FIRE: 38 22:05:02 -486.980332 0.0143 FIRE: 39 22:05:03 -486.981242 0.0123 FIRE: 40 22:05:03 -486.982145 0.0098 FIRE: 41 22:05:03 -486.982973 0.0077 FIRE: 42 22:05:03 -486.983665 0.0064 FIRE: 43 22:05:03 -486.984201 0.0063 FIRE: 44 22:05:03 -486.984630 0.0069 FIRE: 45 22:05:03 -486.985059 0.0072 FIRE: 46 22:05:03 -486.985609 0.0079 FIRE: 47 22:05:04 -486.986352 0.0080 FIRE: 48 22:05:04 -486.987237 0.0063 FIRE: 49 22:05:04 -486.988047 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: 0.564569 Iterations: 192 Function evaluations: 412 Current VFE: 0.564568929887 Energy of Supercell: -488.684982071 Unrelaxed Cell Volume: 17178.5452794 Current Relaxed Cell Volume: 17152.7597222 Current Relaxation Volume: 25.7855572182 Current Cell: [[2.57896022e+01 0.00000000e+00 0.00000000e+00] [9.18269625e-08 2.57896044e+01 0.00000000e+00] [1.86064087e-05 1.13369685e-04 2.57896044e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:06:49 -486.989198 0.0020 FIRE: 1 22:06:49 -486.989202 0.0019 FIRE: 2 22:06:49 -486.989210 0.0019 FIRE: 3 22:06:49 -486.989221 0.0018 FIRE: 4 22:06:50 -486.989235 0.0018 FIRE: 5 22:06:50 -486.989251 0.0017 FIRE: 6 22:06:50 -486.989268 0.0016 FIRE: 7 22:06:50 -486.989286 0.0014 FIRE: 8 22:06:50 -486.989306 0.0013 FIRE: 9 22:06:50 -486.989326 0.0011 FIRE: 10 22:06:50 -486.989345 0.0008 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.564422 Iterations: 186 Function evaluations: 402 Current VFE: 0.564422030122 Energy of Supercell: -488.684982071 Unrelaxed Cell Volume: 17178.5452794 Current Relaxed Cell Volume: 17152.7504562 Current Relaxation Volume: 25.7948231941 Current Cell: [[ 2.57895971e+01 0.00000000e+00 0.00000000e+00] [ 1.54412664e-07 2.57895985e+01 0.00000000e+00] [ 1.79488380e-05 -6.59090110e-07 2.57896014e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:08:28 -486.989345 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.564422 Iterations: 119 Function evaluations: 300 Step Time Energy fmax FIRE: 0 22:09:40 -486.989345 0.0008 FIRE: 1 22:09:40 -486.989345 0.0008 FIRE: 2 22:09:40 -486.989347 0.0008 FIRE: 3 22:09:40 -486.989348 0.0008 FIRE: 4 22:09:40 -486.989350 0.0008 FIRE: 5 22:09:40 -486.989353 0.0007 FIRE: 6 22:09:40 -486.989356 0.0007 FIRE: 7 22:09:41 -486.989359 0.0007 FIRE: 8 22:09:41 -486.989363 0.0006 FIRE: 9 22:09:41 -486.989367 0.0005 FIRE: 10 22:09:41 -486.989371 0.0005 FIRE: 11 22:09:41 -486.989376 0.0004 FIRE: 12 22:09:41 -486.989381 0.0004 FIRE: 13 22:09:42 -486.989385 0.0003 FIRE: 14 22:09:42 -486.989389 0.0003 FIRE: 15 22:09:42 -486.989393 0.0003 FIRE: 16 22:09:42 -486.989396 0.0003 FIRE: 17 22:09:42 -486.989400 0.0003 FIRE: 18 22:09:42 -486.989403 0.0003 FIRE: 19 22:09:42 -486.989405 0.0003 Optimization terminated successfully. Current function value: 0.564361 Iterations: 190 Function evaluations: 455 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.564360584932 Vacancy Formation Energy (unrelaxed): 1.13121523627 Unrelaxed Cell Volume: 17178.5452794 Relaxed Cell Volume: 17152.7504562 Relaxation Volume: 25.7948231941 Relaxed Cell Vector: [25.78961099507487, 1.5842286810113953e-07, 25.78961094873213, 1.7699451070115607e-05, -6.730648441365874e-07, 25.78961396843039] Unrelaxed Cell Vector: [25.8025202751, 0.0, 25.8025202751, 0.0, 0.0, 25.8025202751] Relaxed Cell: [[ 2.57896110e+01 0.00000000e+00 0.00000000e+00] [ 1.58422868e-07 2.57896109e+01 0.00000000e+00] [ 1.76994511e-05 -6.73064844e-07 2.57896140e+01]] Unrelaxed Cell: [[25.80252028 0. 0. ] [ 0. 25.80252028 0. ] [ 0. 0. 25.80252028]] Supercell Size: 7 Unrelaxed Cell: [[30.10294032 0. 0. ] [ 0. 30.10294032 0. ] [ 0. 0. 30.10294032]] Unrelaxed Cell Vector: [30.10294032095, 0.0, 30.10294032095, 0.0, 0.0, 30.10294032095] Unrelaxed Cell Energy: -776.013652087 Energy of Unrelaxed Cell With Vacancy: -776.013652087 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:11:37 -773.751222 0.3071 FIRE: 1 22:11:38 -773.759663 0.3035 FIRE: 2 22:11:38 -773.776085 0.2964 FIRE: 3 22:11:38 -773.799597 0.2858 FIRE: 4 22:11:38 -773.828942 0.2720 FIRE: 5 22:11:38 -773.862581 0.2551 FIRE: 6 22:11:39 -773.898810 0.2354 FIRE: 7 22:11:39 -773.935879 0.2132 FIRE: 8 22:11:39 -773.975846 0.1863 FIRE: 9 22:11:39 -774.016517 0.1544 FIRE: 10 22:11:40 -774.055071 0.1176 FIRE: 11 22:11:40 -774.088753 0.0770 FIRE: 12 22:11:40 -774.116186 0.1033 FIRE: 13 22:11:40 -774.138507 0.1240 FIRE: 14 22:11:40 -774.158984 0.1320 FIRE: 15 22:11:41 -774.180904 0.1229 FIRE: 16 22:11:41 -774.204934 0.0946 FIRE: 17 22:11:41 -774.227675 0.0725 FIRE: 18 22:11:41 -774.243549 0.0563 FIRE: 19 22:11:41 -774.251122 0.0486 FIRE: 20 22:11:42 -774.253663 0.0462 FIRE: 21 22:11:42 -774.258422 0.0417 FIRE: 22 22:11:42 -774.264808 0.0366 FIRE: 23 22:11:42 -774.272066 0.0308 FIRE: 24 22:11:42 -774.279406 0.0276 FIRE: 25 22:11:43 -774.286143 0.0250 FIRE: 26 22:11:43 -774.291802 0.0214 FIRE: 27 22:11:43 -774.296576 0.0162 FIRE: 28 22:11:43 -774.300148 0.0141 FIRE: 29 22:11:44 -774.302470 0.0167 FIRE: 30 22:11:44 -774.303698 0.0155 FIRE: 31 22:11:44 -774.304134 0.0210 FIRE: 32 22:11:44 -774.304357 0.0207 FIRE: 33 22:11:44 -774.304790 0.0202 FIRE: 34 22:11:45 -774.305406 0.0195 FIRE: 35 22:11:45 -774.306172 0.0186 FIRE: 36 22:11:45 -774.307043 0.0174 FIRE: 37 22:11:45 -774.307972 0.0159 FIRE: 38 22:11:46 -774.308912 0.0143 FIRE: 39 22:11:46 -774.309913 0.0123 FIRE: 40 22:11:46 -774.310914 0.0098 FIRE: 41 22:11:46 -774.311848 0.0076 FIRE: 42 22:11:47 -774.312655 0.0063 FIRE: 43 22:11:47 -774.313327 0.0065 FIRE: 44 22:11:47 -774.313929 0.0074 FIRE: 45 22:11:47 -774.314588 0.0080 FIRE: 46 22:11:47 -774.315437 0.0080 FIRE: 47 22:11:47 -774.316538 0.0082 FIRE: 48 22:11:48 -774.317804 0.0064 FIRE: 49 22:11:48 -774.318964 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: 0.562284 Iterations: 196 Function evaluations: 420 Current VFE: 0.562283612946 Energy of Supercell: -776.013652087 Unrelaxed Cell Volume: 27278.8936613 Current Relaxed Cell Volume: 27253.1448518 Current Relaxation Volume: 25.7488095031 Current Cell: [[ 3.00934656e+01 0.00000000e+00 0.00000000e+00] [ 1.16909532e-04 3.00934569e+01 0.00000000e+00] [ 4.67611648e-05 -3.15182859e-05 3.00934751e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:35 -774.320153 0.0022 FIRE: 1 22:14:35 -774.320160 0.0021 FIRE: 2 22:14:35 -774.320173 0.0021 FIRE: 3 22:14:35 -774.320192 0.0020 FIRE: 4 22:14:35 -774.320216 0.0019 FIRE: 5 22:14:35 -774.320244 0.0018 FIRE: 6 22:14:35 -774.320275 0.0018 FIRE: 7 22:14:36 -774.320309 0.0017 FIRE: 8 22:14:36 -774.320347 0.0016 FIRE: 9 22:14:36 -774.320388 0.0015 FIRE: 10 22:14:36 -774.320431 0.0014 FIRE: 11 22:14:36 -774.320474 0.0013 FIRE: 12 22:14:37 -774.320513 0.0012 FIRE: 13 22:14:37 -774.320546 0.0012 FIRE: 14 22:14:37 -774.320576 0.0013 FIRE: 15 22:14:37 -774.320604 0.0013 FIRE: 16 22:14:37 -774.320635 0.0012 FIRE: 17 22:14:37 -774.320675 0.0012 FIRE: 18 22:14:38 -774.320723 0.0010 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.561714 Iterations: 187 Function evaluations: 396 Current VFE: 0.561713501234 Energy of Supercell: -776.013652087 Unrelaxed Cell Volume: 27278.8936613 Current Relaxed Cell Volume: 27253.0987801 Current Relaxation Volume: 25.7948811543 Current Cell: [[ 3.00934504e+01 0.00000000e+00 0.00000000e+00] [ 1.45240260e-05 3.00934472e+01 0.00000000e+00] [ 5.40494333e-05 -4.34781484e-05 3.00934491e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:08 -774.320723 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.561713 Iterations: 167 Function evaluations: 378 Step Time Energy fmax FIRE: 0 22:19:42 -774.320723 0.0010 FIRE: 1 22:19:42 -774.320724 0.0010 FIRE: 2 22:19:43 -774.320727 0.0010 FIRE: 3 22:19:43 -774.320730 0.0010 FIRE: 4 22:19:43 -774.320734 0.0009 FIRE: 5 22:19:43 -774.320739 0.0009 FIRE: 6 22:19:43 -774.320744 0.0009 FIRE: 7 22:19:43 -774.320750 0.0009 FIRE: 8 22:19:44 -774.320757 0.0008 FIRE: 9 22:19:44 -774.320766 0.0008 FIRE: 10 22:19:44 -774.320775 0.0008 FIRE: 11 22:19:44 -774.320784 0.0007 FIRE: 12 22:19:44 -774.320794 0.0007 FIRE: 13 22:19:44 -774.320804 0.0006 FIRE: 14 22:19:45 -774.320813 0.0006 FIRE: 15 22:19:45 -774.320823 0.0005 FIRE: 16 22:19:45 -774.320833 0.0006 FIRE: 17 22:19:45 -774.320845 0.0006 FIRE: 18 22:19:45 -774.320858 0.0005 FIRE: 19 22:19:45 -774.320873 0.0005 Optimization terminated successfully. Current function value: 0.561549 Iterations: 243 Function evaluations: 538 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.561549202504 Vacancy Formation Energy (unrelaxed): 1.13121523629 Unrelaxed Cell Volume: 27278.8936613 Relaxed Cell Volume: 27253.0987801 Relaxation Volume: 25.7948811543 Relaxed Cell Vector: [30.09343206316102, 2.479974045410397e-05, 30.093440059295936, -2.733674006901285e-07, -3.075025484970062e-05, 30.09344689609121] Unrelaxed Cell Vector: [30.10294032095, 0.0, 30.10294032095, 0.0, 0.0, 30.10294032095] Relaxed Cell: [[ 3.00934321e+01 0.00000000e+00 0.00000000e+00] [ 2.47997405e-05 3.00934401e+01 0.00000000e+00] [-2.73367401e-07 -3.07502548e-05 3.00934469e+01]] Unrelaxed Cell: [[30.10294032 0. 0. ] [ 0. 30.10294032 0. ] [ 0. 0. 30.10294032]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.1312068224735299, 1.1312152362748407, 1.1312152362858114] Formation Energy By Size: [0.5704940933766238, 0.5643605849319329, 0.5615492025035564] Relaxation Volume By Size: [25.563286304570283, 25.794823194068158, 25.79488115431741] [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: [1.13120682 1.13121524] Fitting Results: (array([ 1.13122679, -0.0024964 ]), 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: [0.57049409 0.56436058] Fitting Results: (array([0.55593544, 1.81983218]), 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: [25.5632863 25.79482319] Fitting Results: (array([ 26.11286837, -68.69775842]), 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: [1.13121524 1.13121524] Fitting Results: (array([ 1.13121524e+00, -6.40025701e-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: [0.56436058 0.5615492 ] Fitting Results: (array([0.55676764, 1.64007639]), 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: [25.79482319 25.79488115] Fitting Results: (array([25.79497973, -0.03381228]), 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: [1.13120682 1.13121524 1.13121524] Fitting Results: (array([ 1.13122161, -0.00177179]), array([5.18088275e-12]), 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: [0.57049409 0.56436058 0.5615492 ] Fitting Results: (array([0.55630851, 1.76765554]), array([2.68622573e-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: [25.5632863 25.79482319 25.79488115] Fitting Results: (array([ 25.97035967, -48.76708726]), array([0.00391953]), 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: [1.13120682 1.13121524 1.13121524] Fitting Results: (array([ 1.13120312, 0.01338886, -0.06463004]), 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: [0.57049409 0.56436058 0.5615492 ] Fitting Results: (array([0.55764011, 0.67599638, 4.65375814]), 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: [25.5632863 25.79482319 25.79488115] Fitting Results: (array([ 25.46170938, 368.2299222 , -1777.6640359 ]), 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: [1.13120682 1.13121524 1.13121524] Fitting Results: (array([ 1.13120644, 0.00610763, -0.15150939]), 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: [0.57049409 0.56436058 0.5615492 ] Fitting Results: (array([ 0.55740071, 1.20028932, 10.90960227]), 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: [25.5632863 25.79482319 25.79488115] Fitting Results: (array([ 25.55315771, 167.95808524, -4167.3002786 ]), 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: [1.13120682 1.13121524 1.13121524] Fitting Results: (array([ 1.13120861, 0.00370446, -0.490977 ]), 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: [0.57049409 0.56436058 0.5615492 ] Fitting Results: (array([ 0.55724482, 1.37333251, 35.35334578]), 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: [25.5632863 25.79482319 25.79488115] Fitting Results: (array([ 25.61270414, 101.85824594, -13504.43436268]), 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([1.1312267936942233, 1.131215236304471]) list([1.1312216125444612]) list([1.1312031196861805]) list([1.131206444447843]) list([1.1312086093608047])] Formation Energy Fits By Size: [list([0.5559354359694454, 0.5567676386883652]) list([0.5563085104275763]) list([0.5576401092807811]) list([0.5574007061149829]) list([0.5572448191464615])] Relaxation Volume Fits By Size: [list([26.112868371949858, 25.794979732379126]) list([25.970359666729824]) list([25.461709384442063]) list([25.55315771181982]) list([25.612704136294997])] [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" 1.131215236304471 "source-unit" "eV" "source-std-uncert-value" 0.0001647449092891534 } "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" 4.30042004585 "source-unit" "angstrom" } "host-b" { "source-value" 4.30042004585 "source-unit" "angstrom" } "host-c" { "source-value" 4.30042004585 "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" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.131215236277787 "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" 4.30042004585 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.30042004585 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.30042004585 "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" [ "Na" ] } } { "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" 0.5567676386883652 "source-unit" "eV" "source-std-uncert-value" 0.0008878057261183101 } "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" 4.30042004585 "source-unit" "angstrom" } "host-b" { "source-value" 4.30042004585 "source-unit" "angstrom" } "host-c" { "source-value" 4.30042004585 "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" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.131215236277787 "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" 4.30042004585 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.30042004585 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.30042004585 "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" [ "Na" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 25.794979732379126 "source-unit" "angstrom^3" "source-std-uncert-value" 0.33421120914241986 } "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" 4.30042004585 "source-unit" "angstrom" } "host-b" { "source-value" 4.30042004585 "source-unit" "angstrom" } "host-c" { "source-value" 4.30042004585 "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" [ "Na" ] } } ]