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: V bcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.36810040474] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.84050202 0. 0. ] [ 0. 16.84050202 0. ] [ 0. 0. 16.84050202]] Unrelaxed Cell Vector: [16.840502023699997, 0.0, 16.840502023699997, 0.0, 0.0, 16.840502023699997] Unrelaxed Cell Energy: -5477.41112904 Energy of Unrelaxed Cell With Vacancy: -5477.41112904 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:41:36 -5433.591840 5.0268 FIRE: 1 01:41:36 -5435.264495 2.3343 FIRE: 2 01:41:36 -5436.779389 1.7812 FIRE: 3 01:41:36 -5437.995710 1.2859 FIRE: 4 01:41:36 -5438.998742 0.8371 FIRE: 5 01:41:36 -5439.815572 0.8665 FIRE: 6 01:41:36 -5440.332062 0.7358 FIRE: 7 01:41:36 -5440.487029 0.6643 FIRE: 8 01:41:36 -5440.549776 0.5554 FIRE: 9 01:41:36 -5440.627952 0.3619 FIRE: 10 01:41:36 -5440.682910 0.3629 FIRE: 11 01:41:36 -5440.715512 0.5060 FIRE: 12 01:41:36 -5440.734062 0.4496 FIRE: 13 01:41:36 -5440.737330 0.4249 FIRE: 14 01:41:36 -5440.743047 0.3772 FIRE: 15 01:41:36 -5440.749829 0.3095 FIRE: 16 01:41:36 -5440.756157 0.2284 FIRE: 17 01:41:36 -5440.760854 0.1534 FIRE: 18 01:41:36 -5440.763479 0.0870 FIRE: 19 01:41:36 -5440.764466 0.1149 FIRE: 20 01:41:36 -5440.764579 0.1128 FIRE: 21 01:41:36 -5440.764797 0.1087 FIRE: 22 01:41:37 -5440.765106 0.1027 FIRE: 23 01:41:37 -5440.765486 0.0949 FIRE: 24 01:41:37 -5440.765913 0.0855 FIRE: 25 01:41:37 -5440.766363 0.0748 FIRE: 26 01:41:37 -5440.766812 0.0685 FIRE: 27 01:41:37 -5440.767281 0.0650 FIRE: 28 01:41:37 -5440.767746 0.0601 FIRE: 29 01:41:37 -5440.768182 0.0555 FIRE: 30 01:41:37 -5440.768580 0.0593 FIRE: 31 01:41:37 -5440.768958 0.0603 FIRE: 32 01:41:37 -5440.769359 0.0595 FIRE: 33 01:41:37 -5440.769828 0.0576 FIRE: 34 01:41:37 -5440.770374 0.0481 FIRE: 35 01:41:37 -5440.770935 0.0343 FIRE: 36 01:41:37 -5440.771368 0.0220 FIRE: 37 01:41:37 -5440.771530 0.0338 FIRE: 38 01:41:37 -5440.771541 0.0327 FIRE: 39 01:41:37 -5440.771560 0.0304 FIRE: 40 01:41:37 -5440.771585 0.0271 FIRE: 41 01:41:37 -5440.771612 0.0229 FIRE: 42 01:41:37 -5440.771637 0.0180 FIRE: 43 01:41:37 -5440.771658 0.0127 FIRE: 44 01:41:37 -5440.771672 0.0073 FIRE: 45 01:41:37 -5440.771681 0.0094 FIRE: 46 01:41:37 -5440.771686 0.0122 FIRE: 47 01:41:37 -5440.771689 0.0135 FIRE: 48 01:41:37 -5440.771695 0.0130 FIRE: 49 01:41:37 -5440.771704 0.0102 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -181.961981 Iterations: 687 Function evaluations: 1160 Current VFE: -181.961981472 Energy of Supercell: -5477.41112904 Unrelaxed Cell Volume: 4776.00861681 Current Relaxed Cell Volume: 4677.33099037 Current Relaxation Volume: 98.677626442 Current Cell: [[ 2.08286835e+01 0.00000000e+00 0.00000000e+00] [-1.03019870e-03 1.49853931e+01 0.00000000e+00] [-1.20747488e-03 -1.85656484e-03 1.49853932e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:42:07 -5637.463466 31.8098 FIRE: 1 01:42:07 -5653.971341 15.6480 FIRE: 2 01:42:07 -5664.000258 10.0203 FIRE: 3 01:42:07 -5670.257389 7.7413 FIRE: 4 01:42:07 -5674.063948 4.9808 FIRE: 5 01:42:07 -5676.015767 5.0531 FIRE: 6 01:42:07 -5676.385495 5.6457 FIRE: 7 01:42:07 -5677.842047 3.5574 FIRE: 8 01:42:07 -5679.122911 1.9943 FIRE: 9 01:42:07 -5679.238867 2.3164 FIRE: 10 01:42:07 -5679.330779 2.1339 FIRE: 11 01:42:07 -5679.480679 1.7891 FIRE: 12 01:42:07 -5679.635806 1.3200 FIRE: 13 01:42:07 -5679.748390 0.9786 FIRE: 14 01:42:07 -5679.799606 1.0010 FIRE: 15 01:42:07 -5679.809746 1.3126 FIRE: 16 01:42:07 -5679.814587 1.2881 FIRE: 17 01:42:08 -5679.823814 1.2399 FIRE: 18 01:42:08 -5679.836569 1.1692 FIRE: 19 01:42:08 -5679.851709 1.0783 FIRE: 20 01:42:08 -5679.867951 0.9699 FIRE: 21 01:42:08 -5679.884047 0.8476 FIRE: 22 01:42:08 -5679.898971 0.7157 FIRE: 23 01:42:08 -5679.913334 0.5652 FIRE: 24 01:42:08 -5679.926385 0.4918 FIRE: 25 01:42:08 -5679.938140 0.5480 FIRE: 26 01:42:08 -5679.949678 0.5827 FIRE: 27 01:42:08 -5679.962733 0.5841 FIRE: 28 01:42:08 -5679.978621 0.5429 FIRE: 29 01:42:08 -5679.996928 0.4535 FIRE: 30 01:42:08 -5680.014670 0.3356 FIRE: 31 01:42:08 -5680.027041 0.2464 FIRE: 32 01:42:08 -5680.030806 0.1909 FIRE: 33 01:42:08 -5680.031220 0.1790 FIRE: 34 01:42:08 -5680.031970 0.1561 FIRE: 35 01:42:08 -5680.032917 0.1236 FIRE: 36 01:42:08 -5680.033894 0.0838 FIRE: 37 01:42:08 -5680.034741 0.0654 FIRE: 38 01:42:08 -5680.035353 0.0707 FIRE: 39 01:42:08 -5680.035712 0.0782 FIRE: 40 01:42:08 -5680.035917 0.0827 FIRE: 41 01:42:08 -5680.036093 0.0928 FIRE: 42 01:42:08 -5680.036400 0.0933 FIRE: 43 01:42:08 -5680.036941 0.0778 FIRE: 44 01:42:08 -5680.037669 0.0615 FIRE: 45 01:42:08 -5680.038358 0.0810 FIRE: 46 01:42:08 -5680.038723 0.0807 FIRE: 47 01:42:08 -5680.038739 0.0877 FIRE: 48 01:42:08 -5680.038783 0.0828 FIRE: 49 01:42:08 -5680.038860 0.0733 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -227.498792 Iterations: 380 Function evaluations: 687 Current VFE: -227.498791682 Energy of Supercell: -5477.41112904 Unrelaxed Cell Volume: 4776.00861681 Current Relaxed Cell Volume: 4657.33486098 Current Relaxation Volume: 118.673755831 Current Cell: [[ 2.10376859e+01 0.00000000e+00 0.00000000e+00] [-1.47920360e-03 1.48788629e+01 0.00000000e+00] [-4.56597803e-04 -1.26754196e-03 1.48788634e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:42:28 -5683.000276 0.7934 FIRE: 1 01:42:28 -5683.017634 0.3365 FIRE: 2 01:42:28 -5683.023493 0.3677 FIRE: 3 01:42:28 -5683.026192 0.2631 FIRE: 4 01:42:28 -5683.028688 0.0983 FIRE: 5 01:42:28 -5683.029296 0.0879 FIRE: 6 01:42:28 -5683.029456 0.0789 FIRE: 7 01:42:28 -5683.029704 0.0624 FIRE: 8 01:42:28 -5683.029937 0.0512 FIRE: 9 01:42:28 -5683.030081 0.0418 FIRE: 10 01:42:28 -5683.030141 0.0559 FIRE: 11 01:42:28 -5683.030180 0.0666 FIRE: 12 01:42:28 -5683.030247 0.0665 FIRE: 13 01:42:28 -5683.030359 0.0553 FIRE: 14 01:42:28 -5683.030481 0.0339 FIRE: 15 01:42:28 -5683.030570 0.0363 FIRE: 16 01:42:28 -5683.030632 0.0277 FIRE: 17 01:42:28 -5683.030687 0.0236 FIRE: 18 01:42:28 -5683.030687 0.0217 FIRE: 19 01:42:28 -5683.030696 0.0199 FIRE: 20 01:42:28 -5683.030712 0.0163 FIRE: 21 01:42:28 -5683.030730 0.0123 FIRE: 22 01:42:28 -5683.030744 0.0099 FIRE: 23 01:42:28 -5683.030752 0.0082 FIRE: 24 01:42:28 -5683.030752 0.0066 FIRE: 25 01:42:28 -5683.030752 0.0065 FIRE: 26 01:42:28 -5683.030753 0.0063 FIRE: 27 01:42:28 -5683.030753 0.0060 FIRE: 28 01:42:28 -5683.030754 0.0056 FIRE: 29 01:42:28 -5683.030755 0.0052 FIRE: 30 01:42:28 -5683.030756 0.0047 FIRE: 31 01:42:28 -5683.030757 0.0041 FIRE: 32 01:42:28 -5683.030757 0.0036 FIRE: 33 01:42:28 -5683.030758 0.0031 FIRE: 34 01:42:28 -5683.030759 0.0026 FIRE: 35 01:42:28 -5683.030759 0.0031 FIRE: 36 01:42:28 -5683.030760 0.0035 FIRE: 37 01:42:28 -5683.030761 0.0035 FIRE: 38 01:42:28 -5683.030761 0.0033 FIRE: 39 01:42:28 -5683.030762 0.0027 FIRE: 40 01:42:28 -5683.030762 0.0017 FIRE: 41 01:42:28 -5683.030763 0.0016 FIRE: 42 01:42:28 -5683.030763 0.0018 FIRE: 43 01:42:28 -5683.030763 0.0017 FIRE: 44 01:42:28 -5683.030763 0.0015 FIRE: 45 01:42:28 -5683.030763 0.0013 FIRE: 46 01:42:28 -5683.030763 0.0012 FIRE: 47 01:42:28 -5683.030763 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -227.529850 Iterations: 526 Function evaluations: 892 Current VFE: -227.529849675 Energy of Supercell: -5477.41112904 Unrelaxed Cell Volume: 4776.00861681 Current Relaxed Cell Volume: 4657.30911334 Current Relaxation Volume: 118.699503467 Current Cell: [[ 2.10402592e+01 0.00000000e+00 0.00000000e+00] [-6.11641947e-06 1.48779121e+01 0.00000000e+00] [-2.19004274e-06 -1.49897982e-05 1.48779121e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 01:42:55 -5683.031334 0.0110 FIRE: 1 01:42:55 -5683.031337 0.0042 FIRE: 2 01:42:55 -5683.031337 0.0026 FIRE: 3 01:42:55 -5683.031338 0.0031 FIRE: 4 01:42:55 -5683.031338 0.0037 FIRE: 5 01:42:55 -5683.031338 0.0025 FIRE: 6 01:42:55 -5683.031339 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -227.529854 Iterations: 140 Function evaluations: 329 Current VFE: -227.529854073 Energy of Supercell: -5477.41112904 Unrelaxed Cell Volume: 4776.00861681 Current Relaxed Cell Volume: 4657.30921304 Current Relaxation Volume: 118.699403766 Current Cell: [[ 2.10402838e+01 0.00000000e+00 0.00000000e+00] [-6.16923370e-06 1.48779037e+01 0.00000000e+00] [-2.24686136e-06 -1.47873597e-05 1.48779035e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 01:43:04 -5683.031339 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -227.529854 Iterations: 194 Function evaluations: 400 Step Time Energy fmax FIRE: 0 01:43:15 -5683.031339 0.0008 FIRE: 1 01:43:15 -5683.031339 0.0006 FIRE: 2 01:43:15 -5683.031339 0.0004 FIRE: 3 01:43:15 -5683.031339 0.0003 FIRE: 4 01:43:15 -5683.031339 0.0003 FIRE: 5 01:43:15 -5683.031339 0.0003 FIRE: 6 01:43:15 -5683.031339 0.0002 FIRE: 7 01:43:15 -5683.031339 0.0002 FIRE: 8 01:43:15 -5683.031339 0.0002 FIRE: 9 01:43:15 -5683.031339 0.0003 FIRE: 10 01:43:15 -5683.031339 0.0002 FIRE: 11 01:43:15 -5683.031339 0.0002 FIRE: 12 01:43:15 -5683.031339 0.0001 FIRE: 13 01:43:15 -5683.031339 0.0002 FIRE: 14 01:43:15 -5683.031339 0.0002 FIRE: 15 01:43:15 -5683.031339 0.0001 FIRE: 16 01:43:15 -5683.031339 0.0001 FIRE: 17 01:43:15 -5683.031339 0.0001 FIRE: 18 01:43:15 -5683.031339 0.0001 FIRE: 19 01:43:15 -5683.031339 0.0001 Optimization terminated successfully. Current function value: -227.529854 Iterations: 228 Function evaluations: 493 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -227.529854227 Vacancy Formation Energy (unrelaxed): 21.9096445162 Unrelaxed Cell Volume: 4776.00861681 Relaxed Cell Volume: 4657.30921304 Relaxation Volume: 118.699403766 Relaxed Cell Vector: [21.040284823419203, -9.804869634422804e-07, 14.877903063064503, -3.881698621381027e-06, -1.0001654585422688e-06, 14.877902957498303] Unrelaxed Cell Vector: [16.840502023699997, 0.0, 16.840502023699997, 0.0, 0.0, 16.840502023699997] Relaxed Cell: [[ 2.10402848e+01 0.00000000e+00 0.00000000e+00] [-9.80486963e-07 1.48779031e+01 0.00000000e+00] [-3.88169862e-06 -1.00016546e-06 1.48779030e+01]] Unrelaxed Cell: [[16.84050202 0. 0. ] [ 0. 16.84050202 0. ] [ 0. 0. 16.84050202]] Supercell Size: 6 Unrelaxed Cell: [[20.20860243 0. 0. ] [ 0. 20.20860243 0. ] [ 0. 0. 20.20860243]] Unrelaxed Cell Vector: [20.20860242844, 0.0, 20.20860242844, 0.0, 0.0, 20.20860242844] Unrelaxed Cell Energy: -9464.96643099 Energy of Unrelaxed Cell With Vacancy: -9464.96643099 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:43:28 -9421.147142 5.0268 FIRE: 1 01:43:28 -9422.819827 2.3343 FIRE: 2 01:43:28 -9424.334523 1.7816 FIRE: 3 01:43:28 -9425.550329 1.2897 FIRE: 4 01:43:28 -9426.552208 0.8110 FIRE: 5 01:43:28 -9427.398385 0.8779 FIRE: 6 01:43:28 -9428.192607 0.7310 FIRE: 7 01:43:28 -9428.947414 0.7479 FIRE: 8 01:43:28 -9429.549200 0.7887 FIRE: 9 01:43:28 -9429.911415 0.5677 FIRE: 10 01:43:28 -9430.008829 0.8994 FIRE: 11 01:43:28 -9430.099987 0.5801 FIRE: 12 01:43:28 -9430.201893 0.3041 FIRE: 13 01:43:28 -9430.276785 0.3581 FIRE: 14 01:43:28 -9430.321903 0.3705 FIRE: 15 01:43:28 -9430.340685 0.3177 FIRE: 16 01:43:28 -9430.347146 0.2973 FIRE: 17 01:43:28 -9430.358015 0.2587 FIRE: 18 01:43:28 -9430.370234 0.2055 FIRE: 19 01:43:28 -9430.381160 0.1432 FIRE: 20 01:43:28 -9430.389385 0.0992 FIRE: 21 01:43:29 -9430.394471 0.0851 FIRE: 22 01:43:29 -9430.396283 0.1135 FIRE: 23 01:43:29 -9430.396414 0.1114 FIRE: 24 01:43:29 -9430.396667 0.1073 FIRE: 25 01:43:29 -9430.397023 0.1014 FIRE: 26 01:43:29 -9430.397456 0.0938 FIRE: 27 01:43:29 -9430.397942 0.0851 FIRE: 28 01:43:29 -9430.398454 0.0754 FIRE: 29 01:43:29 -9430.398975 0.0654 FIRE: 30 01:43:29 -9430.399547 0.0544 FIRE: 31 01:43:29 -9430.400167 0.0445 FIRE: 32 01:43:29 -9430.400838 0.0423 FIRE: 33 01:43:29 -9430.401567 0.0363 FIRE: 34 01:43:29 -9430.402356 0.0336 FIRE: 35 01:43:29 -9430.403178 0.0297 FIRE: 36 01:43:29 -9430.404003 0.0238 FIRE: 37 01:43:29 -9430.404821 0.0259 FIRE: 38 01:43:29 -9430.405646 0.0238 FIRE: 39 01:43:29 -9430.406430 0.0222 FIRE: 40 01:43:29 -9430.406994 0.0179 FIRE: 41 01:43:29 -9430.407171 0.0142 FIRE: 42 01:43:29 -9430.407185 0.0125 FIRE: 43 01:43:29 -9430.407210 0.0115 FIRE: 44 01:43:29 -9430.407240 0.0107 FIRE: 45 01:43:29 -9430.407269 0.0099 FIRE: 46 01:43:29 -9430.407294 0.0092 FIRE: 47 01:43:29 -9430.407317 0.0088 FIRE: 48 01:43:29 -9430.407340 0.0088 FIRE: 49 01:43:29 -9430.407367 0.0087 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -319.832474906 Energy of Supercell: -9464.96643099 Unrelaxed Cell Volume: 8252.94288985 Current Relaxed Cell Volume: 8090.67436044 Current Relaxation Volume: 162.268529406 Current Cell: [[ 2.49768686e+01 0.00000000e+00 0.00000000e+00] [ 7.99640167e-04 1.79979631e+01 0.00000000e+00] [-1.41571207e-03 6.03520494e-03 1.79979639e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:44:30 -9762.889261 40.5589 FIRE: 1 01:44:30 -9786.929252 21.4836 FIRE: 2 01:44:30 -9803.657543 11.9045 FIRE: 3 01:44:30 -9816.029790 10.7683 FIRE: 4 01:44:30 -9825.470460 9.4606 FIRE: 5 01:44:30 -9832.590576 7.6061 FIRE: 6 01:44:30 -9837.634165 5.2177 FIRE: 7 01:44:30 -9840.729911 4.3416 FIRE: 8 01:44:30 -9842.049324 6.3100 FIRE: 9 01:44:30 -9843.979491 3.3987 FIRE: 10 01:44:30 -9845.616291 2.0807 FIRE: 11 01:44:30 -9845.802393 2.3688 FIRE: 12 01:44:30 -9845.931459 2.0213 FIRE: 13 01:44:30 -9846.142756 1.6980 FIRE: 14 01:44:30 -9846.364328 1.2707 FIRE: 15 01:44:30 -9846.532811 0.8953 FIRE: 16 01:44:30 -9846.624751 1.1431 FIRE: 17 01:44:30 -9846.664415 1.5670 FIRE: 18 01:44:30 -9846.692794 1.6222 FIRE: 19 01:44:30 -9846.741833 1.3245 FIRE: 20 01:44:30 -9846.820116 0.9398 FIRE: 21 01:44:30 -9846.913802 0.7948 FIRE: 22 01:44:30 -9846.986778 0.4935 FIRE: 23 01:44:30 -9846.991355 0.6352 FIRE: 24 01:44:30 -9846.996556 0.5874 FIRE: 25 01:44:30 -9847.005591 0.4954 FIRE: 26 01:44:30 -9847.016139 0.3667 FIRE: 27 01:44:30 -9847.025620 0.2710 FIRE: 28 01:44:30 -9847.032031 0.1788 FIRE: 29 01:44:30 -9847.034776 0.1432 FIRE: 30 01:44:30 -9847.035084 0.2427 FIRE: 31 01:44:30 -9847.035307 0.2382 FIRE: 32 01:44:30 -9847.035738 0.2294 FIRE: 33 01:44:30 -9847.036354 0.2165 FIRE: 34 01:44:30 -9847.037117 0.1996 FIRE: 35 01:44:30 -9847.037984 0.1793 FIRE: 36 01:44:30 -9847.038909 0.1560 FIRE: 37 01:44:30 -9847.039846 0.1303 FIRE: 38 01:44:30 -9847.040845 0.1024 FIRE: 39 01:44:30 -9847.041855 0.0845 FIRE: 40 01:44:30 -9847.042818 0.0889 FIRE: 41 01:44:30 -9847.043696 0.0935 FIRE: 42 01:44:31 -9847.044506 0.0970 FIRE: 43 01:44:31 -9847.045322 0.1128 FIRE: 44 01:44:31 -9847.046252 0.1212 FIRE: 45 01:44:31 -9847.047363 0.1106 FIRE: 46 01:44:31 -9847.048594 0.0792 FIRE: 47 01:44:31 -9847.049698 0.0444 FIRE: 48 01:44:31 -9847.050308 0.0308 FIRE: 49 01:44:31 -9847.050275 0.0733 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -410.324924 Iterations: 570 Function evaluations: 977 Current VFE: -410.324923955 Energy of Supercell: -9464.96643099 Unrelaxed Cell Volume: 8252.94288985 Current Relaxed Cell Volume: 8048.37104693 Current Relaxation Volume: 204.571842914 Current Cell: [[ 2.52469137e+01 0.00000000e+00 0.00000000e+00] [-1.94923143e-04 1.78545884e+01 0.00000000e+00] [-1.11510024e-04 6.81648521e-05 1.78545887e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:45:20 -9853.381710 0.8875 FIRE: 1 01:45:20 -9853.404551 0.3533 FIRE: 2 01:45:20 -9853.412463 0.4380 FIRE: 3 01:45:20 -9853.415554 0.3153 FIRE: 4 01:45:20 -9853.418705 0.1198 FIRE: 5 01:45:20 -9853.419692 0.0971 FIRE: 6 01:45:20 -9853.419854 0.0874 FIRE: 7 01:45:20 -9853.420121 0.0770 FIRE: 8 01:45:20 -9853.420409 0.0633 FIRE: 9 01:45:20 -9853.420646 0.0463 FIRE: 10 01:45:20 -9853.420817 0.0645 FIRE: 11 01:45:20 -9853.420956 0.0800 FIRE: 12 01:45:20 -9853.421106 0.0824 FIRE: 13 01:45:20 -9853.421303 0.0709 FIRE: 14 01:45:21 -9853.421530 0.0466 FIRE: 15 01:45:21 -9853.421748 0.0358 FIRE: 16 01:45:21 -9853.421924 0.0254 FIRE: 17 01:45:21 -9853.422038 0.0224 FIRE: 18 01:45:21 -9853.422060 0.0337 FIRE: 19 01:45:21 -9853.422072 0.0312 FIRE: 20 01:45:21 -9853.422092 0.0264 FIRE: 21 01:45:21 -9853.422115 0.0196 FIRE: 22 01:45:21 -9853.422134 0.0115 FIRE: 23 01:45:21 -9853.422146 0.0086 FIRE: 24 01:45:21 -9853.422150 0.0098 FIRE: 25 01:45:21 -9853.422151 0.0097 FIRE: 26 01:45:21 -9853.422151 0.0093 FIRE: 27 01:45:21 -9853.422152 0.0088 FIRE: 28 01:45:21 -9853.422153 0.0082 FIRE: 29 01:45:21 -9853.422155 0.0075 FIRE: 30 01:45:21 -9853.422156 0.0067 FIRE: 31 01:45:21 -9853.422158 0.0058 FIRE: 32 01:45:21 -9853.422159 0.0048 FIRE: 33 01:45:21 -9853.422161 0.0037 FIRE: 34 01:45:21 -9853.422163 0.0035 FIRE: 35 01:45:21 -9853.422165 0.0034 FIRE: 36 01:45:21 -9853.422167 0.0031 FIRE: 37 01:45:21 -9853.422170 0.0027 FIRE: 38 01:45:21 -9853.422172 0.0025 FIRE: 39 01:45:21 -9853.422175 0.0020 FIRE: 40 01:45:21 -9853.422177 0.0019 FIRE: 41 01:45:21 -9853.422179 0.0021 FIRE: 42 01:45:21 -9853.422181 0.0025 FIRE: 43 01:45:21 -9853.422181 0.0026 FIRE: 44 01:45:21 -9853.422181 0.0025 FIRE: 45 01:45:21 -9853.422181 0.0022 FIRE: 46 01:45:21 -9853.422181 0.0019 FIRE: 47 01:45:21 -9853.422181 0.0015 FIRE: 48 01:45:21 -9853.422182 0.0012 FIRE: 49 01:45:21 -9853.422182 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -410.365657 Iterations: 287 Function evaluations: 540 Current VFE: -410.365657197 Energy of Supercell: -9464.96643099 Unrelaxed Cell Volume: 8252.94288985 Current Relaxed Cell Volume: 8048.3367965 Current Relaxation Volume: 204.606093343 Current Cell: [[ 2.52490034e+01 0.00000000e+00 0.00000000e+00] [ 5.39691066e-06 1.78538112e+01 0.00000000e+00] [-6.81494250e-05 1.14839453e-04 1.78538123e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 01:45:48 -9853.422444 0.0052 FIRE: 1 01:45:48 -9853.422445 0.0026 FIRE: 2 01:45:48 -9853.422446 0.0027 FIRE: 3 01:45:48 -9853.422446 0.0023 FIRE: 4 01:45:48 -9853.422446 0.0016 FIRE: 5 01:45:48 -9853.422446 0.0011 FIRE: 6 01:45:48 -9853.422446 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -410.365661 Iterations: 224 Function evaluations: 446 Current VFE: -410.365660771 Energy of Supercell: -9464.96643099 Unrelaxed Cell Volume: 8252.94288985 Current Relaxed Cell Volume: 8048.33663134 Current Relaxation Volume: 204.606258509 Current Cell: [[2.52490196e+01 0.00000000e+00 0.00000000e+00] [9.08202351e-06 1.78538065e+01 0.00000000e+00] [2.39160840e-07 2.40238966e-06 1.78538052e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 01:46:07 -9853.422447 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -410.365661 Iterations: 220 Function evaluations: 426 Step Time Energy fmax FIRE: 0 01:46:27 -9853.422447 0.0009 FIRE: 1 01:46:27 -9853.422447 0.0012 FIRE: 2 01:46:27 -9853.422447 0.0005 FIRE: 3 01:46:27 -9853.422447 0.0005 FIRE: 4 01:46:27 -9853.422447 0.0004 FIRE: 5 01:46:27 -9853.422447 0.0003 FIRE: 6 01:46:27 -9853.422447 0.0002 FIRE: 7 01:46:27 -9853.422447 0.0001 FIRE: 8 01:46:27 -9853.422447 0.0002 FIRE: 9 01:46:27 -9853.422447 0.0003 FIRE: 10 01:46:27 -9853.422447 0.0003 FIRE: 11 01:46:27 -9853.422447 0.0002 FIRE: 12 01:46:27 -9853.422447 0.0001 FIRE: 13 01:46:27 -9853.422447 0.0001 FIRE: 14 01:46:28 -9853.422447 0.0002 FIRE: 15 01:46:28 -9853.422447 0.0002 FIRE: 16 01:46:28 -9853.422447 0.0001 FIRE: 17 01:46:28 -9853.422447 0.0001 FIRE: 18 01:46:28 -9853.422447 0.0001 FIRE: 19 01:46:28 -9853.422447 0.0001 Optimization terminated successfully. Current function value: -410.365661 Iterations: 229 Function evaluations: 511 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -410.365660911 Vacancy Formation Energy (unrelaxed): 21.9096445162 Unrelaxed Cell Volume: 8252.94288985 Relaxed Cell Volume: 8048.33663134 Relaxation Volume: 204.606258509 Relaxed Cell Vector: [25.24902004493064, -1.0211087983253768e-08, 17.8538055276026, 6.516316055319736e-07, 7.039898208989412e-07, 17.853806028289306] Unrelaxed Cell Vector: [20.20860242844, 0.0, 20.20860242844, 0.0, 0.0, 20.20860242844] Relaxed Cell: [[ 2.52490200e+01 0.00000000e+00 0.00000000e+00] [-1.02110880e-08 1.78538055e+01 0.00000000e+00] [ 6.51631606e-07 7.03989821e-07 1.78538060e+01]] Unrelaxed Cell: [[20.20860243 0. 0. ] [ 0. 20.20860243 0. ] [ 0. 0. 20.20860243]] Supercell Size: 7 Unrelaxed Cell: [[23.57670283 0. 0. ] [ 0. 23.57670283 0. ] [ 0. 0. 23.57670283]] Unrelaxed Cell Vector: [23.57670283318, 0.0, 23.57670283318, 0.0, 0.0, 23.57670283318] Unrelaxed Cell Energy: -15030.0161381 Energy of Unrelaxed Cell With Vacancy: -15030.0161381 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:46:50 -14986.196849 5.0268 FIRE: 1 01:46:50 -14987.869534 2.3343 FIRE: 2 01:46:50 -14989.384211 1.7816 FIRE: 3 01:46:50 -14990.599880 1.2899 FIRE: 4 01:46:50 -14991.601438 0.8130 FIRE: 5 01:46:50 -14992.447232 0.8795 FIRE: 6 01:46:50 -14993.246098 0.7248 FIRE: 7 01:46:50 -14994.106883 0.7461 FIRE: 8 01:46:50 -14995.074882 0.7931 FIRE: 9 01:46:50 -14996.006065 0.8022 FIRE: 10 01:46:50 -14996.774685 0.8060 FIRE: 11 01:46:50 -14997.411532 0.6291 FIRE: 12 01:46:50 -14997.990131 0.7206 FIRE: 13 01:46:51 -14998.561653 0.4827 FIRE: 14 01:46:51 -14999.082919 0.3304 FIRE: 15 01:46:51 -14999.470381 0.2688 FIRE: 16 01:46:51 -14999.656879 0.3196 FIRE: 17 01:46:51 -14999.651851 0.3485 FIRE: 18 01:46:51 -14999.722097 0.2965 FIRE: 19 01:46:51 -14999.752357 0.1769 FIRE: 20 01:46:51 -14999.757234 0.2118 FIRE: 21 01:46:51 -14999.766011 0.1559 FIRE: 22 01:46:51 -14999.776501 0.1334 FIRE: 23 01:46:51 -14999.782314 0.1565 FIRE: 24 01:46:51 -14999.785362 0.2310 FIRE: 25 01:46:51 -14999.791857 0.2158 FIRE: 26 01:46:51 -14999.803375 0.1722 FIRE: 27 01:46:51 -14999.816031 0.1401 FIRE: 28 01:46:51 -14999.826952 0.1008 FIRE: 29 01:46:51 -14999.837530 0.1097 FIRE: 30 01:46:51 -14999.852053 0.1113 FIRE: 31 01:46:51 -14999.867609 0.1621 FIRE: 32 01:46:51 -14999.881556 0.1246 FIRE: 33 01:46:51 -14999.896336 0.0796 FIRE: 34 01:46:51 -14999.908682 0.1163 FIRE: 35 01:46:51 -14999.918285 0.1375 FIRE: 36 01:46:51 -14999.924480 0.0780 FIRE: 37 01:46:51 -14999.925574 0.0551 FIRE: 38 01:46:51 -14999.926484 0.0262 FIRE: 39 01:46:51 -14999.926550 0.0572 FIRE: 40 01:46:51 -14999.926663 0.0511 FIRE: 41 01:46:51 -14999.926858 0.0396 FIRE: 42 01:46:51 -14999.927082 0.0281 FIRE: 43 01:46:51 -14999.927289 0.0260 FIRE: 44 01:46:51 -14999.927455 0.0317 FIRE: 45 01:46:51 -14999.927598 0.0358 FIRE: 46 01:46:51 -14999.927758 0.0375 FIRE: 47 01:46:51 -14999.927994 0.0365 FIRE: 48 01:46:51 -14999.928331 0.0326 FIRE: 49 01:46:51 -14999.928754 0.0260 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -443.282179 Iterations: 392 Function evaluations: 716 Current VFE: -443.282179147 Energy of Supercell: -15030.0161381 Unrelaxed Cell Volume: 13105.3676445 Current Relaxed Cell Volume: 12890.6205327 Current Relaxation Volume: 214.747111845 Current Cell: [[2.89664788e+01 0.00000000e+00 0.00000000e+00] [2.11733754e-04 2.10954631e+01 0.00000000e+00] [1.53272053e-04 4.86035025e-04 2.10954628e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:47:43 -15451.388673 49.1496 FIRE: 1 01:47:43 -15488.584435 28.9080 FIRE: 2 01:47:43 -15518.123755 16.8642 FIRE: 3 01:47:43 -15542.591796 15.0813 FIRE: 4 01:47:43 -15563.339988 14.2727 FIRE: 5 01:47:43 -15581.071499 13.1718 FIRE: 6 01:47:43 -15596.156111 11.7690 FIRE: 7 01:47:43 -15608.807422 10.0965 FIRE: 8 01:47:43 -15619.203529 8.1920 FIRE: 9 01:47:43 -15627.501007 6.1125 FIRE: 10 01:47:43 -15633.857923 4.0575 FIRE: 11 01:47:44 -15638.440691 4.8677 FIRE: 12 01:47:44 -15641.420929 5.5632 FIRE: 13 01:47:44 -15642.979538 5.3361 FIRE: 14 01:47:44 -15643.314875 4.4749 FIRE: 15 01:47:44 -15647.234186 2.0201 FIRE: 16 01:47:44 -15647.989500 2.5243 FIRE: 17 01:47:44 -15648.403780 1.5601 FIRE: 18 01:47:44 -15648.728731 1.3234 FIRE: 19 01:47:44 -15648.787241 2.0015 FIRE: 20 01:47:44 -15648.833809 1.7934 FIRE: 21 01:47:44 -15648.908268 1.4095 FIRE: 22 01:47:44 -15648.982896 0.9102 FIRE: 23 01:47:44 -15649.035912 0.5821 FIRE: 24 01:47:44 -15649.065187 0.8236 FIRE: 25 01:47:44 -15649.087632 1.0291 FIRE: 26 01:47:44 -15649.121190 1.0973 FIRE: 27 01:47:44 -15649.177819 0.9910 FIRE: 28 01:47:44 -15649.250163 0.6862 FIRE: 29 01:47:44 -15649.313663 0.3989 FIRE: 30 01:47:44 -15649.350124 0.7466 FIRE: 31 01:47:44 -15649.374744 0.7504 FIRE: 32 01:47:44 -15649.403968 0.4826 FIRE: 33 01:47:44 -15649.417526 0.3222 FIRE: 34 01:47:44 -15649.420324 0.2836 FIRE: 35 01:47:44 -15649.424829 0.2193 FIRE: 36 01:47:44 -15649.429389 0.1401 FIRE: 37 01:47:44 -15649.432613 0.1332 FIRE: 38 01:47:44 -15649.434158 0.1741 FIRE: 39 01:47:44 -15649.434835 0.1912 FIRE: 40 01:47:44 -15649.435668 0.1829 FIRE: 41 01:47:44 -15649.437302 0.1481 FIRE: 42 01:47:44 -15649.439568 0.0941 FIRE: 43 01:47:44 -15649.441647 0.0833 FIRE: 44 01:47:44 -15649.442884 0.0846 FIRE: 45 01:47:44 -15649.443471 0.0942 FIRE: 46 01:47:44 -15649.443688 0.0840 FIRE: 47 01:47:44 -15649.444060 0.0695 FIRE: 48 01:47:44 -15649.444481 0.0521 FIRE: 49 01:47:44 -15649.444843 0.0356 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -665.435125 Iterations: 188 Function evaluations: 412 Current VFE: -665.435125487 Energy of Supercell: -15030.0161381 Unrelaxed Cell Volume: 13105.3676445 Current Relaxed Cell Volume: 12780.930687 Current Relaxation Volume: 324.436957524 Current Cell: [[2.94551610e+01 0.00000000e+00 0.00000000e+00] [2.16258458e-04 2.08305406e+01 0.00000000e+00] [1.58843201e-04 4.67824131e-04 2.08305404e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:48:13 -15673.541619 1.2783 FIRE: 1 01:48:13 -15673.592538 0.5374 FIRE: 2 01:48:13 -15673.610902 0.6166 FIRE: 3 01:48:13 -15673.618331 0.4496 FIRE: 4 01:48:13 -15673.625606 0.1832 FIRE: 5 01:48:13 -15673.627859 0.1523 FIRE: 6 01:48:13 -15673.628314 0.1372 FIRE: 7 01:48:13 -15673.629053 0.1099 FIRE: 8 01:48:13 -15673.629832 0.0917 FIRE: 9 01:48:13 -15673.630463 0.0740 FIRE: 10 01:48:13 -15673.630927 0.0980 FIRE: 11 01:48:13 -15673.631347 0.1152 FIRE: 12 01:48:13 -15673.631843 0.1149 FIRE: 13 01:48:13 -15673.632504 0.0965 FIRE: 14 01:48:13 -15673.633264 0.0619 FIRE: 15 01:48:13 -15673.634009 0.0627 FIRE: 16 01:48:13 -15673.634707 0.0489 FIRE: 17 01:48:13 -15673.635325 0.0378 FIRE: 18 01:48:13 -15673.635700 0.0503 FIRE: 19 01:48:13 -15673.635863 0.0488 FIRE: 20 01:48:13 -15673.635912 0.0430 FIRE: 21 01:48:14 -15673.635987 0.0322 FIRE: 22 01:48:14 -15673.636058 0.0186 FIRE: 23 01:48:14 -15673.636100 0.0207 FIRE: 24 01:48:14 -15673.636111 0.0249 FIRE: 25 01:48:14 -15673.636113 0.0241 FIRE: 26 01:48:14 -15673.636117 0.0227 FIRE: 27 01:48:14 -15673.636123 0.0205 FIRE: 28 01:48:14 -15673.636130 0.0178 FIRE: 29 01:48:14 -15673.636137 0.0146 FIRE: 30 01:48:14 -15673.636143 0.0111 FIRE: 31 01:48:14 -15673.636149 0.0075 FIRE: 32 01:48:14 -15673.636155 0.0057 FIRE: 33 01:48:14 -15673.636160 0.0058 FIRE: 34 01:48:14 -15673.636165 0.0073 FIRE: 35 01:48:14 -15673.636173 0.0083 FIRE: 36 01:48:14 -15673.636182 0.0082 FIRE: 37 01:48:14 -15673.636194 0.0067 FIRE: 38 01:48:14 -15673.636207 0.0041 FIRE: 39 01:48:14 -15673.636219 0.0042 FIRE: 40 01:48:14 -15673.636228 0.0050 FIRE: 41 01:48:14 -15673.636238 0.0059 FIRE: 42 01:48:14 -15673.636248 0.0040 FIRE: 43 01:48:14 -15673.636255 0.0031 FIRE: 44 01:48:14 -15673.636256 0.0070 FIRE: 45 01:48:14 -15673.636256 0.0064 FIRE: 46 01:48:14 -15673.636257 0.0053 FIRE: 47 01:48:14 -15673.636258 0.0037 FIRE: 48 01:48:14 -15673.636259 0.0021 FIRE: 49 01:48:14 -15673.636259 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -665.530168 Iterations: 471 Function evaluations: 810 Current VFE: -665.530167709 Energy of Supercell: -15030.0161381 Unrelaxed Cell Volume: 13105.3676445 Current Relaxed Cell Volume: 12780.8729421 Current Relaxation Volume: 324.49470239 Current Cell: [[ 2.94575282e+01 0.00000000e+00 0.00000000e+00] [-1.93344595e-05 2.08296573e+01 0.00000000e+00] [ 1.74189031e-04 4.48549949e-05 2.08296557e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 01:49:07 -15673.636661 0.0060 FIRE: 1 01:49:07 -15673.636663 0.0046 FIRE: 2 01:49:07 -15673.636665 0.0030 FIRE: 3 01:49:07 -15673.636665 0.0026 FIRE: 4 01:49:07 -15673.636665 0.0024 FIRE: 5 01:49:07 -15673.636666 0.0022 FIRE: 6 01:49:07 -15673.636666 0.0021 FIRE: 7 01:49:07 -15673.636666 0.0021 FIRE: 8 01:49:07 -15673.636666 0.0021 FIRE: 9 01:49:07 -15673.636667 0.0022 FIRE: 10 01:49:07 -15673.636667 0.0020 FIRE: 11 01:49:07 -15673.636667 0.0016 FIRE: 12 01:49:07 -15673.636668 0.0008 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: -665.530178 Iterations: 195 Function evaluations: 397 Current VFE: -665.53017762 Energy of Supercell: -15030.0161381 Unrelaxed Cell Volume: 13105.3676445 Current Relaxed Cell Volume: 12780.8731694 Current Relaxation Volume: 324.494475108 Current Cell: [[ 2.94575437e+01 0.00000000e+00 0.00000000e+00] [-3.34136579e-05 2.08296510e+01 0.00000000e+00] [ 3.15537326e-06 4.10206194e-05 2.08296513e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 01:49:33 -15673.636671 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -665.530178 Iterations: 207 Function evaluations: 433 Step Time Energy fmax FIRE: 0 01:49:59 -15673.636671 0.0010 FIRE: 1 01:49:59 -15673.636672 0.0008 FIRE: 2 01:49:59 -15673.636672 0.0005 FIRE: 3 01:49:59 -15673.636672 0.0003 FIRE: 4 01:49:59 -15673.636673 0.0003 FIRE: 5 01:49:59 -15673.636673 0.0002 FIRE: 6 01:49:59 -15673.636673 0.0002 FIRE: 7 01:49:59 -15673.636673 0.0003 FIRE: 8 01:49:59 -15673.636673 0.0002 FIRE: 9 01:49:59 -15673.636673 0.0001 FIRE: 10 01:49:59 -15673.636673 0.0002 FIRE: 11 01:49:59 -15673.636673 0.0002 FIRE: 12 01:49:59 -15673.636673 0.0002 FIRE: 13 01:49:59 -15673.636673 0.0001 FIRE: 14 01:49:59 -15673.636673 0.0001 FIRE: 15 01:49:59 -15673.636673 0.0001 FIRE: 16 01:49:59 -15673.636673 0.0001 FIRE: 17 01:49:59 -15673.636673 0.0001 FIRE: 18 01:49:59 -15673.636673 0.0001 FIRE: 19 01:49:59 -15673.636673 0.0001 Optimization terminated successfully. Current function value: -665.530179 Iterations: 262 Function evaluations: 556 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -665.530178968 Vacancy Formation Energy (unrelaxed): 21.9096445162 Unrelaxed Cell Volume: 13105.3676445 Relaxed Cell Volume: 12780.8731694 Relaxation Volume: 324.494475108 Relaxed Cell Vector: [29.457546880045996, -5.79308385376772e-07, 20.829649985116106, 5.633722568263608e-06, -1.0932882172835037e-06, 20.829649643584204] Unrelaxed Cell Vector: [23.57670283318, 0.0, 23.57670283318, 0.0, 0.0, 23.57670283318] Relaxed Cell: [[ 2.94575469e+01 0.00000000e+00 0.00000000e+00] [-5.79308385e-07 2.08296500e+01 0.00000000e+00] [ 5.63372257e-06 -1.09328822e-06 2.08296496e+01]] Unrelaxed Cell: [[23.57670283 0. 0. ] [ 0. 23.57670283 0. ] [ 0. 0. 23.57670283]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [21.90964451617947, 21.909644516224944, 21.90964451623222] Formation Energy By Size: [-227.52985422664824, -410.3656609111258, -665.530178968469] Relaxation Volume By Size: [118.69940376580143, 204.6062585093532, 324.4944751083931] [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: [21.90964452 21.90964452] Fitting Results: (array([ 2.19096445e+01, -1.34925533e-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: [-227.52985423 -410.36566091] Fitting Results: (array([ -661.51374702, 54247.98659869]), 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: [118.69940377 204.60625851] Fitting Results: (array([ 322.61017986, -25488.84701182]), 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: [21.90964452 21.90964452] Fitting Results: (array([ 2.19096445e+01, -4.24412256e-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: [-410.36566091 -665.53017897] Fitting Results: (array([ -1099.51077661, 148855.34499081]), 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: [204.60625851 324.49447511] Fitting Results: (array([ 528.3988435, -69939.1983574]), 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: [21.90964452 21.90964452 21.90964452] Fitting Results: (array([ 2.19096445e+01, -1.08090832e-08]), array([7.11192764e-23]), 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: [-227.52985423 -410.36566091 -665.53017897] Fitting Results: (array([ -857.86675184, 81709.09617832]), array([7440.91896857]), 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: [118.69940377 204.60625851 324.49447511] Fitting Results: (array([ 414.86473807, -38391.18346746]), array([1642.58229943]), 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: [21.90964452 21.90964452 21.90964452] Fitting Results: (array([ 2.19096445e+01, 4.53615700e-08, -2.39456274e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-227.52985423 -410.36566091 -665.53017897] Fitting Results: (array([-1.55870121e+03, 6.56260775e+05, -2.44932178e+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: [118.69940377 204.60625851 324.49447511] Fitting Results: (array([ 7.44145023e+02, -3.08338727e+05, 1.15079012e+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: [21.90964452 21.90964452 21.90964452] Fitting Results: (array([ 2.19096445e+01, 1.83843983e-08, -5.61346901e-07]), 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: [-227.52985423 -410.36566091 -665.53017897] Fitting Results: (array([-1.43270081e+03, 3.80319899e+05, -5.74183823e+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: [118.69940377 204.60625851 324.49447511] Fitting Results: (array([ 6.84944955e+02, -1.78690578e+05, 2.69774710e+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: [21.90964452 21.90964452 21.90964452] Fitting Results: (array([ 2.19096445e+01, 9.48056682e-09, -1.81908475e-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: [-227.52985423 -410.36566091 -665.53017897] Fitting Results: (array([-1.35065586e+03, 2.89245448e+05, -1.86068371e+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: [118.69940377 204.60625851 324.49447511] Fitting Results: (array([ 6.46396930e+02, -1.35900129e+05, 8.74224227e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([21.90964451628741, 21.909644516244594]) list([21.909644516268227]) list([21.909644516199698]) list([21.90964451621202]) list([21.909644516220048])] Formation Energy Fits By Size: [list([-661.5137470161773, -1099.510776609305]) list([-857.8667518351825]) list([-1558.701210860163]) list([-1432.700810824458]) list([-1350.6558623851793])] Relaxation Volume Fits By Size: [list([322.61017986038587, 528.3988434973113]) list([414.8647380712799]) list([744.1450231166681]) list([684.9449551044429]) list([646.396930445089])] [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" 21.909644516244594 "source-unit" "eV" "source-std-uncert-value" 1.348658771186483e-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" [ "bcc" ] } "host-a" { "source-value" 3.36810040474 "source-unit" "angstrom" } "host-b" { "source-value" 3.36810040474 "source-unit" "angstrom" } "host-c" { "source-value" 3.36810040474 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 21.909644516171383 "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" 3.36810040474 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.36810040474 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.36810040474 "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" [ "V" ] } } { "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" -1099.510776609305 "source-unit" "eV" "source-std-uncert-value" 459.19043425085806 } "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" 3.36810040474 "source-unit" "angstrom" } "host-b" { "source-value" 3.36810040474 "source-unit" "angstrom" } "host-c" { "source-value" 3.36810040474 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 21.909644516171383 "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" 3.36810040474 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.36810040474 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.36810040474 "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" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 528.3988434973113 "source-unit" "angstrom^3" "source-std-uncert-value" 215.74617961956764 } "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" 3.36810040474 "source-unit" "angstrom" } "host-b" { "source-value" 3.36810040474 "source-unit" "angstrom" } "host-c" { "source-value" 3.36810040474 "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" [ "V" ] } } ]