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: Co hcp IMD_EAM_Schopf_AlNiCo_A__MO_122703700223_002 [1.4020785168899998, 2.37408672174] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 7.01039258 0. 0. ] [-3.50519629 6.07117807 0. ] [ 0. 0. 11.87043361]] Unrelaxed Cell Vector: [7.010392584449999, -3.5051962922249995, 6.071178068635744, 0.0, 0.0, 11.870433608699999] Unrelaxed Cell Energy: -7033.12826975 Energy of Unrelaxed Cell With Vacancy: -7033.12826975 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:00 -6971.674347 30.6937 FIRE: 1 22:30:00 -6969.389017 8.7119 FIRE: 2 22:30:00 -6972.371259 12.6816 FIRE: 3 22:30:00 -6972.651632 5.5173 FIRE: 4 22:30:00 -6971.188320 5.3708 FIRE: 5 22:30:00 -6971.346153 4.4852 FIRE: 6 22:30:00 -6971.605662 2.8731 FIRE: 7 22:30:00 -6971.883148 1.0402 FIRE: 8 22:30:01 -6972.106645 1.2795 FIRE: 9 22:30:01 -6972.104497 1.2311 FIRE: 10 22:30:01 -6972.100157 1.1366 FIRE: 11 22:30:01 -6972.093561 0.9995 FIRE: 12 22:30:01 -6972.084674 0.8326 FIRE: 13 22:30:01 -6972.073545 0.6808 FIRE: 14 22:30:01 -6972.060399 0.5987 FIRE: 15 22:30:01 -6972.045754 0.5136 FIRE: 16 22:30:01 -6972.028838 0.4220 FIRE: 17 22:30:01 -6972.010870 0.4545 FIRE: 18 22:30:01 -6971.993854 0.5795 FIRE: 19 22:30:01 -6971.980113 0.6376 FIRE: 20 22:30:01 -6971.971772 0.5949 FIRE: 21 22:30:01 -6971.969951 0.4298 FIRE: 22 22:30:01 -6971.973919 0.1614 FIRE: 23 22:30:02 -6971.979939 0.2079 FIRE: 24 22:30:02 -6971.978464 0.3994 FIRE: 25 22:30:02 -6971.977404 0.3763 FIRE: 26 22:30:02 -6971.975317 0.3314 FIRE: 27 22:30:02 -6971.972268 0.2676 FIRE: 28 22:30:02 -6971.968368 0.1887 FIRE: 29 22:30:02 -6971.963775 0.0988 FIRE: 30 22:30:02 -6971.958731 0.0412 FIRE: 31 22:30:02 -6971.953794 0.0909 FIRE: 32 22:30:02 -6971.953842 0.0897 FIRE: 33 22:30:02 -6971.953937 0.0873 FIRE: 34 22:30:02 -6971.954078 0.0838 FIRE: 35 22:30:02 -6971.954262 0.0792 FIRE: 36 22:30:02 -6971.954485 0.0737 FIRE: 37 22:30:02 -6971.954744 0.0672 FIRE: 38 22:30:02 -6971.955034 0.0601 FIRE: 39 22:30:02 -6971.955382 0.0516 FIRE: 40 22:30:03 -6971.955791 0.0419 FIRE: 41 22:30:03 -6971.956256 0.0315 FIRE: 42 22:30:03 -6971.956761 0.0287 FIRE: 43 22:30:03 -6971.957266 0.0273 FIRE: 44 22:30:03 -6971.957720 0.0309 FIRE: 45 22:30:03 -6971.958057 0.0336 FIRE: 46 22:30:03 -6971.958206 0.0385 FIRE: 47 22:30:03 -6971.958092 0.0388 FIRE: 48 22:30:03 -6971.957644 0.0332 FIRE: 49 22:30:03 -6971.956808 0.0252 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -18.721660 Iterations: 208 Function evaluations: 430 Current VFE: -18.7216603607 Energy of Supercell: -7033.12826975 Unrelaxed Cell Volume: 505.22158108 Current Relaxed Cell Volume: 484.154228943 Current Relaxation Volume: 21.0673521375 Current Cell: [[ 6.97967420e+00 0.00000000e+00 0.00000000e+00] [-3.48983717e+00 6.04457482e+00 0.00000000e+00] [ 3.54134510e-04 1.92710821e-04 1.14757960e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:01 -7023.717417 3.7345 FIRE: 1 22:31:01 -7019.634427 41.2369 FIRE: 2 22:31:01 -7017.078722 39.8120 FIRE: 3 22:31:01 -7023.572777 12.3043 FIRE: 4 22:31:01 -7021.305844 27.9521 FIRE: 5 22:31:02 -7022.430335 22.0244 FIRE: 6 22:31:02 -7023.759216 11.7629 FIRE: 7 22:31:02 -7024.208711 1.6016 FIRE: 8 22:31:02 -7024.205119 1.5316 FIRE: 9 22:31:02 -7024.197870 1.3962 FIRE: 10 22:31:02 -7024.186850 1.2031 FIRE: 11 22:31:02 -7024.171947 0.9646 FIRE: 12 22:31:02 -7024.153124 0.7046 FIRE: 13 22:31:02 -7024.130513 0.5528 FIRE: 14 22:31:02 -7024.104609 0.4586 FIRE: 15 22:31:02 -7024.073867 0.4249 FIRE: 16 22:31:02 -7024.040945 0.5804 FIRE: 17 22:31:03 -7024.041157 0.5690 FIRE: 18 22:31:03 -7024.041576 0.5480 FIRE: 19 22:31:03 -7024.042188 0.5169 FIRE: 20 22:31:03 -7024.042972 0.4764 FIRE: 21 22:31:03 -7024.043905 0.4268 FIRE: 22 22:31:03 -7024.044960 0.3694 FIRE: 23 22:31:03 -7024.046105 0.3063 FIRE: 24 22:31:03 -7024.047433 0.2359 FIRE: 25 22:31:03 -7024.048911 0.2301 FIRE: 26 22:31:03 -7024.050476 0.2204 FIRE: 27 22:31:03 -7024.051986 0.2046 FIRE: 28 22:31:03 -7024.053207 0.1807 FIRE: 29 22:31:03 -7024.053924 0.2302 FIRE: 30 22:31:03 -7024.053859 0.2270 FIRE: 31 22:31:04 -7024.053729 0.2207 FIRE: 32 22:31:04 -7024.053534 0.2112 FIRE: 33 22:31:04 -7024.053274 0.1989 FIRE: 34 22:31:04 -7024.052952 0.1838 FIRE: 35 22:31:04 -7024.052567 0.1664 FIRE: 36 22:31:04 -7024.052121 0.1467 FIRE: 37 22:31:04 -7024.051558 0.1231 FIRE: 38 22:31:04 -7024.050856 0.1106 FIRE: 39 22:31:04 -7024.049989 0.1008 FIRE: 40 22:31:04 -7024.048936 0.0894 FIRE: 41 22:31:04 -7024.047695 0.0766 FIRE: 42 22:31:04 -7024.046305 0.0630 FIRE: 43 22:31:05 -7024.044842 0.0835 FIRE: 44 22:31:05 -7024.043395 0.0999 FIRE: 45 22:31:05 -7024.042062 0.1028 FIRE: 46 22:31:05 -7024.040947 0.0896 FIRE: 47 22:31:05 -7024.040165 0.0605 FIRE: 48 22:31:05 -7024.039860 0.0277 FIRE: 49 22:31:05 -7024.040243 0.0492 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -19.044876 Iterations: 392 Function evaluations: 715 Current VFE: -19.0448764912 Energy of Supercell: -7033.12826975 Unrelaxed Cell Volume: 505.22158108 Current Relaxed Cell Volume: 484.144545053 Current Relaxation Volume: 21.0770360276 Current Cell: [[ 6.97989652e+00 0.00000000e+00 0.00000000e+00] [-3.48994843e+00 6.04476805e+00 0.00000000e+00] [ 6.96916559e-05 2.62142650e-04 1.14748342e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:43 -7024.040633 0.0535 FIRE: 1 22:32:43 -7024.051118 0.5767 FIRE: 2 22:32:43 -7024.023312 1.3487 FIRE: 3 22:32:43 -7024.038058 0.2113 FIRE: 4 22:32:43 -7024.040649 1.1015 FIRE: 5 22:32:43 -7024.042101 0.8689 FIRE: 6 22:32:43 -7024.043373 0.4546 FIRE: 7 22:32:43 -7024.042496 0.0605 FIRE: 8 22:32:43 -7024.042484 0.0574 FIRE: 9 22:32:43 -7024.042461 0.0514 FIRE: 10 22:32:43 -7024.042426 0.0428 FIRE: 11 22:32:44 -7024.042379 0.0321 FIRE: 12 22:32:44 -7024.042320 0.0197 FIRE: 13 22:32:44 -7024.042246 0.0067 FIRE: 14 22:32:44 -7024.042148 0.0078 FIRE: 15 22:32:44 -7024.042147 0.0077 FIRE: 16 22:32:44 -7024.042145 0.0075 FIRE: 17 22:32:44 -7024.042142 0.0072 FIRE: 18 22:32:44 -7024.042138 0.0068 FIRE: 19 22:32:44 -7024.042134 0.0064 FIRE: 20 22:32:44 -7024.042129 0.0058 FIRE: 21 22:32:44 -7024.042122 0.0052 FIRE: 22 22:32:44 -7024.042115 0.0045 FIRE: 23 22:32:44 -7024.042106 0.0036 FIRE: 24 22:32:44 -7024.042094 0.0026 FIRE: 25 22:32:45 -7024.042081 0.0016 FIRE: 26 22:32:45 -7024.042067 0.0016 FIRE: 27 22:32:45 -7024.042051 0.0023 FIRE: 28 22:32:45 -7024.042036 0.0027 FIRE: 29 22:32:45 -7024.042036 0.0027 FIRE: 30 22:32:45 -7024.042036 0.0026 FIRE: 31 22:32:45 -7024.042037 0.0026 FIRE: 32 22:32:45 -7024.042038 0.0025 FIRE: 33 22:32:45 -7024.042039 0.0024 FIRE: 34 22:32:45 -7024.042040 0.0023 FIRE: 35 22:32:45 -7024.042041 0.0021 FIRE: 36 22:32:45 -7024.042042 0.0016 FIRE: 37 22:32:46 -7024.042044 0.0017 FIRE: 38 22:32:46 -7024.042047 0.0019 FIRE: 39 22:32:46 -7024.042049 0.0019 FIRE: 40 22:32:46 -7024.042052 0.0019 FIRE: 41 22:32:46 -7024.042055 0.0018 FIRE: 42 22:32:46 -7024.042058 0.0019 FIRE: 43 22:32:46 -7024.042061 0.0019 FIRE: 44 22:32:46 -7024.042065 0.0013 FIRE: 45 22:32:46 -7024.042068 0.0013 FIRE: 46 22:32:46 -7024.042072 0.0019 FIRE: 47 22:32:46 -7024.042074 0.0019 FIRE: 48 22:32:46 -7024.042077 0.0020 FIRE: 49 22:32:46 -7024.042080 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -19.046326 Iterations: 282 Function evaluations: 530 Current VFE: -19.0463260883 Energy of Supercell: -7033.12826975 Unrelaxed Cell Volume: 505.22158108 Current Relaxed Cell Volume: 484.144399098 Current Relaxation Volume: 21.0771819825 Current Cell: [[ 6.97989947e+00 0.00000000e+00 0.00000000e+00] [-3.48994947e+00 6.04477072e+00 0.00000000e+00] [ 1.29618320e-06 7.53260670e-06 1.14748208e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:56 -7024.042083 0.0030 FIRE: 1 22:33:56 -7024.042125 0.0208 FIRE: 2 22:33:56 -7024.042058 0.0379 FIRE: 3 22:33:56 -7024.042098 0.0101 FIRE: 4 22:33:56 -7024.042133 0.0250 FIRE: 5 22:33:56 -7024.042128 0.0203 FIRE: 6 22:33:57 -7024.042118 0.0119 FIRE: 7 22:33:57 -7024.042105 0.0022 FIRE: 8 22:33:57 -7024.042089 0.0091 FIRE: 9 22:33:57 -7024.042090 0.0086 FIRE: 10 22:33:57 -7024.042091 0.0078 FIRE: 11 22:33:57 -7024.042092 0.0066 FIRE: 12 22:33:57 -7024.042094 0.0050 FIRE: 13 22:33:57 -7024.042096 0.0033 FIRE: 14 22:33:57 -7024.042098 0.0019 FIRE: 15 22:33:57 -7024.042101 0.0020 FIRE: 16 22:33:57 -7024.042101 0.0020 FIRE: 17 22:33:57 -7024.042101 0.0020 FIRE: 18 22:33:58 -7024.042101 0.0019 FIRE: 19 22:33:58 -7024.042101 0.0018 FIRE: 20 22:33:58 -7024.042101 0.0018 FIRE: 21 22:33:58 -7024.042101 0.0016 FIRE: 22 22:33:58 -7024.042101 0.0015 FIRE: 23 22:33:58 -7024.042101 0.0014 FIRE: 24 22:33:58 -7024.042101 0.0012 FIRE: 25 22:33:58 -7024.042101 0.0010 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: -19.046345 Iterations: 171 Function evaluations: 361 Current VFE: -19.0463447076 Energy of Supercell: -7033.12826975 Unrelaxed Cell Volume: 505.22158108 Current Relaxed Cell Volume: 484.144412225 Current Relaxation Volume: 21.0771688553 Current Cell: [[ 6.97989982e+00 0.00000000e+00 0.00000000e+00] [-3.48994996e+00 6.04477084e+00 0.00000000e+00] [ 1.34468874e-06 7.33764833e-06 1.14748203e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:47 -7024.042101 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -19.046345 Iterations: 159 Function evaluations: 344 Step Time Energy fmax FIRE: 0 22:35:27 -7024.042101 0.0010 FIRE: 1 22:35:27 -7024.042104 0.0097 FIRE: 2 22:35:27 -7024.042079 0.0155 FIRE: 3 22:35:27 -7024.042088 0.0055 FIRE: 4 22:35:27 -7024.042102 0.0104 FIRE: 5 22:35:27 -7024.042102 0.0087 FIRE: 6 22:35:27 -7024.042102 0.0056 FIRE: 7 22:35:27 -7024.042101 0.0009 FIRE: 8 22:35:27 -7024.042101 0.0009 FIRE: 9 22:35:27 -7024.042101 0.0016 FIRE: 10 22:35:27 -7024.042101 0.0016 FIRE: 11 22:35:27 -7024.042101 0.0008 FIRE: 12 22:35:27 -7024.042101 0.0008 FIRE: 13 22:35:27 -7024.042101 0.0008 FIRE: 14 22:35:27 -7024.042101 0.0008 FIRE: 15 22:35:27 -7024.042101 0.0016 FIRE: 16 22:35:27 -7024.042101 0.0008 FIRE: 17 22:35:28 -7024.042101 0.0016 FIRE: 18 22:35:28 -7024.042101 0.0016 FIRE: 19 22:35:28 -7024.042101 0.0016 Optimization terminated successfully. Current function value: -19.046344 Iterations: 179 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -19.0463444483 Vacancy Formation Energy (unrelaxed): 33.3214093963 Unrelaxed Cell Volume: 505.22158108 Relaxed Cell Volume: 484.144412225 Relaxation Volume: 21.0771688553 Relaxed Cell Vector: [6.979899816568066, -3.48994996446505, 6.044770838833621, 1.3446886631537543e-06, 7.7045285664656e-06, 11.47482031149398] Unrelaxed Cell Vector: [7.010392584449999, -3.5051962922249995, 6.071178068635744, 0.0, 0.0, 11.870433608699999] Relaxed Cell: [[ 6.97989982e+00 0.00000000e+00 0.00000000e+00] [-3.48994996e+00 6.04477084e+00 0.00000000e+00] [ 1.34468866e-06 7.70452857e-06 1.14748203e+01]] Unrelaxed Cell: [[ 7.01039258 0. 0. ] [-3.50519629 6.07117807 0. ] [ 0. 0. 11.87043361]] Supercell Size: 6 Unrelaxed Cell: [[ 8.4124711 0. 0. ] [-4.20623555 7.28541368 0. ] [ 0. 0. 14.24452033]] Unrelaxed Cell Vector: [8.41247110134, -4.20623555067, 7.285413682362893, 0.0, 0.0, 14.24452033044] Unrelaxed Cell Energy: -12153.2456501 Energy of Unrelaxed Cell With Vacancy: -12153.2456501 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:36:02 -12091.829478 30.7402 FIRE: 1 22:36:02 -12089.380424 8.7089 FIRE: 2 22:36:02 -12092.695035 12.8439 FIRE: 3 22:36:02 -12092.859384 5.5598 FIRE: 4 22:36:02 -12091.288175 5.4374 FIRE: 5 22:36:02 -12091.444801 4.5200 FIRE: 6 22:36:02 -12091.701454 2.8486 FIRE: 7 22:36:02 -12091.974021 0.8346 FIRE: 8 22:36:02 -12092.190553 1.3962 FIRE: 9 22:36:02 -12092.188070 1.3400 FIRE: 10 22:36:02 -12092.183055 1.2284 FIRE: 11 22:36:02 -12092.175439 1.0710 FIRE: 12 22:36:02 -12092.165171 0.8712 FIRE: 13 22:36:02 -12092.152317 0.6472 FIRE: 14 22:36:02 -12092.137146 0.5271 FIRE: 15 22:36:02 -12092.120259 0.4399 FIRE: 16 22:36:02 -12092.100851 0.3627 FIRE: 17 22:36:02 -12092.080406 0.4559 FIRE: 18 22:36:02 -12092.061215 0.6144 FIRE: 19 22:36:03 -12092.045916 0.6856 FIRE: 20 22:36:03 -12092.036880 0.6363 FIRE: 21 22:36:03 -12092.035513 0.4465 FIRE: 22 22:36:03 -12092.041371 0.1883 FIRE: 23 22:36:03 -12092.051068 0.2226 FIRE: 24 22:36:03 -12092.056745 0.4495 FIRE: 25 22:36:03 -12092.052083 0.4221 FIRE: 26 22:36:03 -12092.032630 0.2213 FIRE: 27 22:36:03 -12092.031674 0.2060 FIRE: 28 22:36:03 -12092.029835 0.1766 FIRE: 29 22:36:03 -12092.027271 0.1357 FIRE: 30 22:36:04 -12092.024229 0.0899 FIRE: 31 22:36:04 -12092.021091 0.0733 FIRE: 32 22:36:04 -12092.018423 0.0582 FIRE: 33 22:36:04 -12092.016794 0.0866 FIRE: 34 22:36:04 -12092.016503 0.1003 FIRE: 35 22:36:04 -12092.017976 0.0952 FIRE: 36 22:36:04 -12092.021470 0.0691 FIRE: 37 22:36:04 -12092.026951 0.0371 FIRE: 38 22:36:04 -12092.033746 0.0339 FIRE: 39 22:36:04 -12092.033655 0.0319 FIRE: 40 22:36:04 -12092.033477 0.0279 FIRE: 41 22:36:04 -12092.033213 0.0250 FIRE: 42 22:36:05 -12092.032869 0.0232 FIRE: 43 22:36:05 -12092.032453 0.0211 FIRE: 44 22:36:05 -12092.031973 0.0186 FIRE: 45 22:36:05 -12092.031444 0.0159 FIRE: 46 22:36:05 -12092.030820 0.0160 FIRE: 47 22:36:05 -12092.030115 0.0187 FIRE: 48 22:36:05 -12092.029356 0.0178 FIRE: 49 22:36:05 -12092.028583 0.0127 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -56.339064 Iterations: 228 Function evaluations: 464 Current VFE: -56.3390644491 Energy of Supercell: -12153.2456501 Unrelaxed Cell Volume: 873.022892107 Current Relaxed Cell Volume: 836.777473316 Current Relaxation Volume: 36.245418791 Current Cell: [[ 8.37606498e+00 0.00000000e+00 0.00000000e+00] [-4.18803286e+00 7.25388526e+00 0.00000000e+00] [ 4.04573468e-04 1.73558775e-04 1.37720712e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:37:16 -12181.452201 3.7294 FIRE: 1 22:37:17 -12177.394630 41.2475 FIRE: 2 22:37:17 -12174.803149 39.9330 FIRE: 3 22:37:17 -12181.331900 12.2042 FIRE: 4 22:37:18 -12178.996421 28.2358 FIRE: 5 22:37:18 -12180.154025 22.2229 FIRE: 6 22:37:18 -12181.518572 11.8298 FIRE: 7 22:37:18 -12181.975340 1.7149 FIRE: 8 22:37:19 -12181.971555 1.6382 FIRE: 9 22:37:19 -12181.963860 1.4895 FIRE: 10 22:37:19 -12181.952043 1.2758 FIRE: 11 22:37:19 -12181.935878 1.0126 FIRE: 12 22:37:20 -12181.915235 0.7291 FIRE: 13 22:37:20 -12181.890186 0.5705 FIRE: 14 22:37:20 -12181.861304 0.4657 FIRE: 15 22:37:21 -12181.827350 0.4761 FIRE: 16 22:37:21 -12181.827291 0.4693 FIRE: 17 22:37:21 -12181.827169 0.4558 FIRE: 18 22:37:21 -12181.826980 0.4357 FIRE: 19 22:37:22 -12181.826716 0.4095 FIRE: 20 22:37:22 -12181.826367 0.3778 FIRE: 21 22:37:22 -12181.825920 0.3413 FIRE: 22 22:37:22 -12181.825360 0.3335 FIRE: 23 22:37:23 -12181.824590 0.3281 FIRE: 24 22:37:23 -12181.823535 0.3203 FIRE: 25 22:37:23 -12181.822088 0.3092 FIRE: 26 22:37:24 -12181.820130 0.2932 FIRE: 27 22:37:24 -12181.817538 0.2703 FIRE: 28 22:37:24 -12181.814192 0.2385 FIRE: 29 22:37:24 -12181.810052 0.1964 FIRE: 30 22:37:25 -12181.805145 0.2020 FIRE: 31 22:37:25 -12181.799543 0.1892 FIRE: 32 22:37:25 -12181.793371 0.1394 FIRE: 33 22:37:26 -12181.786906 0.0668 FIRE: 34 22:37:26 -12181.786960 0.0659 FIRE: 35 22:37:26 -12181.787066 0.0641 FIRE: 36 22:37:27 -12181.787226 0.0614 FIRE: 37 22:37:27 -12181.787440 0.0579 FIRE: 38 22:37:27 -12181.787710 0.0536 FIRE: 39 22:37:27 -12181.788038 0.0485 FIRE: 40 22:37:28 -12181.788426 0.0427 FIRE: 41 22:37:28 -12181.788927 0.0357 FIRE: 42 22:37:28 -12181.789572 0.0318 FIRE: 43 22:37:29 -12181.790395 0.0280 FIRE: 44 22:37:29 -12181.791431 0.0235 FIRE: 45 22:37:29 -12181.792699 0.0221 FIRE: 46 22:37:29 -12181.794175 0.0196 FIRE: 47 22:37:30 -12181.795755 0.0281 FIRE: 48 22:37:30 -12181.795748 0.0278 FIRE: 49 22:37:30 -12181.795734 0.0272 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -56.682806 Iterations: 562 Function evaluations: 969 Current VFE: -56.6828056855 Energy of Supercell: -12153.2456501 Unrelaxed Cell Volume: 873.022892107 Current Relaxed Cell Volume: 836.766253797 Current Relaxation Volume: 36.2566383101 Current Cell: [[ 8.37622272e+00 0.00000000e+00 0.00000000e+00] [-4.18811132e+00 7.25402202e+00 0.00000000e+00] [ 6.94336615e-06 2.08947277e-06 1.37713676e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:44:04 -12181.795943 0.0258 FIRE: 1 22:44:04 -12181.793269 0.1533 FIRE: 2 22:44:05 -12181.782770 0.2410 FIRE: 3 22:44:05 -12181.790268 0.0812 FIRE: 4 22:44:05 -12181.799536 0.1324 FIRE: 5 22:44:05 -12181.798540 0.1102 FIRE: 6 22:44:06 -12181.796685 0.0693 FIRE: 7 22:44:06 -12181.794255 0.0167 FIRE: 8 22:44:06 -12181.791638 0.0383 FIRE: 9 22:44:06 -12181.791711 0.0367 FIRE: 10 22:44:06 -12181.791855 0.0336 FIRE: 11 22:44:07 -12181.792064 0.0290 FIRE: 12 22:44:07 -12181.792327 0.0232 FIRE: 13 22:44:07 -12181.792636 0.0164 FIRE: 14 22:44:07 -12181.792978 0.0088 FIRE: 15 22:44:08 -12181.793341 0.0012 FIRE: 16 22:44:08 -12181.793733 0.0073 FIRE: 17 22:44:08 -12181.793730 0.0073 FIRE: 18 22:44:08 -12181.793722 0.0071 FIRE: 19 22:44:08 -12181.793712 0.0068 FIRE: 20 22:44:09 -12181.793697 0.0064 FIRE: 21 22:44:09 -12181.793680 0.0060 FIRE: 22 22:44:09 -12181.793659 0.0055 FIRE: 23 22:44:09 -12181.793636 0.0049 FIRE: 24 22:44:10 -12181.793608 0.0042 FIRE: 25 22:44:10 -12181.793573 0.0033 FIRE: 26 22:44:10 -12181.793532 0.0023 FIRE: 27 22:44:10 -12181.793484 0.0012 FIRE: 28 22:44:10 -12181.793432 0.0014 FIRE: 29 22:44:11 -12181.793432 0.0013 FIRE: 30 22:44:11 -12181.793433 0.0013 FIRE: 31 22:44:11 -12181.793433 0.0013 FIRE: 32 22:44:11 -12181.793433 0.0013 FIRE: 33 22:44:12 -12181.793434 0.0012 FIRE: 34 22:44:12 -12181.793434 0.0012 FIRE: 35 22:44:12 -12181.793435 0.0011 FIRE: 36 22:44:12 -12181.793435 0.0011 FIRE: 37 22:44:13 -12181.793436 0.0010 FIRE: 38 22:44:13 -12181.793437 0.0006 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -56.680300 Iterations: 182 Function evaluations: 374 Current VFE: -56.680300094 Energy of Supercell: -12153.2456501 Unrelaxed Cell Volume: 873.022892107 Current Relaxed Cell Volume: 836.76608425 Current Relaxation Volume: 36.2568078574 Current Cell: [[ 8.37622388e+00 0.00000000e+00 0.00000000e+00] [-4.18811218e+00 7.25402244e+00 0.00000000e+00] [ 6.86825098e-06 2.15001421e-06 1.37713621e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:46:59 -12181.793437 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -56.680300 Iterations: 165 Function evaluations: 347 Step Time Energy fmax FIRE: 0 22:49:34 -12181.793437 0.0006 FIRE: 1 22:49:34 -12181.793468 0.0049 FIRE: 2 22:49:34 -12181.793413 0.0065 FIRE: 3 22:49:34 -12181.793411 0.0027 FIRE: 4 22:49:35 -12181.793426 0.0040 FIRE: 5 22:49:35 -12181.793433 0.0034 FIRE: 6 22:49:35 -12181.793445 0.0023 FIRE: 7 22:49:35 -12181.793459 0.0005 FIRE: 8 22:49:36 -12181.793458 0.0005 FIRE: 9 22:49:36 -12181.793457 0.0005 FIRE: 10 22:49:36 -12181.793456 0.0004 FIRE: 11 22:49:36 -12181.793455 0.0004 FIRE: 12 22:49:36 -12181.793453 0.0003 FIRE: 13 22:49:37 -12181.793451 0.0003 FIRE: 14 22:49:37 -12181.793449 0.0002 FIRE: 15 22:49:37 -12181.793446 0.0001 FIRE: 16 22:49:37 -12181.793444 0.0001 FIRE: 17 22:49:38 -12181.793441 0.0001 FIRE: 18 22:49:38 -12181.793438 0.0014 FIRE: 19 22:49:38 -12181.793438 0.0014 Optimization terminated successfully. Current function value: -56.680302 Iterations: 210 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -56.6803016468 Vacancy Formation Energy (unrelaxed): 33.2836589262 Unrelaxed Cell Volume: 873.022892107 Relaxed Cell Volume: 836.76608425 Relaxation Volume: 36.2568078574 Relaxed Cell Vector: [8.376223443767127, -4.188111900425108, 7.254022568863144, 6.987143199313114e-06, 2.1887999057230096e-06, 13.771362178516345] Unrelaxed Cell Vector: [8.41247110134, -4.20623555067, 7.285413682362893, 0.0, 0.0, 14.24452033044] Relaxed Cell: [[ 8.37622344e+00 0.00000000e+00 0.00000000e+00] [-4.18811190e+00 7.25402257e+00 0.00000000e+00] [ 6.98714320e-06 2.18879991e-06 1.37713622e+01]] Unrelaxed Cell: [[ 8.4124711 0. 0. ] [-4.20623555 7.28541368 0. ] [ 0. 0. 14.24452033]] Supercell Size: 7 Unrelaxed Cell: [[ 9.81454962 0. 0. ] [-4.90727481 8.4996493 0. ] [ 0. 0. 16.61860705]] Unrelaxed Cell Vector: [9.814549618229998, -4.907274809114999, 8.499649296090041, 0.0, 0.0, 16.61860705218] Unrelaxed Cell Energy: -19298.9039722 Energy of Unrelaxed Cell With Vacancy: -19298.9039722 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:52:33 -19237.487800 30.7217 FIRE: 1 22:52:33 -19235.071813 8.7160 FIRE: 2 22:52:33 -19238.332906 12.8399 FIRE: 3 22:52:33 -19238.543263 5.5785 FIRE: 4 22:52:33 -19237.005021 5.3842 FIRE: 5 22:52:34 -19237.160115 4.4739 FIRE: 6 22:52:34 -19237.412282 2.8105 FIRE: 7 22:52:34 -19237.675492 0.9074 FIRE: 8 22:52:34 -19237.876396 1.4198 FIRE: 9 22:52:34 -19237.873713 1.3637 FIRE: 10 22:52:35 -19237.868288 1.2542 FIRE: 11 22:52:35 -19237.860024 1.0961 FIRE: 12 22:52:35 -19237.848838 0.8921 FIRE: 13 22:52:35 -19237.834765 0.6651 FIRE: 14 22:52:35 -19237.818035 0.5005 FIRE: 15 22:52:36 -19237.799210 0.4129 FIRE: 16 22:52:36 -19237.777207 0.3413 FIRE: 17 22:52:36 -19237.753463 0.4192 FIRE: 18 22:52:36 -19237.730309 0.5866 FIRE: 19 22:52:36 -19237.710476 0.6649 FIRE: 20 22:52:36 -19237.696422 0.6233 FIRE: 21 22:52:37 -19237.689656 0.4447 FIRE: 22 22:52:37 -19237.689984 0.1827 FIRE: 23 22:52:37 -19237.694484 0.2133 FIRE: 24 22:52:37 -19237.696936 0.4401 FIRE: 25 22:52:37 -19237.692511 0.4367 FIRE: 26 22:52:38 -19237.677948 0.2850 FIRE: 27 22:52:38 -19237.654233 0.2301 FIRE: 28 22:52:38 -19237.655507 0.2027 FIRE: 29 22:52:38 -19237.657932 0.1741 FIRE: 30 22:52:38 -19237.661319 0.1438 FIRE: 31 22:52:39 -19237.665431 0.1146 FIRE: 32 22:52:39 -19237.669988 0.1189 FIRE: 33 22:52:39 -19237.674680 0.1150 FIRE: 34 22:52:39 -19237.679217 0.1165 FIRE: 35 22:52:39 -19237.683836 0.1152 FIRE: 36 22:52:40 -19237.688301 0.0814 FIRE: 37 22:52:40 -19237.692342 0.0198 FIRE: 38 22:52:40 -19237.695695 0.0602 FIRE: 39 22:52:40 -19237.695679 0.0567 FIRE: 40 22:52:40 -19237.695643 0.0499 FIRE: 41 22:52:41 -19237.695576 0.0403 FIRE: 42 22:52:41 -19237.695465 0.0287 FIRE: 43 22:52:41 -19237.695288 0.0167 FIRE: 44 22:52:41 -19237.695019 0.0183 FIRE: 45 22:52:41 -19237.694634 0.0202 FIRE: 46 22:52:41 -19237.694066 0.0251 FIRE: 47 22:52:42 -19237.693280 0.0298 FIRE: 48 22:52:42 -19237.692257 0.0305 FIRE: 49 22:52:42 -19237.690987 0.0247 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -108.905122 Iterations: 237 Function evaluations: 483 Current VFE: -108.905121991 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.91489076 Current Relaxation Volume: 57.4131277215 Current Cell: [[ 9.77242949e+00 0.00000000e+00 0.00000000e+00] [-4.88621510e+00 8.46317195e+00 0.00000000e+00] [ 1.75616277e-04 4.15947031e-04 1.60679865e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:54:51 -19379.676581 3.7423 FIRE: 1 22:54:51 -19375.575933 41.4977 FIRE: 2 22:54:51 -19373.068277 39.9918 FIRE: 3 22:54:51 -19379.577322 12.1666 FIRE: 4 22:54:51 -19377.193186 28.4181 FIRE: 5 22:54:51 -19378.364343 22.3498 FIRE: 6 22:54:52 -19379.744369 11.8658 FIRE: 7 22:54:52 -19380.206599 1.7422 FIRE: 8 22:54:52 -19380.202916 1.6611 FIRE: 9 22:54:52 -19380.195423 1.5055 FIRE: 10 22:54:52 -19380.183900 1.2878 FIRE: 11 22:54:52 -19380.168111 1.0212 FIRE: 12 22:54:52 -19380.147892 0.7256 FIRE: 13 22:54:52 -19380.123265 0.5823 FIRE: 14 22:54:52 -19380.094768 0.4723 FIRE: 15 22:54:52 -19380.061069 0.4909 FIRE: 16 22:54:52 -19380.060989 0.4838 FIRE: 17 22:54:52 -19380.060828 0.4697 FIRE: 18 22:54:52 -19380.060580 0.4488 FIRE: 19 22:54:52 -19380.060239 0.4216 FIRE: 20 22:54:52 -19380.059797 0.3878 FIRE: 21 22:54:53 -19380.059240 0.3497 FIRE: 22 22:54:53 -19380.058557 0.3396 FIRE: 23 22:54:53 -19380.057640 0.3347 FIRE: 24 22:54:53 -19380.056409 0.3276 FIRE: 25 22:54:53 -19380.054765 0.3162 FIRE: 26 22:54:53 -19380.052583 0.3000 FIRE: 27 22:54:53 -19380.049746 0.2772 FIRE: 28 22:54:53 -19380.046160 0.2467 FIRE: 29 22:54:53 -19380.041795 0.2055 FIRE: 30 22:54:53 -19380.036695 0.2110 FIRE: 31 22:54:53 -19380.030938 0.1988 FIRE: 32 22:54:53 -19380.024649 0.1469 FIRE: 33 22:54:53 -19380.018068 0.0603 FIRE: 34 22:54:53 -19380.018111 0.0594 FIRE: 35 22:54:53 -19380.018197 0.0578 FIRE: 36 22:54:54 -19380.018326 0.0555 FIRE: 37 22:54:54 -19380.018498 0.0524 FIRE: 38 22:54:54 -19380.018713 0.0485 FIRE: 39 22:54:54 -19380.018973 0.0440 FIRE: 40 22:54:54 -19380.019279 0.0388 FIRE: 41 22:54:54 -19380.019672 0.0357 FIRE: 42 22:54:54 -19380.020172 0.0325 FIRE: 43 22:54:54 -19380.020795 0.0286 FIRE: 44 22:54:54 -19380.021558 0.0240 FIRE: 45 22:54:54 -19380.022465 0.0227 FIRE: 46 22:54:54 -19380.023485 0.0208 FIRE: 47 22:54:54 -19380.024543 0.0270 FIRE: 48 22:54:54 -19380.025509 0.0337 FIRE: 49 22:54:54 -19380.026215 0.0362 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.254857 Iterations: 286 Function evaluations: 541 Current VFE: -109.254856996 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90369411 Current Relaxation Volume: 57.4243243745 Current Cell: [[ 9.77254944e+00 0.00000000e+00 0.00000000e+00] [-4.88627470e+00 8.46327579e+00 0.00000000e+00] [ 2.73528327e-04 8.46130342e-05 1.60674567e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:56:40 -19380.026316 0.0352 FIRE: 1 22:56:40 -19380.010863 0.1648 FIRE: 2 22:56:40 -19380.023209 0.3248 FIRE: 3 22:56:40 -19380.023844 0.0653 FIRE: 4 22:56:40 -19380.022806 0.2727 FIRE: 5 22:56:40 -19380.022748 0.2145 FIRE: 6 22:56:40 -19380.022553 0.1094 FIRE: 7 22:56:40 -19380.022158 0.0179 FIRE: 8 22:56:40 -19380.022159 0.0170 FIRE: 9 22:56:40 -19380.022159 0.0152 FIRE: 10 22:56:40 -19380.022160 0.0126 FIRE: 11 22:56:40 -19380.022161 0.0094 FIRE: 12 22:56:40 -19380.022163 0.0057 FIRE: 13 22:56:40 -19380.022166 0.0018 FIRE: 14 22:56:40 -19380.022172 0.0021 FIRE: 15 22:56:41 -19380.022173 0.0021 FIRE: 16 22:56:41 -19380.022173 0.0020 FIRE: 17 22:56:41 -19380.022174 0.0020 FIRE: 18 22:56:41 -19380.022175 0.0018 FIRE: 19 22:56:41 -19380.022177 0.0017 FIRE: 20 22:56:41 -19380.022178 0.0016 FIRE: 21 22:56:41 -19380.022180 0.0015 FIRE: 22 22:56:41 -19380.022183 0.0015 FIRE: 23 22:56:41 -19380.022186 0.0015 FIRE: 24 22:56:41 -19380.022189 0.0015 FIRE: 25 22:56:41 -19380.022194 0.0016 FIRE: 26 22:56:41 -19380.022198 0.0015 FIRE: 27 22:56:41 -19380.022204 0.0015 FIRE: 28 22:56:41 -19380.022210 0.0015 FIRE: 29 22:56:41 -19380.022216 0.0015 FIRE: 30 22:56:42 -19380.022222 0.0016 FIRE: 31 22:56:42 -19380.022227 0.0015 FIRE: 32 22:56:42 -19380.022230 0.0016 FIRE: 33 22:56:42 -19380.022231 0.0016 FIRE: 34 22:56:42 -19380.022227 0.0016 FIRE: 35 22:56:42 -19380.022218 0.0017 FIRE: 36 22:56:42 -19380.022203 0.0018 FIRE: 37 22:56:42 -19380.022182 0.0018 FIRE: 38 22:56:42 -19380.022156 0.0020 FIRE: 39 22:56:42 -19380.022129 0.0018 FIRE: 40 22:56:42 -19380.022104 0.0018 FIRE: 41 22:56:42 -19380.022105 0.0014 FIRE: 42 22:56:42 -19380.022108 0.0015 FIRE: 43 22:56:42 -19380.022111 0.0016 FIRE: 44 22:56:42 -19380.022115 0.0020 FIRE: 45 22:56:42 -19380.022115 0.0020 FIRE: 46 22:56:43 -19380.022115 0.0019 FIRE: 47 22:56:43 -19380.022115 0.0015 FIRE: 48 22:56:43 -19380.022116 0.0015 FIRE: 49 22:56:43 -19380.022116 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250661 Iterations: 308 Function evaluations: 565 Current VFE: -109.250660751 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90342457 Current Relaxation Volume: 57.4245939177 Current Cell: [[ 9.77254934e+00 0.00000000e+00 0.00000000e+00] [-4.88627489e+00 8.46327552e+00 0.00000000e+00] [ 3.10380428e-06 1.39029802e-06 1.60674542e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:58:32 -19380.022120 0.0024 FIRE: 1 22:58:32 -19380.022159 0.0150 FIRE: 2 22:58:32 -19380.022075 0.0256 FIRE: 3 22:58:32 -19380.022097 0.0073 FIRE: 4 22:58:33 -19380.022125 0.0161 FIRE: 5 22:58:33 -19380.022125 0.0132 FIRE: 6 22:58:33 -19380.022125 0.0079 FIRE: 7 22:58:33 -19380.022125 0.0019 FIRE: 8 22:58:33 -19380.022123 0.0060 FIRE: 9 22:58:33 -19380.022123 0.0058 FIRE: 10 22:58:33 -19380.022123 0.0053 FIRE: 11 22:58:33 -19380.022123 0.0046 FIRE: 12 22:58:33 -19380.022123 0.0037 FIRE: 13 22:58:33 -19380.022123 0.0027 FIRE: 14 22:58:33 -19380.022123 0.0016 FIRE: 15 22:58:33 -19380.022123 0.0024 FIRE: 16 22:58:33 -19380.022123 0.0024 FIRE: 17 22:58:33 -19380.022123 0.0023 FIRE: 18 22:58:33 -19380.022123 0.0023 FIRE: 19 22:58:34 -19380.022123 0.0022 FIRE: 20 22:58:34 -19380.022123 0.0021 FIRE: 21 22:58:34 -19380.022123 0.0019 FIRE: 22 22:58:34 -19380.022123 0.0016 FIRE: 23 22:58:34 -19380.022123 0.0014 FIRE: 24 22:58:34 -19380.022123 0.0012 FIRE: 25 22:58:34 -19380.022123 0.0012 FIRE: 26 22:58:34 -19380.022123 0.0012 FIRE: 27 22:58:34 -19380.022123 0.0012 FIRE: 28 22:58:34 -19380.022123 0.0012 FIRE: 29 22:58:34 -19380.022123 0.0014 FIRE: 30 22:58:34 -19380.022123 0.0014 FIRE: 31 22:58:34 -19380.022123 0.0014 FIRE: 32 22:58:34 -19380.022123 0.0014 FIRE: 33 22:58:34 -19380.022123 0.0014 FIRE: 34 22:58:34 -19380.022123 0.0014 FIRE: 35 22:58:35 -19380.022123 0.0014 FIRE: 36 22:58:35 -19380.022123 0.0014 FIRE: 37 22:58:35 -19380.022123 0.0014 FIRE: 38 22:58:35 -19380.022123 0.0011 FIRE: 39 22:58:35 -19380.022123 0.0011 FIRE: 40 22:58:35 -19380.022123 0.0011 FIRE: 41 22:58:35 -19380.022123 0.0011 FIRE: 42 22:58:35 -19380.022123 0.0014 FIRE: 43 22:58:35 -19380.022123 0.0014 FIRE: 44 22:58:35 -19380.022123 0.0014 FIRE: 45 22:58:35 -19380.022123 0.0014 FIRE: 46 22:58:35 -19380.022123 0.0014 FIRE: 47 22:58:35 -19380.022123 0.0014 FIRE: 48 22:58:35 -19380.022123 0.0014 FIRE: 49 22:58:35 -19380.022123 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250664 Iterations: 172 Function evaluations: 365 Current VFE: -109.250664069 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90344409 Current Relaxation Volume: 57.4245743979 Current Cell: [[ 9.77254935e+00 0.00000000e+00 0.00000000e+00] [-4.88627441e+00 8.46327608e+00 0.00000000e+00] [ 3.14815096e-06 1.40240834e-06 1.60674533e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 22:59:46 -19380.022123 0.0011 FIRE: 1 22:59:46 -19380.022123 0.0106 FIRE: 2 22:59:46 -19380.022131 0.0192 FIRE: 3 22:59:46 -19380.022126 0.0044 FIRE: 4 22:59:46 -19380.022118 0.0128 FIRE: 5 22:59:47 -19380.022119 0.0107 FIRE: 6 22:59:47 -19380.022121 0.0069 FIRE: 7 22:59:47 -19380.022124 0.0019 FIRE: 8 22:59:47 -19380.022126 0.0056 FIRE: 9 22:59:47 -19380.022126 0.0054 FIRE: 10 22:59:47 -19380.022126 0.0050 FIRE: 11 22:59:47 -19380.022126 0.0043 FIRE: 12 22:59:47 -19380.022125 0.0035 FIRE: 13 22:59:47 -19380.022125 0.0026 FIRE: 14 22:59:47 -19380.022125 0.0015 FIRE: 15 22:59:47 -19380.022124 0.0020 FIRE: 16 22:59:47 -19380.022124 0.0020 FIRE: 17 22:59:47 -19380.022124 0.0020 FIRE: 18 22:59:47 -19380.022124 0.0019 FIRE: 19 22:59:47 -19380.022124 0.0019 FIRE: 20 22:59:48 -19380.022124 0.0018 FIRE: 21 22:59:48 -19380.022124 0.0017 FIRE: 22 22:59:48 -19380.022124 0.0016 FIRE: 23 22:59:48 -19380.022124 0.0020 FIRE: 24 22:59:48 -19380.022124 0.0020 FIRE: 25 22:59:48 -19380.022124 0.0020 FIRE: 26 22:59:48 -19380.022124 0.0019 FIRE: 27 22:59:48 -19380.022124 0.0019 FIRE: 28 22:59:48 -19380.022124 0.0019 FIRE: 29 22:59:48 -19380.022124 0.0019 FIRE: 30 22:59:48 -19380.022124 0.0011 FIRE: 31 22:59:48 -19380.022124 0.0011 FIRE: 32 22:59:48 -19380.022124 0.0014 FIRE: 33 22:59:48 -19380.022124 0.0014 FIRE: 34 22:59:49 -19380.022124 0.0011 FIRE: 35 22:59:49 -19380.022124 0.0011 FIRE: 36 22:59:49 -19380.022124 0.0011 FIRE: 37 22:59:49 -19380.022124 0.0011 FIRE: 38 22:59:49 -19380.022124 0.0014 FIRE: 39 22:59:49 -19380.022124 0.0014 FIRE: 40 22:59:49 -19380.022124 0.0014 FIRE: 41 22:59:49 -19380.022124 0.0014 FIRE: 42 22:59:49 -19380.022124 0.0011 FIRE: 43 22:59:49 -19380.022124 0.0011 FIRE: 44 22:59:49 -19380.022124 0.0011 FIRE: 45 22:59:49 -19380.022124 0.0014 FIRE: 46 22:59:49 -19380.022124 0.0014 FIRE: 47 22:59:49 -19380.022124 0.0014 FIRE: 48 22:59:49 -19380.022124 0.0014 FIRE: 49 22:59:49 -19380.022124 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250665 Iterations: 142 Function evaluations: 323 Current VFE: -109.250665288 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.9034373 Current Relaxation Volume: 57.4245811802 Current Cell: [[ 9.77254935e+00 0.00000000e+00 0.00000000e+00] [-4.88627441e+00 8.46327604e+00 0.00000000e+00] [ 3.15358502e-06 1.47056694e-06 1.60674533e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 23:00:35 -19380.022124 0.0014 FIRE: 1 23:00:35 -19380.022125 0.0155 FIRE: 2 23:00:35 -19380.022111 0.0272 FIRE: 3 23:00:35 -19380.022119 0.0092 FIRE: 4 23:00:35 -19380.022127 0.0194 FIRE: 5 23:00:35 -19380.022126 0.0161 FIRE: 6 23:00:35 -19380.022125 0.0078 FIRE: 7 23:00:36 -19380.022123 0.0022 FIRE: 8 23:00:36 -19380.022123 0.0021 FIRE: 9 23:00:36 -19380.022123 0.0019 FIRE: 10 23:00:36 -19380.022123 0.0016 FIRE: 11 23:00:36 -19380.022123 0.0014 FIRE: 12 23:00:36 -19380.022123 0.0014 FIRE: 13 23:00:36 -19380.022123 0.0015 FIRE: 14 23:00:36 -19380.022123 0.0015 FIRE: 15 23:00:36 -19380.022123 0.0021 FIRE: 16 23:00:36 -19380.022123 0.0021 FIRE: 17 23:00:36 -19380.022123 0.0020 FIRE: 18 23:00:36 -19380.022123 0.0020 FIRE: 19 23:00:36 -19380.022123 0.0015 FIRE: 20 23:00:36 -19380.022123 0.0012 FIRE: 21 23:00:36 -19380.022123 0.0015 FIRE: 22 23:00:37 -19380.022123 0.0015 FIRE: 23 23:00:37 -19380.022123 0.0011 FIRE: 24 23:00:37 -19380.022123 0.0011 FIRE: 25 23:00:37 -19380.022123 0.0015 FIRE: 26 23:00:37 -19380.022123 0.0015 FIRE: 27 23:00:37 -19380.022123 0.0016 FIRE: 28 23:00:37 -19380.022123 0.0016 FIRE: 29 23:00:37 -19380.022123 0.0016 FIRE: 30 23:00:37 -19380.022123 0.0010 FIRE: 31 23:00:37 -19380.022123 0.0014 FIRE: 32 23:00:37 -19380.022123 0.0014 FIRE: 33 23:00:37 -19380.022123 0.0015 FIRE: 34 23:00:37 -19380.022123 0.0015 FIRE: 35 23:00:37 -19380.022123 0.0011 FIRE: 36 23:00:37 -19380.022123 0.0011 FIRE: 37 23:00:38 -19380.022123 0.0010 FIRE: 38 23:00:38 -19380.022123 0.0014 FIRE: 39 23:00:38 -19380.022123 0.0019 FIRE: 40 23:00:38 -19380.022123 0.0014 FIRE: 41 23:00:38 -19380.022123 0.0014 FIRE: 42 23:00:38 -19380.022123 0.0019 FIRE: 43 23:00:38 -19380.022123 0.0019 FIRE: 44 23:00:38 -19380.022123 0.0014 FIRE: 45 23:00:38 -19380.022123 0.0014 FIRE: 46 23:00:38 -19380.022123 0.0014 FIRE: 47 23:00:38 -19380.022123 0.0014 FIRE: 48 23:00:38 -19380.022123 0.0010 FIRE: 49 23:00:38 -19380.022123 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: -109.250664 Iterations: 147 Function evaluations: 328 Current VFE: -109.250664136 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90349311 Current Relaxation Volume: 57.4245253795 Current Cell: [[ 9.77254949e+00 0.00000000e+00 0.00000000e+00] [-4.88627487e+00 8.46327610e+00 0.00000000e+00] [ 3.19467160e-06 1.50660843e-06 1.60674536e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 23:01:41 -19380.022123 0.0014 FIRE: 1 23:01:41 -19380.022123 0.0122 FIRE: 2 23:01:41 -19380.022128 0.0185 FIRE: 3 23:01:41 -19380.022125 0.0064 FIRE: 4 23:01:42 -19380.022120 0.0127 FIRE: 5 23:01:42 -19380.022121 0.0106 FIRE: 6 23:01:42 -19380.022122 0.0067 FIRE: 7 23:01:42 -19380.022124 0.0018 FIRE: 8 23:01:42 -19380.022125 0.0056 FIRE: 9 23:01:42 -19380.022125 0.0053 FIRE: 10 23:01:42 -19380.022125 0.0049 FIRE: 11 23:01:42 -19380.022125 0.0043 FIRE: 12 23:01:42 -19380.022125 0.0035 FIRE: 13 23:01:42 -19380.022125 0.0025 FIRE: 14 23:01:42 -19380.022124 0.0015 FIRE: 15 23:01:42 -19380.022124 0.0024 FIRE: 16 23:01:42 -19380.022124 0.0024 FIRE: 17 23:01:42 -19380.022124 0.0023 FIRE: 18 23:01:42 -19380.022124 0.0023 FIRE: 19 23:01:43 -19380.022124 0.0022 FIRE: 20 23:01:43 -19380.022124 0.0021 FIRE: 21 23:01:43 -19380.022124 0.0020 FIRE: 22 23:01:43 -19380.022124 0.0016 FIRE: 23 23:01:43 -19380.022124 0.0014 FIRE: 24 23:01:43 -19380.022124 0.0012 FIRE: 25 23:01:43 -19380.022124 0.0012 FIRE: 26 23:01:43 -19380.022124 0.0012 FIRE: 27 23:01:43 -19380.022124 0.0012 FIRE: 28 23:01:43 -19380.022124 0.0012 FIRE: 29 23:01:43 -19380.022124 0.0012 FIRE: 30 23:01:43 -19380.022124 0.0011 FIRE: 31 23:01:43 -19380.022124 0.0011 FIRE: 32 23:01:43 -19380.022124 0.0014 FIRE: 33 23:01:43 -19380.022124 0.0014 FIRE: 34 23:01:43 -19380.022124 0.0014 FIRE: 35 23:01:44 -19380.022124 0.0014 FIRE: 36 23:01:44 -19380.022124 0.0014 FIRE: 37 23:01:44 -19380.022124 0.0014 FIRE: 38 23:01:44 -19380.022124 0.0014 FIRE: 39 23:01:44 -19380.022124 0.0014 FIRE: 40 23:01:44 -19380.022124 0.0014 FIRE: 41 23:01:44 -19380.022124 0.0011 FIRE: 42 23:01:44 -19380.022124 0.0011 FIRE: 43 23:01:44 -19380.022124 0.0011 FIRE: 44 23:01:44 -19380.022124 0.0011 FIRE: 45 23:01:44 -19380.022124 0.0011 FIRE: 46 23:01:44 -19380.022124 0.0011 FIRE: 47 23:01:44 -19380.022124 0.0014 FIRE: 48 23:01:44 -19380.022124 0.0014 FIRE: 49 23:01:44 -19380.022124 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250665 Iterations: 164 Function evaluations: 353 Current VFE: -109.250665136 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90353311 Current Relaxation Volume: 57.4244853703 Current Cell: [[ 9.77254965e+00 0.00000000e+00 0.00000000e+00] [-4.88627491e+00 8.46327623e+00 0.00000000e+00] [ 3.30829589e-06 1.52111965e-06 1.60674536e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 23:02:53 -19380.022124 0.0011 FIRE: 1 23:02:53 -19380.022120 0.0103 FIRE: 2 23:02:53 -19380.022132 0.0188 FIRE: 3 23:02:53 -19380.022126 0.0043 FIRE: 4 23:02:53 -19380.022117 0.0126 FIRE: 5 23:02:54 -19380.022118 0.0105 FIRE: 6 23:02:54 -19380.022121 0.0068 FIRE: 7 23:02:54 -19380.022123 0.0019 FIRE: 8 23:02:54 -19380.022126 0.0056 FIRE: 9 23:02:54 -19380.022126 0.0053 FIRE: 10 23:02:54 -19380.022126 0.0049 FIRE: 11 23:02:54 -19380.022125 0.0043 FIRE: 12 23:02:54 -19380.022125 0.0035 FIRE: 13 23:02:54 -19380.022125 0.0025 FIRE: 14 23:02:54 -19380.022124 0.0015 FIRE: 15 23:02:54 -19380.022124 0.0020 FIRE: 16 23:02:54 -19380.022124 0.0020 FIRE: 17 23:02:54 -19380.022124 0.0020 FIRE: 18 23:02:54 -19380.022124 0.0019 FIRE: 19 23:02:54 -19380.022124 0.0019 FIRE: 20 23:02:55 -19380.022124 0.0018 FIRE: 21 23:02:55 -19380.022124 0.0017 FIRE: 22 23:02:55 -19380.022124 0.0015 FIRE: 23 23:02:55 -19380.022124 0.0015 FIRE: 24 23:02:55 -19380.022124 0.0015 FIRE: 25 23:02:55 -19380.022124 0.0015 FIRE: 26 23:02:55 -19380.022124 0.0010 FIRE: 27 23:02:55 -19380.022124 0.0014 FIRE: 28 23:02:55 -19380.022124 0.0014 FIRE: 29 23:02:55 -19380.022124 0.0014 FIRE: 30 23:02:55 -19380.022124 0.0014 FIRE: 31 23:02:55 -19380.022124 0.0010 FIRE: 32 23:02:55 -19380.022124 0.0014 FIRE: 33 23:02:55 -19380.022124 0.0014 FIRE: 34 23:02:55 -19380.022124 0.0014 FIRE: 35 23:02:56 -19380.022124 0.0014 FIRE: 36 23:02:56 -19380.022124 0.0014 FIRE: 37 23:02:56 -19380.022124 0.0014 FIRE: 38 23:02:56 -19380.022124 0.0014 FIRE: 39 23:02:56 -19380.022124 0.0010 FIRE: 40 23:02:56 -19380.022124 0.0014 FIRE: 41 23:02:56 -19380.022124 0.0010 FIRE: 42 23:02:56 -19380.022124 0.0010 FIRE: 43 23:02:56 -19380.022124 0.0010 FIRE: 44 23:02:56 -19380.022124 0.0010 FIRE: 45 23:02:56 -19380.022124 0.0014 FIRE: 46 23:02:56 -19380.022124 0.0014 FIRE: 47 23:02:56 -19380.022124 0.0014 FIRE: 48 23:02:56 -19380.022124 0.0014 FIRE: 49 23:02:56 -19380.022124 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250665 Iterations: 153 Function evaluations: 335 Current VFE: -109.25066504 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90353311 Current Relaxation Volume: 57.4244853703 Current Cell: [[ 9.77254965e+00 0.00000000e+00 0.00000000e+00] [-4.88627491e+00 8.46327623e+00 0.00000000e+00] [ 3.30829589e-06 1.52111965e-06 1.60674536e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 23:04:01 -19380.022124 0.0010 FIRE: 1 23:04:02 -19380.022122 0.0074 FIRE: 2 23:04:02 -19380.022127 0.0111 FIRE: 3 23:04:02 -19380.022125 0.0031 FIRE: 4 23:04:02 -19380.022122 0.0070 FIRE: 5 23:04:02 -19380.022122 0.0061 FIRE: 6 23:04:02 -19380.022123 0.0042 FIRE: 7 23:04:02 -19380.022124 0.0018 FIRE: 8 23:04:02 -19380.022125 0.0032 FIRE: 9 23:04:02 -19380.022125 0.0030 FIRE: 10 23:04:02 -19380.022125 0.0028 FIRE: 11 23:04:02 -19380.022125 0.0025 FIRE: 12 23:04:02 -19380.022124 0.0021 FIRE: 13 23:04:02 -19380.022124 0.0016 FIRE: 14 23:04:02 -19380.022124 0.0012 FIRE: 15 23:04:02 -19380.022124 0.0020 FIRE: 16 23:04:02 -19380.022124 0.0019 FIRE: 17 23:04:03 -19380.022124 0.0019 FIRE: 18 23:04:03 -19380.022124 0.0018 FIRE: 19 23:04:03 -19380.022124 0.0018 FIRE: 20 23:04:03 -19380.022124 0.0017 FIRE: 21 23:04:03 -19380.022124 0.0016 FIRE: 22 23:04:03 -19380.022124 0.0015 FIRE: 23 23:04:03 -19380.022124 0.0020 FIRE: 24 23:04:03 -19380.022124 0.0020 FIRE: 25 23:04:03 -19380.022124 0.0020 FIRE: 26 23:04:03 -19380.022124 0.0014 FIRE: 27 23:04:03 -19380.022124 0.0014 FIRE: 28 23:04:03 -19380.022124 0.0014 FIRE: 29 23:04:03 -19380.022124 0.0014 FIRE: 30 23:04:03 -19380.022124 0.0011 FIRE: 31 23:04:03 -19380.022124 0.0011 FIRE: 32 23:04:04 -19380.022124 0.0014 FIRE: 33 23:04:04 -19380.022124 0.0011 FIRE: 34 23:04:04 -19380.022124 0.0014 FIRE: 35 23:04:04 -19380.022124 0.0015 FIRE: 36 23:04:04 -19380.022124 0.0015 FIRE: 37 23:04:04 -19380.022124 0.0014 FIRE: 38 23:04:04 -19380.022124 0.0014 FIRE: 39 23:04:04 -19380.022124 0.0015 FIRE: 40 23:04:04 -19380.022124 0.0014 FIRE: 41 23:04:04 -19380.022124 0.0011 FIRE: 42 23:04:04 -19380.022124 0.0014 FIRE: 43 23:04:04 -19380.022124 0.0014 FIRE: 44 23:04:04 -19380.022124 0.0019 FIRE: 45 23:04:04 -19380.022124 0.0020 FIRE: 46 23:04:04 -19380.022124 0.0020 FIRE: 47 23:04:05 -19380.022124 0.0014 FIRE: 48 23:04:05 -19380.022124 0.0014 FIRE: 49 23:04:05 -19380.022124 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250665 Iterations: 153 Function evaluations: 333 Current VFE: -109.250665051 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90353998 Current Relaxation Volume: 57.4244785055 Current Cell: [[ 9.77254962e+00 0.00000000e+00 0.00000000e+00] [-4.88627464e+00 8.46327616e+00 0.00000000e+00] [ 3.43081496e-06 1.53888266e-06 1.60674539e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax FIRE: 0 23:05:08 -19380.022124 0.0014 FIRE: 1 23:05:08 -19380.022125 0.0129 FIRE: 2 23:05:08 -19380.022116 0.0183 FIRE: 3 23:05:08 -19380.022121 0.0070 FIRE: 4 23:05:08 -19380.022125 0.0130 FIRE: 5 23:05:08 -19380.022125 0.0085 FIRE: 6 23:05:08 -19380.022124 0.0051 FIRE: 7 23:05:08 -19380.022123 0.0014 FIRE: 8 23:05:08 -19380.022122 0.0056 FIRE: 9 23:05:08 -19380.022122 0.0054 FIRE: 10 23:05:08 -19380.022122 0.0050 FIRE: 11 23:05:08 -19380.022122 0.0044 FIRE: 12 23:05:09 -19380.022123 0.0036 FIRE: 13 23:05:09 -19380.022123 0.0026 FIRE: 14 23:05:09 -19380.022123 0.0014 FIRE: 15 23:05:09 -19380.022123 0.0014 FIRE: 16 23:05:09 -19380.022123 0.0014 FIRE: 17 23:05:09 -19380.022123 0.0013 FIRE: 18 23:05:09 -19380.022123 0.0013 FIRE: 19 23:05:09 -19380.022123 0.0017 FIRE: 20 23:05:09 -19380.022123 0.0017 FIRE: 21 23:05:09 -19380.022123 0.0017 FIRE: 22 23:05:09 -19380.022123 0.0017 FIRE: 23 23:05:09 -19380.022123 0.0016 FIRE: 24 23:05:09 -19380.022123 0.0011 FIRE: 25 23:05:09 -19380.022123 0.0015 FIRE: 26 23:05:09 -19380.022123 0.0009 Relaxation Completed. Steps: 26 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250664 Iterations: 170 Function evaluations: 365 Current VFE: -109.250664245 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90353465 Current Relaxation Volume: 57.4244838379 Current Cell: [[ 9.77254935e+00 0.00000000e+00 0.00000000e+00] [-4.88627467e+00 8.46327621e+00 0.00000000e+00] [ 3.50191810e-06 1.57177702e-06 1.60674542e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax FIRE: 0 23:06:12 -19380.022123 0.0015 FIRE: 1 23:06:12 -19380.022124 0.0125 FIRE: 2 23:06:12 -19380.022124 0.0188 FIRE: 3 23:06:12 -19380.022124 0.0065 FIRE: 4 23:06:12 -19380.022122 0.0127 FIRE: 5 23:06:12 -19380.022123 0.0106 FIRE: 6 23:06:12 -19380.022123 0.0067 FIRE: 7 23:06:13 -19380.022124 0.0017 FIRE: 8 23:06:13 -19380.022124 0.0056 FIRE: 9 23:06:13 -19380.022124 0.0054 FIRE: 10 23:06:13 -19380.022124 0.0049 FIRE: 11 23:06:13 -19380.022124 0.0043 FIRE: 12 23:06:13 -19380.022124 0.0034 FIRE: 13 23:06:13 -19380.022124 0.0025 FIRE: 14 23:06:13 -19380.022124 0.0012 FIRE: 15 23:06:13 -19380.022124 0.0024 FIRE: 16 23:06:13 -19380.022124 0.0024 FIRE: 17 23:06:13 -19380.022124 0.0023 FIRE: 18 23:06:13 -19380.022124 0.0023 FIRE: 19 23:06:13 -19380.022124 0.0022 FIRE: 20 23:06:13 -19380.022124 0.0021 FIRE: 21 23:06:13 -19380.022124 0.0020 FIRE: 22 23:06:14 -19380.022124 0.0016 FIRE: 23 23:06:14 -19380.022124 0.0014 FIRE: 24 23:06:14 -19380.022124 0.0011 FIRE: 25 23:06:14 -19380.022124 0.0011 FIRE: 26 23:06:14 -19380.022124 0.0011 FIRE: 27 23:06:14 -19380.022124 0.0011 FIRE: 28 23:06:14 -19380.022124 0.0011 FIRE: 29 23:06:14 -19380.022124 0.0011 FIRE: 30 23:06:14 -19380.022124 0.0011 FIRE: 31 23:06:14 -19380.022124 0.0014 FIRE: 32 23:06:14 -19380.022124 0.0014 FIRE: 33 23:06:14 -19380.022124 0.0014 FIRE: 34 23:06:14 -19380.022124 0.0014 FIRE: 35 23:06:14 -19380.022124 0.0014 FIRE: 36 23:06:14 -19380.022124 0.0010 FIRE: 37 23:06:14 -19380.022124 0.0010 FIRE: 38 23:06:15 -19380.022124 0.0010 FIRE: 39 23:06:15 -19380.022124 0.0010 FIRE: 40 23:06:15 -19380.022124 0.0014 FIRE: 41 23:06:15 -19380.022124 0.0014 FIRE: 42 23:06:15 -19380.022124 0.0014 FIRE: 43 23:06:15 -19380.022124 0.0014 FIRE: 44 23:06:15 -19380.022124 0.0014 FIRE: 45 23:06:15 -19380.022124 0.0014 FIRE: 46 23:06:15 -19380.022124 0.0015 FIRE: 47 23:06:15 -19380.022124 0.0010 FIRE: 48 23:06:15 -19380.022124 0.0014 FIRE: 49 23:06:15 -19380.022124 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: -109.250665 Iterations: 148 Function evaluations: 333 Current VFE: -109.250664876 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90355577 Current Relaxation Volume: 57.4244627119 Current Cell: [[ 9.77254927e+00 0.00000000e+00 0.00000000e+00] [-4.88627450e+00 8.46327637e+00 0.00000000e+00] [ 3.60696847e-06 1.59500837e-06 1.60674542e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax FIRE: 0 23:07:20 -19380.022124 0.0011 FIRE: 1 23:07:20 -19380.022123 0.0077 FIRE: 2 23:07:20 -19380.022126 0.0118 FIRE: 3 23:07:20 -19380.022124 0.0031 FIRE: 4 23:07:20 -19380.022122 0.0077 FIRE: 5 23:07:20 -19380.022122 0.0066 FIRE: 6 23:07:20 -19380.022123 0.0045 FIRE: 7 23:07:20 -19380.022124 0.0018 FIRE: 8 23:07:20 -19380.022124 0.0034 FIRE: 9 23:07:20 -19380.022124 0.0033 FIRE: 10 23:07:20 -19380.022124 0.0030 FIRE: 11 23:07:20 -19380.022124 0.0027 FIRE: 12 23:07:21 -19380.022124 0.0023 FIRE: 13 23:07:21 -19380.022124 0.0017 FIRE: 14 23:07:21 -19380.022124 0.0012 FIRE: 15 23:07:21 -19380.022124 0.0020 FIRE: 16 23:07:21 -19380.022124 0.0020 FIRE: 17 23:07:21 -19380.022124 0.0019 FIRE: 18 23:07:21 -19380.022124 0.0019 FIRE: 19 23:07:21 -19380.022124 0.0018 FIRE: 20 23:07:21 -19380.022124 0.0018 FIRE: 21 23:07:21 -19380.022124 0.0017 FIRE: 22 23:07:21 -19380.022124 0.0016 FIRE: 23 23:07:21 -19380.022124 0.0015 FIRE: 24 23:07:21 -19380.022124 0.0015 FIRE: 25 23:07:21 -19380.022124 0.0011 FIRE: 26 23:07:21 -19380.022124 0.0011 FIRE: 27 23:07:21 -19380.022124 0.0011 FIRE: 28 23:07:22 -19380.022124 0.0011 FIRE: 29 23:07:22 -19380.022124 0.0011 FIRE: 30 23:07:22 -19380.022124 0.0014 FIRE: 31 23:07:22 -19380.022124 0.0014 FIRE: 32 23:07:22 -19380.022124 0.0014 FIRE: 33 23:07:22 -19380.022124 0.0014 FIRE: 34 23:07:22 -19380.022124 0.0014 FIRE: 35 23:07:22 -19380.022124 0.0010 FIRE: 36 23:07:22 -19380.022124 0.0010 FIRE: 37 23:07:22 -19380.022124 0.0014 FIRE: 38 23:07:22 -19380.022124 0.0011 FIRE: 39 23:07:22 -19380.022124 0.0014 FIRE: 40 23:07:22 -19380.022124 0.0014 FIRE: 41 23:07:22 -19380.022124 0.0011 FIRE: 42 23:07:22 -19380.022124 0.0014 FIRE: 43 23:07:23 -19380.022124 0.0014 FIRE: 44 23:07:23 -19380.022124 0.0014 FIRE: 45 23:07:23 -19380.022124 0.0014 FIRE: 46 23:07:23 -19380.022124 0.0014 FIRE: 47 23:07:23 -19380.022124 0.0014 FIRE: 48 23:07:23 -19380.022124 0.0014 FIRE: 49 23:07:23 -19380.022124 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250665 Iterations: 150 Function evaluations: 326 Current VFE: -109.250664863 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90352555 Current Relaxation Volume: 57.4244929329 Current Cell: [[ 9.77254947e+00 0.00000000e+00 0.00000000e+00] [-4.88627499e+00 8.46327631e+00 0.00000000e+00] [ 3.60183157e-06 1.67546376e-06 1.60674537e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax FIRE: 0 23:08:26 -19380.022124 0.0014 FIRE: 1 23:08:26 -19380.022124 0.0120 FIRE: 2 23:08:26 -19380.022124 0.0181 FIRE: 3 23:08:26 -19380.022124 0.0063 FIRE: 4 23:08:27 -19380.022122 0.0123 FIRE: 5 23:08:27 -19380.022123 0.0103 FIRE: 6 23:08:27 -19380.022123 0.0065 FIRE: 7 23:08:27 -19380.022124 0.0018 FIRE: 8 23:08:27 -19380.022124 0.0055 FIRE: 9 23:08:27 -19380.022124 0.0052 FIRE: 10 23:08:27 -19380.022124 0.0048 FIRE: 11 23:08:27 -19380.022124 0.0042 FIRE: 12 23:08:27 -19380.022124 0.0033 FIRE: 13 23:08:27 -19380.022124 0.0024 FIRE: 14 23:08:27 -19380.022124 0.0012 FIRE: 15 23:08:27 -19380.022124 0.0024 FIRE: 16 23:08:27 -19380.022124 0.0024 FIRE: 17 23:08:27 -19380.022124 0.0023 FIRE: 18 23:08:27 -19380.022124 0.0023 FIRE: 19 23:08:28 -19380.022124 0.0022 FIRE: 20 23:08:28 -19380.022124 0.0021 FIRE: 21 23:08:28 -19380.022124 0.0020 FIRE: 22 23:08:28 -19380.022124 0.0016 FIRE: 23 23:08:28 -19380.022124 0.0015 FIRE: 24 23:08:28 -19380.022124 0.0011 FIRE: 25 23:08:28 -19380.022124 0.0011 FIRE: 26 23:08:28 -19380.022124 0.0011 FIRE: 27 23:08:28 -19380.022124 0.0011 FIRE: 28 23:08:28 -19380.022124 0.0011 FIRE: 29 23:08:28 -19380.022124 0.0011 FIRE: 30 23:08:28 -19380.022124 0.0011 FIRE: 31 23:08:28 -19380.022124 0.0014 FIRE: 32 23:08:28 -19380.022124 0.0014 FIRE: 33 23:08:28 -19380.022124 0.0014 FIRE: 34 23:08:29 -19380.022124 0.0014 FIRE: 35 23:08:29 -19380.022124 0.0014 FIRE: 36 23:08:29 -19380.022124 0.0015 FIRE: 37 23:08:29 -19380.022124 0.0015 FIRE: 38 23:08:29 -19380.022124 0.0011 FIRE: 39 23:08:29 -19380.022124 0.0014 FIRE: 40 23:08:29 -19380.022124 0.0015 FIRE: 41 23:08:29 -19380.022124 0.0014 FIRE: 42 23:08:29 -19380.022124 0.0014 FIRE: 43 23:08:29 -19380.022124 0.0014 FIRE: 44 23:08:29 -19380.022124 0.0014 FIRE: 45 23:08:29 -19380.022124 0.0014 FIRE: 46 23:08:29 -19380.022124 0.0014 FIRE: 47 23:08:29 -19380.022124 0.0014 FIRE: 48 23:08:29 -19380.022124 0.0014 FIRE: 49 23:08:29 -19380.022124 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250665 Iterations: 173 Function evaluations: 371 Current VFE: -109.250664926 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90349328 Current Relaxation Volume: 57.4245252027 Current Cell: [[ 9.77254951e+00 0.00000000e+00 0.00000000e+00] [-4.88627538e+00 8.46327615e+00 0.00000000e+00] [ 3.65305760e-06 1.74001371e-06 1.60674535e+01]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax FIRE: 0 23:09:41 -19380.022124 0.0014 FIRE: 1 23:09:41 -19380.022126 0.0131 FIRE: 2 23:09:41 -19380.022116 0.0185 FIRE: 3 23:09:41 -19380.022121 0.0073 FIRE: 4 23:09:42 -19380.022126 0.0130 FIRE: 5 23:09:42 -19380.022125 0.0101 FIRE: 6 23:09:42 -19380.022125 0.0064 FIRE: 7 23:09:42 -19380.022123 0.0016 FIRE: 8 23:09:42 -19380.022123 0.0016 FIRE: 9 23:09:42 -19380.022123 0.0012 FIRE: 10 23:09:42 -19380.022123 0.0017 FIRE: 11 23:09:42 -19380.022123 0.0014 FIRE: 12 23:09:42 -19380.022123 0.0013 FIRE: 13 23:09:42 -19380.022124 0.0013 FIRE: 14 23:09:42 -19380.022124 0.0017 FIRE: 15 23:09:42 -19380.022124 0.0017 FIRE: 16 23:09:42 -19380.022124 0.0016 FIRE: 17 23:09:42 -19380.022124 0.0014 FIRE: 18 23:09:42 -19380.022124 0.0015 FIRE: 19 23:09:42 -19380.022124 0.0013 FIRE: 20 23:09:43 -19380.022124 0.0013 FIRE: 21 23:09:43 -19380.022124 0.0013 FIRE: 22 23:09:43 -19380.022124 0.0013 FIRE: 23 23:09:43 -19380.022124 0.0016 FIRE: 24 23:09:43 -19380.022124 0.0016 FIRE: 25 23:09:43 -19380.022124 0.0016 FIRE: 26 23:09:43 -19380.022124 0.0016 FIRE: 27 23:09:43 -19380.022124 0.0016 FIRE: 28 23:09:43 -19380.022124 0.0019 FIRE: 29 23:09:43 -19380.022124 0.0014 FIRE: 30 23:09:43 -19380.022124 0.0016 FIRE: 31 23:09:43 -19380.022124 0.0014 FIRE: 32 23:09:43 -19380.022124 0.0016 FIRE: 33 23:09:43 -19380.022124 0.0016 FIRE: 34 23:09:43 -19380.022124 0.0014 FIRE: 35 23:09:44 -19380.022124 0.0020 FIRE: 36 23:09:44 -19380.022124 0.0014 FIRE: 37 23:09:44 -19380.022124 0.0011 FIRE: 38 23:09:44 -19380.022124 0.0014 FIRE: 39 23:09:44 -19380.022124 0.0016 FIRE: 40 23:09:44 -19380.022124 0.0016 FIRE: 41 23:09:44 -19380.022124 0.0014 FIRE: 42 23:09:44 -19380.022124 0.0014 FIRE: 43 23:09:44 -19380.022124 0.0014 FIRE: 44 23:09:44 -19380.022124 0.0011 FIRE: 45 23:09:44 -19380.022124 0.0011 FIRE: 46 23:09:44 -19380.022124 0.0011 FIRE: 47 23:09:44 -19380.022124 0.0011 FIRE: 48 23:09:44 -19380.022124 0.0014 FIRE: 49 23:09:44 -19380.022124 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250664 Iterations: 157 Function evaluations: 337 Current VFE: -109.25066447 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90348006 Current Relaxation Volume: 57.4245384294 Current Cell: [[ 9.77254970e+00 0.00000000e+00 0.00000000e+00] [-4.88627513e+00 8.46327598e+00 0.00000000e+00] [ 3.74467881e-06 1.76079086e-06 1.60674534e+01]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax FIRE: 0 23:10:34 -19380.022124 0.0011 FIRE: 1 23:10:34 -19380.022125 0.0073 FIRE: 2 23:10:34 -19380.022125 0.0120 FIRE: 3 23:10:34 -19380.022124 0.0036 FIRE: 4 23:10:34 -19380.022122 0.0078 FIRE: 5 23:10:34 -19380.022123 0.0067 FIRE: 6 23:10:34 -19380.022123 0.0045 FIRE: 7 23:10:34 -19380.022124 0.0018 FIRE: 8 23:10:34 -19380.022125 0.0036 FIRE: 9 23:10:34 -19380.022125 0.0035 FIRE: 10 23:10:34 -19380.022125 0.0032 FIRE: 11 23:10:34 -19380.022124 0.0028 FIRE: 12 23:10:34 -19380.022124 0.0023 FIRE: 13 23:10:34 -19380.022124 0.0018 FIRE: 14 23:10:35 -19380.022124 0.0012 FIRE: 15 23:10:35 -19380.022124 0.0022 FIRE: 16 23:10:35 -19380.022124 0.0022 FIRE: 17 23:10:35 -19380.022124 0.0022 FIRE: 18 23:10:35 -19380.022124 0.0021 FIRE: 19 23:10:35 -19380.022124 0.0020 FIRE: 20 23:10:35 -19380.022124 0.0019 FIRE: 21 23:10:35 -19380.022124 0.0017 FIRE: 22 23:10:35 -19380.022124 0.0016 FIRE: 23 23:10:35 -19380.022124 0.0015 FIRE: 24 23:10:35 -19380.022124 0.0011 FIRE: 25 23:10:35 -19380.022124 0.0011 FIRE: 26 23:10:35 -19380.022124 0.0011 FIRE: 27 23:10:35 -19380.022124 0.0011 FIRE: 28 23:10:35 -19380.022124 0.0011 FIRE: 29 23:10:36 -19380.022124 0.0011 FIRE: 30 23:10:36 -19380.022124 0.0014 FIRE: 31 23:10:36 -19380.022124 0.0014 FIRE: 32 23:10:36 -19380.022124 0.0014 FIRE: 33 23:10:36 -19380.022124 0.0014 FIRE: 34 23:10:36 -19380.022124 0.0014 FIRE: 35 23:10:36 -19380.022124 0.0014 FIRE: 36 23:10:36 -19380.022124 0.0014 FIRE: 37 23:10:36 -19380.022124 0.0014 FIRE: 38 23:10:36 -19380.022124 0.0010 FIRE: 39 23:10:36 -19380.022124 0.0011 FIRE: 40 23:10:36 -19380.022124 0.0011 FIRE: 41 23:10:36 -19380.022124 0.0011 FIRE: 42 23:10:36 -19380.022124 0.0011 FIRE: 43 23:10:36 -19380.022124 0.0011 FIRE: 44 23:10:36 -19380.022124 0.0011 FIRE: 45 23:10:37 -19380.022124 0.0011 FIRE: 46 23:10:37 -19380.022124 0.0010 FIRE: 47 23:10:37 -19380.022124 0.0010 FIRE: 48 23:10:37 -19380.022124 0.0014 FIRE: 49 23:10:37 -19380.022124 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250665 Iterations: 168 Function evaluations: 353 Current VFE: -109.250665057 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90348859 Current Relaxation Volume: 57.4245298977 Current Cell: [[ 9.77254980e+00 0.00000000e+00 0.00000000e+00] [-4.88627518e+00 8.46327607e+00 0.00000000e+00] [ 3.83342029e-06 1.76540575e-06 1.60674531e+01]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax FIRE: 0 23:11:44 -19380.022124 0.0010 FIRE: 1 23:11:44 -19380.022121 0.0104 FIRE: 2 23:11:44 -19380.022131 0.0188 FIRE: 3 23:11:44 -19380.022126 0.0043 FIRE: 4 23:11:44 -19380.022118 0.0126 FIRE: 5 23:11:44 -19380.022119 0.0106 FIRE: 6 23:11:44 -19380.022121 0.0068 FIRE: 7 23:11:44 -19380.022123 0.0019 FIRE: 8 23:11:44 -19380.022126 0.0056 FIRE: 9 23:11:44 -19380.022126 0.0054 FIRE: 10 23:11:44 -19380.022126 0.0049 FIRE: 11 23:11:44 -19380.022125 0.0043 FIRE: 12 23:11:44 -19380.022125 0.0035 FIRE: 13 23:11:45 -19380.022125 0.0025 FIRE: 14 23:11:45 -19380.022125 0.0015 FIRE: 15 23:11:45 -19380.022124 0.0020 FIRE: 16 23:11:45 -19380.022124 0.0020 FIRE: 17 23:11:45 -19380.022124 0.0020 FIRE: 18 23:11:45 -19380.022124 0.0019 FIRE: 19 23:11:45 -19380.022124 0.0019 FIRE: 20 23:11:45 -19380.022124 0.0018 FIRE: 21 23:11:45 -19380.022124 0.0017 FIRE: 22 23:11:45 -19380.022124 0.0015 FIRE: 23 23:11:45 -19380.022124 0.0010 FIRE: 24 23:11:45 -19380.022124 0.0010 FIRE: 25 23:11:45 -19380.022124 0.0014 FIRE: 26 23:11:45 -19380.022124 0.0014 FIRE: 27 23:11:45 -19380.022124 0.0014 FIRE: 28 23:11:46 -19380.022124 0.0014 FIRE: 29 23:11:46 -19380.022124 0.0014 FIRE: 30 23:11:46 -19380.022124 0.0014 FIRE: 31 23:11:46 -19380.022124 0.0014 FIRE: 32 23:11:46 -19380.022124 0.0014 FIRE: 33 23:11:46 -19380.022124 0.0014 FIRE: 34 23:11:46 -19380.022124 0.0014 FIRE: 35 23:11:46 -19380.022124 0.0014 FIRE: 36 23:11:46 -19380.022124 0.0010 FIRE: 37 23:11:46 -19380.022124 0.0014 FIRE: 38 23:11:46 -19380.022124 0.0014 FIRE: 39 23:11:46 -19380.022124 0.0014 FIRE: 40 23:11:46 -19380.022124 0.0010 FIRE: 41 23:11:46 -19380.022124 0.0010 FIRE: 42 23:11:46 -19380.022124 0.0010 FIRE: 43 23:11:46 -19380.022124 0.0010 FIRE: 44 23:11:47 -19380.022124 0.0014 FIRE: 45 23:11:47 -19380.022124 0.0014 FIRE: 46 23:11:47 -19380.022124 0.0014 FIRE: 47 23:11:47 -19380.022124 0.0014 FIRE: 48 23:11:47 -19380.022124 0.0014 FIRE: 49 23:11:47 -19380.022124 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250665 Iterations: 143 Function evaluations: 323 Current VFE: -109.250665183 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90352239 Current Relaxation Volume: 57.4244960913 Current Cell: [[ 9.77254962e+00 0.00000000e+00 0.00000000e+00] [-4.88627504e+00 8.46327624e+00 0.00000000e+00] [ 3.87966328e-06 1.77667594e-06 1.60674535e+01]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax FIRE: 0 23:12:49 -19380.022124 0.0014 FIRE: 1 23:12:49 -19380.022121 0.0120 FIRE: 2 23:12:49 -19380.022127 0.0181 FIRE: 3 23:12:49 -19380.022125 0.0063 FIRE: 4 23:12:49 -19380.022121 0.0123 FIRE: 5 23:12:49 -19380.022122 0.0102 FIRE: 6 23:12:49 -19380.022123 0.0065 FIRE: 7 23:12:49 -19380.022124 0.0018 FIRE: 8 23:12:49 -19380.022125 0.0054 FIRE: 9 23:12:50 -19380.022125 0.0052 FIRE: 10 23:12:50 -19380.022125 0.0048 FIRE: 11 23:12:50 -19380.022125 0.0041 FIRE: 12 23:12:50 -19380.022125 0.0033 FIRE: 13 23:12:50 -19380.022124 0.0024 FIRE: 14 23:12:50 -19380.022124 0.0012 FIRE: 15 23:12:50 -19380.022124 0.0024 FIRE: 16 23:12:50 -19380.022124 0.0024 FIRE: 17 23:12:50 -19380.022124 0.0023 FIRE: 18 23:12:50 -19380.022124 0.0023 FIRE: 19 23:12:50 -19380.022124 0.0022 FIRE: 20 23:12:50 -19380.022124 0.0021 FIRE: 21 23:12:50 -19380.022124 0.0020 FIRE: 22 23:12:50 -19380.022124 0.0015 FIRE: 23 23:12:50 -19380.022124 0.0012 FIRE: 24 23:12:51 -19380.022124 0.0011 FIRE: 25 23:12:51 -19380.022124 0.0011 FIRE: 26 23:12:51 -19380.022124 0.0011 FIRE: 27 23:12:51 -19380.022124 0.0011 FIRE: 28 23:12:51 -19380.022124 0.0011 FIRE: 29 23:12:51 -19380.022124 0.0011 FIRE: 30 23:12:51 -19380.022124 0.0011 FIRE: 31 23:12:51 -19380.022124 0.0010 FIRE: 32 23:12:51 -19380.022124 0.0015 FIRE: 33 23:12:51 -19380.022124 0.0015 FIRE: 34 23:12:51 -19380.022124 0.0015 FIRE: 35 23:12:51 -19380.022124 0.0014 FIRE: 36 23:12:51 -19380.022124 0.0014 FIRE: 37 23:12:51 -19380.022124 0.0014 FIRE: 38 23:12:51 -19380.022124 0.0010 FIRE: 39 23:12:51 -19380.022124 0.0010 FIRE: 40 23:12:52 -19380.022124 0.0010 FIRE: 41 23:12:52 -19380.022124 0.0010 FIRE: 42 23:12:52 -19380.022124 0.0010 FIRE: 43 23:12:52 -19380.022124 0.0010 FIRE: 44 23:12:52 -19380.022124 0.0014 FIRE: 45 23:12:52 -19380.022124 0.0014 FIRE: 46 23:12:52 -19380.022124 0.0014 FIRE: 47 23:12:52 -19380.022124 0.0014 FIRE: 48 23:12:52 -19380.022124 0.0014 FIRE: 49 23:12:52 -19380.022124 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250665 Iterations: 160 Function evaluations: 344 Current VFE: -109.250664973 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.9035086 Current Relaxation Volume: 57.4245098816 Current Cell: [[ 9.77254946e+00 0.00000000e+00 0.00000000e+00] [-4.88627490e+00 8.46327632e+00 0.00000000e+00] [ 3.87187772e-06 1.85568947e-06 1.60674535e+01]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax FIRE: 0 23:13:59 -19380.022124 0.0014 FIRE: 1 23:13:59 -19380.022125 0.0134 FIRE: 2 23:13:59 -19380.022116 0.0191 FIRE: 3 23:13:59 -19380.022121 0.0073 FIRE: 4 23:13:59 -19380.022126 0.0133 FIRE: 5 23:13:59 -19380.022126 0.0112 FIRE: 6 23:13:59 -19380.022125 0.0050 FIRE: 7 23:13:59 -19380.022123 0.0020 FIRE: 8 23:13:59 -19380.022123 0.0020 FIRE: 9 23:13:59 -19380.022123 0.0012 FIRE: 10 23:13:59 -19380.022123 0.0012 FIRE: 11 23:13:59 -19380.022123 0.0013 FIRE: 12 23:13:59 -19380.022123 0.0016 FIRE: 13 23:14:00 -19380.022123 0.0012 FIRE: 14 23:14:00 -19380.022123 0.0017 FIRE: 15 23:14:00 -19380.022123 0.0021 FIRE: 16 23:14:00 -19380.022123 0.0021 FIRE: 17 23:14:00 -19380.022123 0.0021 FIRE: 18 23:14:00 -19380.022124 0.0020 FIRE: 19 23:14:00 -19380.022124 0.0019 FIRE: 20 23:14:00 -19380.022124 0.0019 FIRE: 21 23:14:00 -19380.022124 0.0019 FIRE: 22 23:14:00 -19380.022124 0.0014 FIRE: 23 23:14:00 -19380.022124 0.0014 FIRE: 24 23:14:00 -19380.022124 0.0011 FIRE: 25 23:14:00 -19380.022124 0.0009 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250664 Iterations: 166 Function evaluations: 344 Current VFE: -109.250664411 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90350912 Current Relaxation Volume: 57.4245093642 Current Cell: [[ 9.77254952e+00 0.00000000e+00 0.00000000e+00] [-4.88627468e+00 8.46327634e+00 0.00000000e+00] [ 3.88239119e-06 1.91085721e-06 1.60674533e+01]] ========== Loop: 18 Position Relaxation... Step Time Energy fmax FIRE: 0 23:15:06 -19380.022124 0.0011 FIRE: 1 23:15:06 -19380.022125 0.0079 FIRE: 2 23:15:06 -19380.022125 0.0120 FIRE: 3 23:15:06 -19380.022124 0.0031 FIRE: 4 23:15:06 -19380.022123 0.0079 FIRE: 5 23:15:06 -19380.022123 0.0067 FIRE: 6 23:15:06 -19380.022124 0.0046 FIRE: 7 23:15:06 -19380.022124 0.0018 FIRE: 8 23:15:06 -19380.022125 0.0035 FIRE: 9 23:15:06 -19380.022125 0.0034 FIRE: 10 23:15:06 -19380.022125 0.0031 FIRE: 11 23:15:06 -19380.022124 0.0028 FIRE: 12 23:15:07 -19380.022124 0.0023 FIRE: 13 23:15:07 -19380.022124 0.0017 FIRE: 14 23:15:07 -19380.022124 0.0011 FIRE: 15 23:15:07 -19380.022124 0.0020 FIRE: 16 23:15:07 -19380.022124 0.0020 FIRE: 17 23:15:07 -19380.022124 0.0019 FIRE: 18 23:15:07 -19380.022124 0.0019 FIRE: 19 23:15:07 -19380.022124 0.0018 FIRE: 20 23:15:07 -19380.022124 0.0018 FIRE: 21 23:15:07 -19380.022124 0.0017 FIRE: 22 23:15:07 -19380.022124 0.0016 FIRE: 23 23:15:07 -19380.022124 0.0015 FIRE: 24 23:15:07 -19380.022124 0.0012 FIRE: 25 23:15:07 -19380.022124 0.0015 FIRE: 26 23:15:07 -19380.022124 0.0012 FIRE: 27 23:15:08 -19380.022124 0.0011 FIRE: 28 23:15:08 -19380.022124 0.0011 FIRE: 29 23:15:08 -19380.022124 0.0014 FIRE: 30 23:15:08 -19380.022124 0.0014 FIRE: 31 23:15:08 -19380.022124 0.0011 FIRE: 32 23:15:08 -19380.022124 0.0014 FIRE: 33 23:15:08 -19380.022124 0.0019 FIRE: 34 23:15:08 -19380.022124 0.0014 FIRE: 35 23:15:08 -19380.022124 0.0014 FIRE: 36 23:15:08 -19380.022124 0.0014 FIRE: 37 23:15:08 -19380.022124 0.0014 FIRE: 38 23:15:08 -19380.022124 0.0010 FIRE: 39 23:15:08 -19380.022124 0.0010 FIRE: 40 23:15:08 -19380.022124 0.0011 FIRE: 41 23:15:08 -19380.022124 0.0011 FIRE: 42 23:15:08 -19380.022124 0.0011 FIRE: 43 23:15:09 -19380.022124 0.0011 FIRE: 44 23:15:09 -19380.022124 0.0011 FIRE: 45 23:15:09 -19380.022124 0.0011 FIRE: 46 23:15:09 -19380.022124 0.0010 FIRE: 47 23:15:09 -19380.022124 0.0014 FIRE: 48 23:15:09 -19380.022124 0.0014 FIRE: 49 23:15:09 -19380.022124 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250665 Iterations: 169 Function evaluations: 357 Current VFE: -109.250665201 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90349446 Current Relaxation Volume: 57.4245240272 Current Cell: [[ 9.77254957e+00 0.00000000e+00 0.00000000e+00] [-4.88627459e+00 8.46327614e+00 0.00000000e+00] [ 3.90635356e-06 1.97661399e-06 1.60674534e+01]] ========== Loop: 19 Position Relaxation... Step Time Energy fmax FIRE: 0 23:16:04 -19380.022124 0.0019 FIRE: 1 23:16:04 -19380.022124 0.0132 FIRE: 2 23:16:04 -19380.022116 0.0188 FIRE: 3 23:16:04 -19380.022121 0.0073 FIRE: 4 23:16:04 -19380.022125 0.0130 FIRE: 5 23:16:04 -19380.022125 0.0110 FIRE: 6 23:16:04 -19380.022124 0.0049 FIRE: 7 23:16:04 -19380.022123 0.0020 FIRE: 8 23:16:04 -19380.022123 0.0019 FIRE: 9 23:16:04 -19380.022123 0.0017 FIRE: 10 23:16:04 -19380.022123 0.0016 FIRE: 11 23:16:04 -19380.022123 0.0014 FIRE: 12 23:16:04 -19380.022123 0.0013 FIRE: 13 23:16:05 -19380.022123 0.0012 FIRE: 14 23:16:05 -19380.022123 0.0017 FIRE: 15 23:16:05 -19380.022123 0.0017 FIRE: 16 23:16:05 -19380.022123 0.0017 FIRE: 17 23:16:05 -19380.022123 0.0017 FIRE: 18 23:16:05 -19380.022123 0.0012 FIRE: 19 23:16:05 -19380.022123 0.0012 FIRE: 20 23:16:05 -19380.022123 0.0012 FIRE: 21 23:16:05 -19380.022123 0.0012 FIRE: 22 23:16:05 -19380.022123 0.0012 FIRE: 23 23:16:05 -19380.022123 0.0012 FIRE: 24 23:16:05 -19380.022123 0.0016 FIRE: 25 23:16:05 -19380.022123 0.0016 FIRE: 26 23:16:05 -19380.022123 0.0016 FIRE: 27 23:16:05 -19380.022123 0.0016 FIRE: 28 23:16:06 -19380.022123 0.0016 FIRE: 29 23:16:06 -19380.022123 0.0016 FIRE: 30 23:16:06 -19380.022123 0.0011 FIRE: 31 23:16:06 -19380.022123 0.0011 FIRE: 32 23:16:06 -19380.022123 0.0011 FIRE: 33 23:16:06 -19380.022123 0.0011 FIRE: 34 23:16:06 -19380.022123 0.0011 FIRE: 35 23:16:06 -19380.022123 0.0016 FIRE: 36 23:16:06 -19380.022123 0.0016 FIRE: 37 23:16:06 -19380.022123 0.0016 FIRE: 38 23:16:06 -19380.022123 0.0016 FIRE: 39 23:16:06 -19380.022123 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250664 Iterations: 171 Function evaluations: 348 Current VFE: -109.250664162 Energy of Supercell: -19298.9039722 Unrelaxed Cell Volume: 1386.32801848 Current Relaxed Cell Volume: 1328.90349395 Current Relaxation Volume: 57.4245245355 Current Cell: [[ 9.77254959e+00 0.00000000e+00 0.00000000e+00] [-4.88627470e+00 8.46327611e+00 0.00000000e+00] [ 4.06060541e-06 1.98029508e-06 1.60674535e+01]] ========== Loop: 20 Position Relaxation... Step Time Energy fmax FIRE: 0 23:17:14 -19380.022123 0.0013 FIRE: 1 23:17:14 -19380.022126 0.0127 FIRE: 2 23:17:14 -19380.022117 0.0183 FIRE: 3 23:17:14 -19380.022121 0.0070 FIRE: 4 23:17:14 -19380.022126 0.0128 FIRE: 5 23:17:14 -19380.022126 0.0084 FIRE: 6 23:17:14 -19380.022125 0.0050 FIRE: 7 23:17:14 -19380.022124 0.0013 FIRE: 8 23:17:14 -19380.022122 0.0055 FIRE: 9 23:17:14 -19380.022123 0.0053 FIRE: 10 23:17:14 -19380.022123 0.0049 FIRE: 11 23:17:14 -19380.022123 0.0043 FIRE: 12 23:17:14 -19380.022123 0.0035 FIRE: 13 23:17:15 -19380.022123 0.0026 FIRE: 14 23:17:15 -19380.022124 0.0014 FIRE: 15 23:17:15 -19380.022124 0.0014 FIRE: 16 23:17:15 -19380.022124 0.0014 FIRE: 17 23:17:15 -19380.022124 0.0014 FIRE: 18 23:17:15 -19380.022124 0.0013 FIRE: 19 23:17:15 -19380.022124 0.0017 FIRE: 20 23:17:15 -19380.022124 0.0018 FIRE: 21 23:17:15 -19380.022124 0.0017 FIRE: 22 23:17:15 -19380.022124 0.0017 FIRE: 23 23:17:15 -19380.022124 0.0017 FIRE: 24 23:17:15 -19380.022124 0.0011 FIRE: 25 23:17:15 -19380.022124 0.0015 FIRE: 26 23:17:15 -19380.022124 0.0009 Relaxation Completed. Steps: 26 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.250665 Iterations: 173 Function evaluations: 356 Loops Limit Exceeded. Structure Unstable.