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: Ti hcp MSMEAM_Gibson_Ti__MO_309653492217_000 [2.9566147354799996, 4.680584311940001] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.78307368 0. 0. ] [-7.39153684 12.80251735 0. ] [ 0. 0. 23.40292156]] Unrelaxed Cell Vector: [14.783073677399997, -7.391536838699999, 12.80251735064544, 0.0, 0.0, 23.402921559700005] Unrelaxed Cell Energy: -1212.71286089 Energy of Unrelaxed Cell With Vacancy: -1212.71286089 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:15:57 -1206.428996 0.1136 FIRE: 1 02:15:58 -1206.432389 0.1166 FIRE: 2 02:15:59 -1206.438924 0.1410 FIRE: 3 02:16:00 -1206.449099 0.1296 FIRE: 4 02:16:00 -1206.460333 0.0878 FIRE: 5 02:16:01 -1206.471304 0.0780 FIRE: 6 02:16:02 -1206.480066 0.0626 FIRE: 7 02:16:03 -1206.483851 0.0642 FIRE: 8 02:16:03 -1206.484033 0.0628 FIRE: 9 02:16:04 -1206.484361 0.0598 FIRE: 10 02:16:05 -1206.484766 0.0529 FIRE: 11 02:16:06 -1206.485220 0.0493 FIRE: 12 02:16:06 -1206.485763 0.0451 FIRE: 13 02:16:07 -1206.486358 0.0403 FIRE: 14 02:16:08 -1206.487037 0.0406 FIRE: 15 02:16:09 -1206.487752 0.0314 FIRE: 16 02:16:09 -1206.488364 0.0318 FIRE: 17 02:16:10 -1206.489084 0.0314 FIRE: 18 02:16:11 -1206.489866 0.0312 FIRE: 19 02:16:12 -1206.490796 0.0309 FIRE: 20 02:16:12 -1206.491836 0.0301 FIRE: 21 02:16:13 -1206.492907 0.0322 FIRE: 22 02:16:14 -1206.494106 0.0388 FIRE: 23 02:16:15 -1206.495301 0.0485 FIRE: 24 02:16:15 -1206.497252 0.0503 FIRE: 25 02:16:16 -1206.500378 0.0425 FIRE: 26 02:16:17 -1206.502685 0.0483 FIRE: 27 02:16:18 -1206.503133 0.0460 FIRE: 28 02:16:18 -1206.503860 0.0407 FIRE: 29 02:16:19 -1206.504632 0.0259 FIRE: 30 02:16:20 -1206.505380 0.0225 FIRE: 31 02:16:21 -1206.506124 0.0236 FIRE: 32 02:16:21 -1206.506665 0.0210 FIRE: 33 02:16:22 -1206.506968 0.0229 FIRE: 34 02:16:23 -1206.507156 0.0251 FIRE: 35 02:16:23 -1206.507219 0.0248 FIRE: 36 02:16:24 -1206.507329 0.0242 FIRE: 37 02:16:25 -1206.507461 0.0207 FIRE: 38 02:16:26 -1206.507595 0.0210 FIRE: 39 02:16:26 -1206.507728 0.0205 FIRE: 40 02:16:27 -1206.507852 0.0215 FIRE: 41 02:16:28 -1206.507964 0.0197 FIRE: 42 02:16:29 -1206.508065 0.0219 FIRE: 43 02:16:29 -1206.508150 0.0233 FIRE: 44 02:16:30 -1206.508235 0.0199 FIRE: 45 02:16:31 -1206.508317 0.0213 FIRE: 46 02:16:32 -1206.508426 0.0223 FIRE: 47 02:16:32 -1206.508600 0.0248 FIRE: 48 02:16:33 -1206.508810 0.0226 FIRE: 49 02:16:34 -1206.508973 0.0205 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.292128 Iterations: 247 Function evaluations: 493 Current VFE: 1.29212830371 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4403.23697785 Current Relaxation Volume: 26.0129978327 Current Cell: [[ 1.47967525e+01 0.00000000e+00 0.00000000e+00] [-7.39845578e+00 1.28142092e+01 0.00000000e+00] [-4.42851418e-05 2.55571808e-04 2.32227603e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:25:08 -1206.569881 0.0714 FIRE: 1 02:25:08 -1206.575551 0.0707 FIRE: 2 02:25:09 -1206.586334 0.0727 FIRE: 3 02:25:10 -1206.600568 0.0663 FIRE: 4 02:25:11 -1206.613307 0.0537 FIRE: 5 02:25:12 -1206.618410 0.0624 FIRE: 6 02:25:12 -1206.618681 0.0598 FIRE: 7 02:25:13 -1206.619178 0.0527 FIRE: 8 02:25:14 -1206.619815 0.0470 FIRE: 9 02:25:15 -1206.620502 0.0380 FIRE: 10 02:25:15 -1206.621142 0.0258 FIRE: 11 02:25:16 -1206.621673 0.0245 FIRE: 12 02:25:17 -1206.622101 0.0311 FIRE: 13 02:25:18 -1206.622518 0.0402 FIRE: 14 02:25:19 -1206.622940 0.0416 FIRE: 15 02:25:19 -1206.623334 0.0226 FIRE: 16 02:25:20 -1206.623600 0.0190 FIRE: 17 02:25:21 -1206.623756 0.0367 FIRE: 18 02:25:22 -1206.624007 0.0354 FIRE: 19 02:25:22 -1206.624258 0.0206 FIRE: 20 02:25:23 -1206.624300 0.0198 FIRE: 21 02:25:24 -1206.624375 0.0181 FIRE: 22 02:25:25 -1206.624479 0.0168 FIRE: 23 02:25:26 -1206.624591 0.0135 FIRE: 24 02:25:26 -1206.624700 0.0126 FIRE: 25 02:25:27 -1206.624804 0.0113 FIRE: 26 02:25:28 -1206.624901 0.0117 FIRE: 27 02:25:29 -1206.625008 0.0117 FIRE: 28 02:25:29 -1206.625118 0.0111 FIRE: 29 02:25:30 -1206.625233 0.0128 FIRE: 30 02:25:31 -1206.625339 0.0119 FIRE: 31 02:25:32 -1206.625406 0.0136 FIRE: 32 02:25:33 -1206.625411 0.0131 FIRE: 33 02:25:33 -1206.625421 0.0122 FIRE: 34 02:25:34 -1206.625433 0.0130 FIRE: 35 02:25:35 -1206.625445 0.0124 FIRE: 36 02:25:36 -1206.625458 0.0082 FIRE: 37 02:25:36 -1206.625469 0.0083 FIRE: 38 02:25:37 -1206.625480 0.0084 FIRE: 39 02:25:38 -1206.625492 0.0106 FIRE: 40 02:25:39 -1206.625507 0.0106 FIRE: 41 02:25:39 -1206.625521 0.0125 FIRE: 42 02:25:40 -1206.625529 0.0125 FIRE: 43 02:25:41 -1206.625540 0.0124 FIRE: 44 02:25:42 -1206.625555 0.0133 FIRE: 45 02:25:42 -1206.625569 0.0141 FIRE: 46 02:25:43 -1206.625578 0.0129 FIRE: 47 02:25:44 -1206.625582 0.0124 FIRE: 48 02:25:45 -1206.625587 0.0119 FIRE: 49 02:25:45 -1206.625590 0.0115 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236312 Iterations: 233 Function evaluations: 455 Current VFE: 1.23631170316 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.18614785 Current Relaxation Volume: 25.0638278357 Current Cell: [[ 1.47981803e+01 0.00000000e+00 0.00000000e+00] [-7.39908105e+00 1.28155687e+01 0.00000000e+00] [-4.54009076e-05 2.52093963e-04 2.32230615e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:31:31 -1206.625698 0.0142 FIRE: 1 02:31:31 -1206.625722 0.0083 FIRE: 2 02:31:32 -1206.625735 0.0122 FIRE: 3 02:31:33 -1206.625738 0.0071 FIRE: 4 02:31:34 -1206.625740 0.0084 FIRE: 5 02:31:34 -1206.625743 0.0115 FIRE: 6 02:31:35 -1206.625745 0.0081 FIRE: 7 02:31:36 -1206.625747 0.0118 FIRE: 8 02:31:37 -1206.625748 0.0072 FIRE: 9 02:31:37 -1206.625749 0.0074 FIRE: 10 02:31:38 -1206.625749 0.0117 FIRE: 11 02:31:39 -1206.625750 0.0117 FIRE: 12 02:31:40 -1206.625751 0.0073 FIRE: 13 02:31:40 -1206.625752 0.0079 FIRE: 14 02:31:41 -1206.625752 0.0085 FIRE: 15 02:31:42 -1206.625752 0.0073 FIRE: 16 02:31:43 -1206.625752 0.0073 FIRE: 17 02:31:43 -1206.625752 0.0084 FIRE: 18 02:31:44 -1206.625753 0.0071 FIRE: 19 02:31:45 -1206.625753 0.0071 FIRE: 20 02:31:46 -1206.625753 0.0070 FIRE: 21 02:31:46 -1206.625753 0.0077 FIRE: 22 02:31:47 -1206.625754 0.0103 FIRE: 23 02:31:48 -1206.625754 0.0110 FIRE: 24 02:31:49 -1206.625754 0.0110 FIRE: 25 02:31:49 -1206.625754 0.0085 FIRE: 26 02:31:50 -1206.625755 0.0085 FIRE: 27 02:31:51 -1206.625755 0.0104 FIRE: 28 02:31:52 -1206.625756 0.0109 FIRE: 29 02:31:52 -1206.625757 0.0103 FIRE: 30 02:31:53 -1206.625757 0.0087 FIRE: 31 02:31:54 -1206.625758 0.0116 FIRE: 32 02:31:55 -1206.625759 0.0109 FIRE: 33 02:31:55 -1206.625761 0.0112 FIRE: 34 02:31:56 -1206.625762 0.0118 FIRE: 35 02:31:57 -1206.625763 0.0117 FIRE: 36 02:31:58 -1206.625763 0.0073 FIRE: 37 02:31:58 -1206.625763 0.0116 FIRE: 38 02:31:59 -1206.625763 0.0116 FIRE: 39 02:32:00 -1206.625763 0.0108 FIRE: 40 02:32:01 -1206.625764 0.0085 FIRE: 41 02:32:02 -1206.625764 0.0102 FIRE: 42 02:32:02 -1206.625764 0.0108 FIRE: 43 02:32:03 -1206.625764 0.0109 FIRE: 44 02:32:04 -1206.625764 0.0108 FIRE: 45 02:32:05 -1206.625764 0.0108 FIRE: 46 02:32:05 -1206.625764 0.0108 FIRE: 47 02:32:06 -1206.625764 0.0080 FIRE: 48 02:32:07 -1206.625764 0.0080 FIRE: 49 02:32:08 -1206.625764 0.0080 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236240 Iterations: 216 Function evaluations: 439 Current VFE: 1.2362400234 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.3228376 Current Relaxation Volume: 24.927138087 Current Cell: [[ 1.47984937e+01 0.00000000e+00 0.00000000e+00] [-7.39925351e+00 1.28158329e+01 0.00000000e+00] [-4.62987219e-05 2.53565378e-04 2.32228114e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 02:37:40 -1206.625769 0.0151 FIRE: 1 02:37:41 -1206.625765 0.0162 FIRE: 2 02:37:42 -1206.625769 0.0159 FIRE: 3 02:37:43 -1206.625773 0.0084 FIRE: 4 02:37:43 -1206.625774 0.0083 FIRE: 5 02:37:44 -1206.625775 0.0111 FIRE: 6 02:37:45 -1206.625775 0.0111 FIRE: 7 02:37:46 -1206.625775 0.0068 FIRE: 8 02:37:46 -1206.625775 0.0078 FIRE: 9 02:37:47 -1206.625776 0.0084 FIRE: 10 02:37:48 -1206.625776 0.0110 FIRE: 11 02:37:49 -1206.625776 0.0084 FIRE: 12 02:37:49 -1206.625776 0.0116 FIRE: 13 02:37:50 -1206.625776 0.0115 FIRE: 14 02:37:51 -1206.625776 0.0114 FIRE: 15 02:37:52 -1206.625776 0.0116 FIRE: 16 02:37:52 -1206.625776 0.0111 FIRE: 17 02:37:53 -1206.625776 0.0111 FIRE: 18 02:37:54 -1206.625777 0.0111 FIRE: 19 02:37:55 -1206.625777 0.0104 FIRE: 20 02:37:55 -1206.625777 0.0078 FIRE: 21 02:37:56 -1206.625777 0.0078 FIRE: 22 02:37:57 -1206.625777 0.0078 FIRE: 23 02:37:58 -1206.625777 0.0078 FIRE: 24 02:37:59 -1206.625777 0.0110 FIRE: 25 02:37:59 -1206.625777 0.0110 FIRE: 26 02:38:00 -1206.625777 0.0110 FIRE: 27 02:38:01 -1206.625777 0.0110 FIRE: 28 02:38:02 -1206.625777 0.0104 FIRE: 29 02:38:02 -1206.625777 0.0083 FIRE: 30 02:38:03 -1206.625777 0.0116 FIRE: 31 02:38:04 -1206.625777 0.0116 FIRE: 32 02:38:05 -1206.625777 0.0116 FIRE: 33 02:38:05 -1206.625777 0.0110 FIRE: 34 02:38:06 -1206.625777 0.0110 FIRE: 35 02:38:07 -1206.625777 0.0109 FIRE: 36 02:38:08 -1206.625777 0.0110 FIRE: 37 02:38:08 -1206.625777 0.0110 FIRE: 38 02:38:09 -1206.625777 0.0110 FIRE: 39 02:38:10 -1206.625777 0.0110 FIRE: 40 02:38:11 -1206.625777 0.0110 FIRE: 41 02:38:11 -1206.625777 0.0110 FIRE: 42 02:38:12 -1206.625777 0.0109 FIRE: 43 02:38:13 -1206.625777 0.0104 FIRE: 44 02:38:14 -1206.625777 0.0104 FIRE: 45 02:38:14 -1206.625777 0.0116 FIRE: 46 02:38:15 -1206.625777 0.0104 FIRE: 47 02:38:16 -1206.625777 0.0109 FIRE: 48 02:38:17 -1206.625777 0.0084 FIRE: 49 02:38:17 -1206.625777 0.0084 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236231 Iterations: 214 Function evaluations: 416 Current VFE: 1.23623076858 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.40078258 Current Relaxation Volume: 24.8491931044 Current Cell: [[ 1.47986728e+01 0.00000000e+00 0.00000000e+00] [-7.39934331e+00 1.28159896e+01 0.00000000e+00] [-4.69296225e-05 2.52979569e-04 2.32226575e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 02:43:33 -1206.625779 0.0082 FIRE: 1 02:43:33 -1206.625772 0.0137 FIRE: 2 02:43:34 -1206.625776 0.0122 FIRE: 3 02:43:35 -1206.625780 0.0140 FIRE: 4 02:43:36 -1206.625781 0.0121 FIRE: 5 02:43:36 -1206.625782 0.0084 FIRE: 6 02:43:37 -1206.625782 0.0111 FIRE: 7 02:43:38 -1206.625782 0.0109 FIRE: 8 02:43:39 -1206.625782 0.0114 FIRE: 9 02:43:39 -1206.625782 0.0116 FIRE: 10 02:43:40 -1206.625782 0.0116 FIRE: 11 02:43:41 -1206.625782 0.0116 FIRE: 12 02:43:42 -1206.625782 0.0116 FIRE: 13 02:43:42 -1206.625782 0.0085 FIRE: 14 02:43:43 -1206.625782 0.0085 FIRE: 15 02:43:44 -1206.625783 0.0110 FIRE: 16 02:43:45 -1206.625783 0.0109 FIRE: 17 02:43:45 -1206.625783 0.0109 FIRE: 18 02:43:46 -1206.625783 0.0109 FIRE: 19 02:43:47 -1206.625783 0.0080 FIRE: 20 02:43:48 -1206.625783 0.0085 FIRE: 21 02:43:49 -1206.625783 0.0110 FIRE: 22 02:43:49 -1206.625783 0.0110 FIRE: 23 02:43:50 -1206.625783 0.0085 FIRE: 24 02:43:51 -1206.625783 0.0072 FIRE: 25 02:43:52 -1206.625783 0.0103 FIRE: 26 02:43:52 -1206.625783 0.0114 FIRE: 27 02:43:53 -1206.625783 0.0116 FIRE: 28 02:43:54 -1206.625783 0.0116 FIRE: 29 02:43:55 -1206.625783 0.0085 FIRE: 30 02:43:55 -1206.625783 0.0109 FIRE: 31 02:43:56 -1206.625783 0.0085 FIRE: 32 02:43:57 -1206.625783 0.0108 FIRE: 33 02:43:58 -1206.625783 0.0116 FIRE: 34 02:43:58 -1206.625783 0.0110 FIRE: 35 02:43:59 -1206.625783 0.0085 FIRE: 36 02:44:00 -1206.625783 0.0085 FIRE: 37 02:44:01 -1206.625783 0.0103 FIRE: 38 02:44:01 -1206.625783 0.0107 FIRE: 39 02:44:02 -1206.625783 0.0107 FIRE: 40 02:44:03 -1206.625783 0.0069 FIRE: 41 02:44:04 -1206.625783 0.0066 FIRE: 42 02:44:04 -1206.625783 0.0080 FIRE: 43 02:44:05 -1206.625783 0.0085 FIRE: 44 02:44:06 -1206.625783 0.0085 FIRE: 45 02:44:07 -1206.625783 0.0085 FIRE: 46 02:44:07 -1206.625783 0.0103 FIRE: 47 02:44:08 -1206.625783 0.0108 FIRE: 48 02:44:09 -1206.625783 0.0103 FIRE: 49 02:44:10 -1206.625783 0.0103 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236226 Iterations: 208 Function evaluations: 415 Current VFE: 1.23622585062 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.42714935 Current Relaxation Volume: 24.8228263384 Current Cell: [[ 1.47987341e+01 0.00000000e+00 0.00000000e+00] [-7.39937353e+00 1.28160420e+01 0.00000000e+00] [-4.70247592e-05 2.52188954e-04 2.32226055e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 02:49:24 -1206.625784 0.0072 FIRE: 1 02:49:25 -1206.625777 0.0066 FIRE: 2 02:49:26 -1206.625780 0.0083 FIRE: 3 02:49:26 -1206.625784 0.0120 FIRE: 4 02:49:27 -1206.625782 0.0128 FIRE: 5 02:49:28 -1206.625783 0.0128 FIRE: 6 02:49:29 -1206.625784 0.0108 FIRE: 7 02:49:29 -1206.625785 0.0086 FIRE: 8 02:49:30 -1206.625785 0.0108 FIRE: 9 02:49:31 -1206.625785 0.0103 FIRE: 10 02:49:32 -1206.625785 0.0083 FIRE: 11 02:49:32 -1206.625786 0.0086 FIRE: 12 02:49:33 -1206.625786 0.0111 FIRE: 13 02:49:34 -1206.625786 0.0102 FIRE: 14 02:49:35 -1206.625786 0.0086 FIRE: 15 02:49:35 -1206.625786 0.0102 FIRE: 16 02:49:36 -1206.625786 0.0081 FIRE: 17 02:49:37 -1206.625786 0.0110 FIRE: 18 02:49:38 -1206.625787 0.0114 FIRE: 19 02:49:39 -1206.625787 0.0114 FIRE: 20 02:49:39 -1206.625787 0.0069 FIRE: 21 02:49:40 -1206.625787 0.0086 FIRE: 22 02:49:41 -1206.625787 0.0086 FIRE: 23 02:49:42 -1206.625787 0.0086 FIRE: 24 02:49:42 -1206.625787 0.0109 FIRE: 25 02:49:43 -1206.625787 0.0102 FIRE: 26 02:49:44 -1206.625787 0.0081 FIRE: 27 02:49:45 -1206.625787 0.0102 FIRE: 28 02:49:45 -1206.625787 0.0114 FIRE: 29 02:49:46 -1206.625787 0.0107 FIRE: 30 02:49:47 -1206.625787 0.0072 FIRE: 31 02:49:48 -1206.625787 0.0107 FIRE: 32 02:49:48 -1206.625787 0.0072 FIRE: 33 02:49:49 -1206.625787 0.0086 FIRE: 34 02:49:50 -1206.625787 0.0107 FIRE: 35 02:49:51 -1206.625787 0.0107 FIRE: 36 02:49:51 -1206.625787 0.0069 FIRE: 37 02:49:52 -1206.625787 0.0116 FIRE: 38 02:49:53 -1206.625787 0.0116 FIRE: 39 02:49:54 -1206.625787 0.0086 FIRE: 40 02:49:54 -1206.625787 0.0081 FIRE: 41 02:49:55 -1206.625787 0.0086 FIRE: 42 02:49:56 -1206.625787 0.0102 FIRE: 43 02:49:57 -1206.625787 0.0107 FIRE: 44 02:49:57 -1206.625787 0.0111 FIRE: 45 02:49:58 -1206.625787 0.0111 FIRE: 46 02:49:59 -1206.625787 0.0102 FIRE: 47 02:50:00 -1206.625787 0.0086 FIRE: 48 02:50:00 -1206.625787 0.0081 FIRE: 49 02:50:01 -1206.625787 0.0107 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236222 Iterations: 235 Function evaluations: 461 Current VFE: 1.23622230869 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.4433528 Current Relaxation Volume: 24.8066228887 Current Cell: [[ 1.47987713e+01 0.00000000e+00 0.00000000e+00] [-7.39939183e+00 1.28160745e+01 0.00000000e+00] [-4.77358488e-05 2.51741417e-04 2.32225735e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 02:55:50 -1206.625787 0.0125 FIRE: 1 02:55:51 -1206.625778 0.0141 FIRE: 2 02:55:52 -1206.625782 0.0126 FIRE: 3 02:55:53 -1206.625787 0.0089 FIRE: 4 02:55:53 -1206.625784 0.0130 FIRE: 5 02:55:54 -1206.625785 0.0118 FIRE: 6 02:55:55 -1206.625787 0.0115 FIRE: 7 02:55:56 -1206.625788 0.0106 FIRE: 8 02:55:56 -1206.625788 0.0102 FIRE: 9 02:55:57 -1206.625788 0.0085 FIRE: 10 02:55:58 -1206.625788 0.0085 FIRE: 11 02:55:59 -1206.625788 0.0084 FIRE: 12 02:55:59 -1206.625789 0.0087 FIRE: 13 02:56:00 -1206.625789 0.0083 FIRE: 14 02:56:01 -1206.625789 0.0106 FIRE: 15 02:56:02 -1206.625789 0.0109 FIRE: 16 02:56:02 -1206.625789 0.0115 FIRE: 17 02:56:03 -1206.625789 0.0116 FIRE: 18 02:56:04 -1206.625789 0.0105 FIRE: 19 02:56:05 -1206.625789 0.0087 FIRE: 20 02:56:05 -1206.625789 0.0087 FIRE: 21 02:56:06 -1206.625789 0.0087 FIRE: 22 02:56:07 -1206.625789 0.0105 FIRE: 23 02:56:08 -1206.625789 0.0087 FIRE: 24 02:56:08 -1206.625789 0.0087 FIRE: 25 02:56:09 -1206.625789 0.0083 FIRE: 26 02:56:10 -1206.625789 0.0083 FIRE: 27 02:56:11 -1206.625789 0.0116 FIRE: 28 02:56:11 -1206.625789 0.0083 FIRE: 29 02:56:12 -1206.625789 0.0101 FIRE: 30 02:56:13 -1206.625789 0.0087 FIRE: 31 02:56:14 -1206.625789 0.0087 FIRE: 32 02:56:15 -1206.625789 0.0114 FIRE: 33 02:56:15 -1206.625789 0.0116 FIRE: 34 02:56:16 -1206.625789 0.0105 FIRE: 35 02:56:17 -1206.625790 0.0109 FIRE: 36 02:56:18 -1206.625790 0.0111 FIRE: 37 02:56:18 -1206.625790 0.0105 FIRE: 38 02:56:19 -1206.625790 0.0083 FIRE: 39 02:56:20 -1206.625790 0.0083 FIRE: 40 02:56:21 -1206.625790 0.0111 FIRE: 41 02:56:21 -1206.625790 0.0114 FIRE: 42 02:56:22 -1206.625790 0.0105 FIRE: 43 02:56:23 -1206.625790 0.0116 FIRE: 44 02:56:24 -1206.625790 0.0105 FIRE: 45 02:56:24 -1206.625790 0.0070 FIRE: 46 02:56:25 -1206.625790 0.0105 FIRE: 47 02:56:26 -1206.625790 0.0105 FIRE: 48 02:56:27 -1206.625790 0.0114 FIRE: 49 02:56:27 -1206.625790 0.0109 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236219 Iterations: 245 Function evaluations: 476 Current VFE: 1.2362194143 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.47327937 Current Relaxation Volume: 24.7766963159 Current Cell: [[ 1.47988404e+01 0.00000000e+00 0.00000000e+00] [-7.39942644e+00 1.28161339e+01 0.00000000e+00] [-4.94284442e-05 2.51626043e-04 2.32225153e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 03:02:28 -1206.625790 0.0088 FIRE: 1 03:02:29 -1206.625781 0.0124 FIRE: 2 03:02:29 -1206.625785 0.0117 FIRE: 3 03:02:30 -1206.625790 0.0105 FIRE: 4 03:02:31 -1206.625785 0.0156 FIRE: 5 03:02:32 -1206.625787 0.0141 FIRE: 6 03:02:32 -1206.625788 0.0103 FIRE: 7 03:02:33 -1206.625790 0.0106 FIRE: 8 03:02:34 -1206.625791 0.0113 FIRE: 9 03:02:35 -1206.625791 0.0113 FIRE: 10 03:02:36 -1206.625791 0.0088 FIRE: 11 03:02:36 -1206.625791 0.0088 FIRE: 12 03:02:37 -1206.625792 0.0084 FIRE: 13 03:02:38 -1206.625792 0.0101 FIRE: 14 03:02:39 -1206.625792 0.0101 FIRE: 15 03:02:39 -1206.625792 0.0101 FIRE: 16 03:02:40 -1206.625792 0.0104 FIRE: 17 03:02:41 -1206.625792 0.0105 FIRE: 18 03:02:42 -1206.625792 0.0105 FIRE: 19 03:02:42 -1206.625792 0.0088 FIRE: 20 03:02:43 -1206.625792 0.0087 FIRE: 21 03:02:44 -1206.625792 0.0087 FIRE: 22 03:02:45 -1206.625792 0.0104 FIRE: 23 03:02:45 -1206.625792 0.0065 FIRE: 24 03:02:46 -1206.625792 0.0111 FIRE: 25 03:02:47 -1206.625792 0.0111 FIRE: 26 03:02:48 -1206.625792 0.0087 FIRE: 27 03:02:48 -1206.625792 0.0104 FIRE: 28 03:02:49 -1206.625792 0.0104 FIRE: 29 03:02:50 -1206.625792 0.0087 FIRE: 30 03:02:51 -1206.625792 0.0087 FIRE: 31 03:02:51 -1206.625792 0.0087 FIRE: 32 03:02:52 -1206.625792 0.0087 FIRE: 33 03:02:53 -1206.625792 0.0087 FIRE: 34 03:02:54 -1206.625792 0.0087 FIRE: 35 03:02:54 -1206.625793 0.0087 FIRE: 36 03:02:55 -1206.625793 0.0087 FIRE: 37 03:02:56 -1206.625793 0.0104 FIRE: 38 03:02:57 -1206.625793 0.0087 FIRE: 39 03:02:57 -1206.625793 0.0060 FIRE: 40 03:02:58 -1206.625793 0.0066 FIRE: 41 03:02:59 -1206.625793 0.0066 FIRE: 42 03:03:00 -1206.625793 0.0101 FIRE: 43 03:03:00 -1206.625793 0.0101 FIRE: 44 03:03:01 -1206.625793 0.0101 FIRE: 45 03:03:02 -1206.625793 0.0101 FIRE: 46 03:03:03 -1206.625793 0.0087 FIRE: 47 03:03:03 -1206.625793 0.0087 FIRE: 48 03:03:04 -1206.625793 0.0087 FIRE: 49 03:03:05 -1206.625793 0.0087 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236217 Iterations: 245 Function evaluations: 480 Current VFE: 1.23621683624 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.4892387 Current Relaxation Volume: 24.7607369881 Current Cell: [[ 1.47988772e+01 0.00000000e+00 0.00000000e+00] [-7.39944467e+00 1.28161660e+01 0.00000000e+00] [-4.92057784e-05 2.51652844e-04 2.32224836e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 03:09:09 -1206.625793 0.0089 FIRE: 1 03:09:09 -1206.625784 0.0141 FIRE: 2 03:09:10 -1206.625788 0.0111 FIRE: 3 03:09:11 -1206.625792 0.0104 FIRE: 4 03:09:12 -1206.625789 0.0146 FIRE: 5 03:09:12 -1206.625790 0.0145 FIRE: 6 03:09:13 -1206.625791 0.0092 FIRE: 7 03:09:14 -1206.625792 0.0089 FIRE: 8 03:09:15 -1206.625793 0.0104 FIRE: 9 03:09:15 -1206.625793 0.0111 FIRE: 10 03:09:16 -1206.625793 0.0086 FIRE: 11 03:09:17 -1206.625794 0.0085 FIRE: 12 03:09:18 -1206.625794 0.0088 FIRE: 13 03:09:18 -1206.625794 0.0115 FIRE: 14 03:09:19 -1206.625794 0.0114 FIRE: 15 03:09:20 -1206.625794 0.0114 FIRE: 16 03:09:21 -1206.625794 0.0070 FIRE: 17 03:09:21 -1206.625794 0.0116 FIRE: 18 03:09:22 -1206.625794 0.0111 FIRE: 19 03:09:23 -1206.625794 0.0111 FIRE: 20 03:09:24 -1206.625794 0.0100 FIRE: 21 03:09:24 -1206.625794 0.0110 FIRE: 22 03:09:25 -1206.625794 0.0084 FIRE: 23 03:09:26 -1206.625794 0.0085 FIRE: 24 03:09:27 -1206.625794 0.0100 FIRE: 25 03:09:27 -1206.625794 0.0066 FIRE: 26 03:09:28 -1206.625794 0.0088 FIRE: 27 03:09:29 -1206.625794 0.0072 FIRE: 28 03:09:30 -1206.625794 0.0103 FIRE: 29 03:09:30 -1206.625794 0.0100 FIRE: 30 03:09:31 -1206.625794 0.0085 FIRE: 31 03:09:32 -1206.625794 0.0085 FIRE: 32 03:09:33 -1206.625794 0.0074 FIRE: 33 03:09:33 -1206.625794 0.0084 FIRE: 34 03:09:34 -1206.625794 0.0103 FIRE: 35 03:09:35 -1206.625794 0.0070 FIRE: 36 03:09:36 -1206.625794 0.0115 FIRE: 37 03:09:36 -1206.625794 0.0100 FIRE: 38 03:09:37 -1206.625794 0.0088 FIRE: 39 03:09:38 -1206.625795 0.0084 FIRE: 40 03:09:39 -1206.625795 0.0084 FIRE: 41 03:09:39 -1206.625795 0.0109 FIRE: 42 03:09:40 -1206.625795 0.0103 FIRE: 43 03:09:41 -1206.625795 0.0103 FIRE: 44 03:09:42 -1206.625795 0.0100 FIRE: 45 03:09:42 -1206.625795 0.0069 FIRE: 46 03:09:43 -1206.625795 0.0100 FIRE: 47 03:09:44 -1206.625795 0.0084 FIRE: 48 03:09:45 -1206.625795 0.0084 FIRE: 49 03:09:45 -1206.625795 0.0084 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236215 Iterations: 211 Function evaluations: 416 Current VFE: 1.23621486127 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.50198557 Current Relaxation Volume: 24.747990115 Current Cell: [[ 1.47989067e+01 0.00000000e+00 0.00000000e+00] [-7.39945889e+00 1.28161915e+01 0.00000000e+00] [-4.93945680e-05 2.51516541e-04 2.32224581e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax FIRE: 0 03:15:01 -1206.625795 0.0089 FIRE: 1 03:15:01 -1206.625787 0.0124 FIRE: 2 03:15:02 -1206.625790 0.0120 FIRE: 3 03:15:03 -1206.625794 0.0088 FIRE: 4 03:15:04 -1206.625791 0.0141 FIRE: 5 03:15:04 -1206.625792 0.0118 FIRE: 6 03:15:05 -1206.625794 0.0105 FIRE: 7 03:15:06 -1206.625795 0.0086 FIRE: 8 03:15:07 -1206.625794 0.0117 FIRE: 9 03:15:07 -1206.625795 0.0117 FIRE: 10 03:15:08 -1206.625795 0.0116 FIRE: 11 03:15:09 -1206.625795 0.0100 FIRE: 12 03:15:10 -1206.625796 0.0088 FIRE: 13 03:15:10 -1206.625796 0.0088 FIRE: 14 03:15:11 -1206.625796 0.0085 FIRE: 15 03:15:12 -1206.625796 0.0070 FIRE: 16 03:15:13 -1206.625796 0.0060 FIRE: 17 03:15:13 -1206.625796 0.0065 FIRE: 18 03:15:14 -1206.625796 0.0086 FIRE: 19 03:15:15 -1206.625796 0.0065 FIRE: 20 03:15:16 -1206.625796 0.0100 FIRE: 21 03:15:16 -1206.625796 0.0100 FIRE: 22 03:15:17 -1206.625796 0.0100 FIRE: 23 03:15:18 -1206.625796 0.0100 FIRE: 24 03:15:19 -1206.625796 0.0100 FIRE: 25 03:15:19 -1206.625796 0.0100 FIRE: 26 03:15:20 -1206.625796 0.0100 FIRE: 27 03:15:21 -1206.625796 0.0100 FIRE: 28 03:15:22 -1206.625796 0.0102 FIRE: 29 03:15:22 -1206.625796 0.0072 FIRE: 30 03:15:23 -1206.625796 0.0072 FIRE: 31 03:15:24 -1206.625796 0.0088 FIRE: 32 03:15:25 -1206.625796 0.0103 FIRE: 33 03:15:25 -1206.625796 0.0103 FIRE: 34 03:15:26 -1206.625796 0.0085 FIRE: 35 03:15:27 -1206.625796 0.0085 FIRE: 36 03:15:28 -1206.625796 0.0088 FIRE: 37 03:15:29 -1206.625796 0.0072 FIRE: 38 03:15:29 -1206.625796 0.0099 FIRE: 39 03:15:30 -1206.625796 0.0116 FIRE: 40 03:15:31 -1206.625796 0.0109 FIRE: 41 03:15:32 -1206.625796 0.0103 FIRE: 42 03:15:32 -1206.625796 0.0100 FIRE: 43 03:15:33 -1206.625796 0.0100 FIRE: 44 03:15:34 -1206.625796 0.0099 FIRE: 45 03:15:35 -1206.625796 0.0099 FIRE: 46 03:15:35 -1206.625796 0.0085 FIRE: 47 03:15:36 -1206.625796 0.0088 FIRE: 48 03:15:37 -1206.625796 0.0085 FIRE: 49 03:15:38 -1206.625796 0.0085 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236213 Iterations: 212 Function evaluations: 423 Current VFE: 1.23621297743 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.51599648 Current Relaxation Volume: 24.7339792043 Current Cell: [[ 1.47989397e+01 0.00000000e+00 0.00000000e+00] [-7.39947604e+00 1.28162194e+01 0.00000000e+00] [-4.96773308e-05 2.49952620e-04 2.32224298e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax FIRE: 0 03:20:58 -1206.625796 0.0085 FIRE: 1 03:20:59 -1206.625789 0.0114 FIRE: 2 03:21:00 -1206.625792 0.0116 FIRE: 3 03:21:00 -1206.625796 0.0137 FIRE: 4 03:21:01 -1206.625793 0.0130 FIRE: 5 03:21:02 -1206.625794 0.0119 FIRE: 6 03:21:03 -1206.625795 0.0104 FIRE: 7 03:21:03 -1206.625796 0.0090 FIRE: 8 03:21:04 -1206.625796 0.0113 FIRE: 9 03:21:05 -1206.625797 0.0112 FIRE: 10 03:21:06 -1206.625797 0.0112 FIRE: 11 03:21:06 -1206.625797 0.0111 FIRE: 12 03:21:07 -1206.625797 0.0115 FIRE: 13 03:21:08 -1206.625797 0.0115 FIRE: 14 03:21:09 -1206.625797 0.0089 FIRE: 15 03:21:09 -1206.625798 0.0069 FIRE: 16 03:21:10 -1206.625798 0.0059 FIRE: 17 03:21:11 -1206.625798 0.0086 FIRE: 18 03:21:12 -1206.625798 0.0067 FIRE: 19 03:21:12 -1206.625798 0.0099 FIRE: 20 03:21:13 -1206.625798 0.0102 FIRE: 21 03:21:14 -1206.625798 0.0102 FIRE: 22 03:21:15 -1206.625798 0.0102 FIRE: 23 03:21:15 -1206.625798 0.0066 FIRE: 24 03:21:16 -1206.625798 0.0088 FIRE: 25 03:21:17 -1206.625798 0.0088 FIRE: 26 03:21:18 -1206.625798 0.0069 FIRE: 27 03:21:18 -1206.625798 0.0068 FIRE: 28 03:21:19 -1206.625798 0.0111 FIRE: 29 03:21:20 -1206.625798 0.0111 FIRE: 30 03:21:21 -1206.625798 0.0086 FIRE: 31 03:21:21 -1206.625798 0.0089 FIRE: 32 03:21:22 -1206.625798 0.0111 FIRE: 33 03:21:23 -1206.625798 0.0111 FIRE: 34 03:21:24 -1206.625798 0.0100 FIRE: 35 03:21:24 -1206.625798 0.0114 FIRE: 36 03:21:25 -1206.625798 0.0114 FIRE: 37 03:21:26 -1206.625798 0.0102 FIRE: 38 03:21:27 -1206.625798 0.0099 FIRE: 39 03:21:27 -1206.625798 0.0102 FIRE: 40 03:21:28 -1206.625798 0.0086 FIRE: 41 03:21:29 -1206.625798 0.0086 FIRE: 42 03:21:30 -1206.625798 0.0086 FIRE: 43 03:21:30 -1206.625798 0.0086 FIRE: 44 03:21:31 -1206.625798 0.0099 FIRE: 45 03:21:32 -1206.625798 0.0099 FIRE: 46 03:21:33 -1206.625798 0.0069 FIRE: 47 03:21:33 -1206.625798 0.0109 FIRE: 48 03:21:34 -1206.625798 0.0102 FIRE: 49 03:21:35 -1206.625798 0.0114 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236211 Iterations: 202 Function evaluations: 405 Current VFE: 1.2362113482 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.52145291 Current Relaxation Volume: 24.728522778 Current Cell: [[ 1.47989518e+01 0.00000000e+00 0.00000000e+00] [-7.39948086e+00 1.28162311e+01 0.00000000e+00] [-4.92736353e-05 2.49976780e-04 2.32224183e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax FIRE: 0 03:26:42 -1206.625798 0.0088 FIRE: 1 03:26:42 -1206.625791 0.0120 FIRE: 2 03:26:43 -1206.625793 0.0121 FIRE: 3 03:26:44 -1206.625797 0.0137 FIRE: 4 03:26:45 -1206.625795 0.0117 FIRE: 5 03:26:45 -1206.625795 0.0116 FIRE: 6 03:26:46 -1206.625797 0.0104 FIRE: 7 03:26:47 -1206.625798 0.0092 FIRE: 8 03:26:48 -1206.625798 0.0113 FIRE: 9 03:26:49 -1206.625798 0.0113 FIRE: 10 03:26:49 -1206.625798 0.0114 FIRE: 11 03:26:50 -1206.625799 0.0089 FIRE: 12 03:26:51 -1206.625799 0.0116 FIRE: 13 03:26:52 -1206.625799 0.0116 FIRE: 14 03:26:52 -1206.625799 0.0116 FIRE: 15 03:26:53 -1206.625799 0.0116 FIRE: 16 03:26:54 -1206.625799 0.0114 FIRE: 17 03:26:55 -1206.625799 0.0111 FIRE: 18 03:26:55 -1206.625799 0.0111 FIRE: 19 03:26:56 -1206.625799 0.0110 FIRE: 20 03:26:57 -1206.625799 0.0110 FIRE: 21 03:26:58 -1206.625799 0.0110 FIRE: 22 03:26:58 -1206.625799 0.0110 FIRE: 23 03:26:59 -1206.625799 0.0110 FIRE: 24 03:27:00 -1206.625799 0.0086 FIRE: 25 03:27:00 -1206.625799 0.0089 FIRE: 26 03:27:01 -1206.625799 0.0086 FIRE: 27 03:27:02 -1206.625799 0.0102 FIRE: 28 03:27:03 -1206.625799 0.0102 FIRE: 29 03:27:03 -1206.625799 0.0102 FIRE: 30 03:27:04 -1206.625799 0.0060 FIRE: 31 03:27:05 -1206.625799 0.0102 FIRE: 32 03:27:06 -1206.625799 0.0086 FIRE: 33 03:27:06 -1206.625799 0.0099 FIRE: 34 03:27:07 -1206.625799 0.0099 FIRE: 35 03:27:08 -1206.625799 0.0086 FIRE: 36 03:27:09 -1206.625799 0.0114 FIRE: 37 03:27:09 -1206.625799 0.0086 FIRE: 38 03:27:10 -1206.625799 0.0102 FIRE: 39 03:27:11 -1206.625799 0.0102 FIRE: 40 03:27:12 -1206.625799 0.0102 FIRE: 41 03:27:13 -1206.625799 0.0102 FIRE: 42 03:27:13 -1206.625799 0.0089 FIRE: 43 03:27:14 -1206.625799 0.0114 FIRE: 44 03:27:15 -1206.625799 0.0102 FIRE: 45 03:27:16 -1206.625799 0.0102 FIRE: 46 03:27:16 -1206.625799 0.0111 FIRE: 47 03:27:17 -1206.625799 0.0099 FIRE: 48 03:27:18 -1206.625799 0.0069 FIRE: 49 03:27:18 -1206.625799 0.0069 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236210 Iterations: 246 Function evaluations: 472 Current VFE: 1.23621003811 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.52286194 Current Relaxation Volume: 24.7271137445 Current Cell: [[ 1.47989566e+01 0.00000000e+00 0.00000000e+00] [-7.39948599e+00 1.28162339e+01 0.00000000e+00] [-5.11361010e-05 2.46773040e-04 2.32224132e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax FIRE: 0 03:33:15 -1206.625799 0.0099 FIRE: 1 03:33:15 -1206.625792 0.0138 FIRE: 2 03:33:16 -1206.625795 0.0120 FIRE: 3 03:33:17 -1206.625798 0.0105 FIRE: 4 03:33:18 -1206.625796 0.0106 FIRE: 5 03:33:18 -1206.625796 0.0105 FIRE: 6 03:33:19 -1206.625798 0.0103 FIRE: 7 03:33:20 -1206.625799 0.0100 FIRE: 8 03:33:21 -1206.625799 0.0100 FIRE: 9 03:33:21 -1206.625799 0.0099 FIRE: 10 03:33:22 -1206.625800 0.0101 FIRE: 11 03:33:23 -1206.625800 0.0091 FIRE: 12 03:33:24 -1206.625800 0.0102 FIRE: 13 03:33:24 -1206.625800 0.0110 FIRE: 14 03:33:25 -1206.625800 0.0102 FIRE: 15 03:33:26 -1206.625800 0.0101 FIRE: 16 03:33:27 -1206.625800 0.0090 FIRE: 17 03:33:27 -1206.625800 0.0089 FIRE: 18 03:33:28 -1206.625800 0.0101 FIRE: 19 03:33:29 -1206.625800 0.0090 FIRE: 20 03:33:30 -1206.625800 0.0090 FIRE: 21 03:33:30 -1206.625800 0.0089 FIRE: 22 03:33:31 -1206.625800 0.0099 FIRE: 23 03:33:32 -1206.625800 0.0099 FIRE: 24 03:33:33 -1206.625800 0.0101 FIRE: 25 03:33:33 -1206.625800 0.0101 FIRE: 26 03:33:34 -1206.625800 0.0110 FIRE: 27 03:33:35 -1206.625800 0.0072 FIRE: 28 03:33:36 -1206.625800 0.0072 FIRE: 29 03:33:37 -1206.625800 0.0072 FIRE: 30 03:33:37 -1206.625800 0.0072 FIRE: 31 03:33:38 -1206.625800 0.0101 FIRE: 32 03:33:39 -1206.625800 0.0089 FIRE: 33 03:33:40 -1206.625800 0.0089 FIRE: 34 03:33:40 -1206.625800 0.0089 FIRE: 35 03:33:41 -1206.625800 0.0111 FIRE: 36 03:33:42 -1206.625800 0.0111 FIRE: 37 03:33:43 -1206.625800 0.0111 FIRE: 38 03:33:43 -1206.625800 0.0111 FIRE: 39 03:33:44 -1206.625800 0.0099 FIRE: 40 03:33:45 -1206.625800 0.0089 FIRE: 41 03:33:46 -1206.625800 0.0089 FIRE: 42 03:33:46 -1206.625800 0.0114 FIRE: 43 03:33:47 -1206.625800 0.0114 FIRE: 44 03:33:48 -1206.625800 0.0113 FIRE: 45 03:33:49 -1206.625800 0.0089 FIRE: 46 03:33:49 -1206.625800 0.0089 FIRE: 47 03:33:50 -1206.625800 0.0110 FIRE: 48 03:33:51 -1206.625800 0.0099 FIRE: 49 03:33:52 -1206.625800 0.0099 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236209 Iterations: 226 Function evaluations: 440 Current VFE: 1.23620896059 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.52686231 Current Relaxation Volume: 24.7231133765 Current Cell: [[ 1.47989663e+01 0.00000000e+00 0.00000000e+00] [-7.39949116e+00 1.28162415e+01 0.00000000e+00] [-5.08180585e-05 2.46430055e-04 2.32224052e+01]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax FIRE: 0 03:39:24 -1206.625800 0.0115 FIRE: 1 03:39:25 -1206.625790 0.0138 FIRE: 2 03:39:26 -1206.625794 0.0126 FIRE: 3 03:39:26 -1206.625799 0.0152 FIRE: 4 03:39:27 -1206.625795 0.0140 FIRE: 5 03:39:28 -1206.625796 0.0139 FIRE: 6 03:39:29 -1206.625798 0.0123 FIRE: 7 03:39:29 -1206.625799 0.0137 FIRE: 8 03:39:30 -1206.625799 0.0137 FIRE: 9 03:39:31 -1206.625800 0.0137 FIRE: 10 03:39:32 -1206.625800 0.0091 FIRE: 11 03:39:32 -1206.625800 0.0072 FIRE: 12 03:39:33 -1206.625801 0.0059 FIRE: 13 03:39:34 -1206.625801 0.0101 FIRE: 14 03:39:35 -1206.625801 0.0102 FIRE: 15 03:39:35 -1206.625801 0.0102 FIRE: 16 03:39:36 -1206.625801 0.0101 FIRE: 17 03:39:37 -1206.625801 0.0101 FIRE: 18 03:39:38 -1206.625801 0.0101 FIRE: 19 03:39:38 -1206.625801 0.0112 FIRE: 20 03:39:39 -1206.625801 0.0112 FIRE: 21 03:39:40 -1206.625801 0.0112 FIRE: 22 03:39:41 -1206.625801 0.0112 FIRE: 23 03:39:41 -1206.625801 0.0101 FIRE: 24 03:39:42 -1206.625801 0.0090 FIRE: 25 03:39:43 -1206.625801 0.0068 FIRE: 26 03:39:44 -1206.625801 0.0101 FIRE: 27 03:39:44 -1206.625801 0.0101 FIRE: 28 03:39:45 -1206.625801 0.0101 FIRE: 29 03:39:46 -1206.625801 0.0101 FIRE: 30 03:39:47 -1206.625801 0.0089 FIRE: 31 03:39:47 -1206.625801 0.0089 FIRE: 32 03:39:48 -1206.625801 0.0112 FIRE: 33 03:39:49 -1206.625801 0.0101 FIRE: 34 03:39:50 -1206.625801 0.0089 FIRE: 35 03:39:50 -1206.625801 0.0111 FIRE: 36 03:39:51 -1206.625801 0.0111 FIRE: 37 03:39:52 -1206.625801 0.0110 FIRE: 38 03:39:53 -1206.625801 0.0101 FIRE: 39 03:39:53 -1206.625801 0.0101 FIRE: 40 03:39:54 -1206.625801 0.0101 FIRE: 41 03:39:55 -1206.625801 0.0101 FIRE: 42 03:39:56 -1206.625801 0.0072 FIRE: 43 03:39:56 -1206.625801 0.0087 FIRE: 44 03:39:57 -1206.625802 0.0089 FIRE: 45 03:39:58 -1206.625802 0.0089 FIRE: 46 03:39:59 -1206.625802 0.0089 FIRE: 47 03:40:00 -1206.625802 0.0087 FIRE: 48 03:40:00 -1206.625802 0.0087 FIRE: 49 03:40:01 -1206.625802 0.0098 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236208 Iterations: 265 Function evaluations: 488 Current VFE: 1.23620793908 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.5270495 Current Relaxation Volume: 24.7229261872 Current Cell: [[ 1.47989664e+01 0.00000000e+00 0.00000000e+00] [-7.39949027e+00 1.28162429e+01 0.00000000e+00] [-4.95424085e-05 2.46058934e-04 2.32224035e+01]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax FIRE: 0 03:46:11 -1206.625802 0.0089 FIRE: 1 03:46:11 -1206.625794 0.0140 FIRE: 2 03:46:12 -1206.625796 0.0091 FIRE: 3 03:46:13 -1206.625800 0.0091 FIRE: 4 03:46:14 -1206.625798 0.0132 FIRE: 5 03:46:14 -1206.625799 0.0114 FIRE: 6 03:46:15 -1206.625800 0.0103 FIRE: 7 03:46:16 -1206.625801 0.0119 FIRE: 8 03:46:17 -1206.625800 0.0116 FIRE: 9 03:46:17 -1206.625800 0.0116 FIRE: 10 03:46:18 -1206.625801 0.0115 FIRE: 11 03:46:19 -1206.625801 0.0099 FIRE: 12 03:46:20 -1206.625802 0.0090 FIRE: 13 03:46:20 -1206.625802 0.0101 FIRE: 14 03:46:21 -1206.625802 0.0101 FIRE: 15 03:46:22 -1206.625802 0.0101 FIRE: 16 03:46:23 -1206.625802 0.0101 FIRE: 17 03:46:23 -1206.625802 0.0070 FIRE: 18 03:46:24 -1206.625802 0.0070 FIRE: 19 03:46:25 -1206.625802 0.0088 FIRE: 20 03:46:26 -1206.625802 0.0090 FIRE: 21 03:46:26 -1206.625802 0.0088 FIRE: 22 03:46:27 -1206.625802 0.0088 FIRE: 23 03:46:28 -1206.625802 0.0088 FIRE: 24 03:46:29 -1206.625802 0.0088 FIRE: 25 03:46:30 -1206.625802 0.0088 FIRE: 26 03:46:30 -1206.625802 0.0100 FIRE: 27 03:46:31 -1206.625802 0.0100 FIRE: 28 03:46:32 -1206.625802 0.0100 FIRE: 29 03:46:32 -1206.625802 0.0100 FIRE: 30 03:46:33 -1206.625802 0.0100 FIRE: 31 03:46:34 -1206.625802 0.0100 FIRE: 32 03:46:35 -1206.625802 0.0060 FIRE: 33 03:46:35 -1206.625802 0.0059 FIRE: 34 03:46:36 -1206.625802 0.0065 FIRE: 35 03:46:37 -1206.625802 0.0088 FIRE: 36 03:46:38 -1206.625802 0.0088 FIRE: 37 03:46:39 -1206.625802 0.0072 FIRE: 38 03:46:39 -1206.625802 0.0088 FIRE: 39 03:46:40 -1206.625802 0.0100 FIRE: 40 03:46:41 -1206.625802 0.0112 FIRE: 41 03:46:42 -1206.625802 0.0098 FIRE: 42 03:46:42 -1206.625802 0.0100 FIRE: 43 03:46:43 -1206.625802 0.0100 FIRE: 44 03:46:44 -1206.625802 0.0100 FIRE: 45 03:46:45 -1206.625802 0.0059 FIRE: 46 03:46:45 -1206.625802 0.0067 FIRE: 47 03:46:46 -1206.625802 0.0072 FIRE: 48 03:46:47 -1206.625802 0.0088 FIRE: 49 03:46:48 -1206.625802 0.0088 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236207 Iterations: 270 Function evaluations: 502 Current VFE: 1.2362071233 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.52799684 Current Relaxation Volume: 24.7219788402 Current Cell: [[ 1.47989686e+01 0.00000000e+00 0.00000000e+00] [-7.39949062e+00 1.28162454e+01 0.00000000e+00] [-4.86050666e-05 2.46117827e-04 2.32224006e+01]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax FIRE: 0 03:53:08 -1206.625802 0.0100 FIRE: 1 03:53:08 -1206.625793 0.0120 FIRE: 2 03:53:09 -1206.625796 0.0118 FIRE: 3 03:53:10 -1206.625801 0.0100 FIRE: 4 03:53:11 -1206.625798 0.0129 FIRE: 5 03:53:11 -1206.625799 0.0118 FIRE: 6 03:53:12 -1206.625800 0.0103 FIRE: 7 03:53:13 -1206.625801 0.0101 FIRE: 8 03:53:14 -1206.625801 0.0115 FIRE: 9 03:53:14 -1206.625801 0.0115 FIRE: 10 03:53:15 -1206.625802 0.0114 FIRE: 11 03:53:16 -1206.625802 0.0113 FIRE: 12 03:53:17 -1206.625803 0.0100 FIRE: 13 03:53:17 -1206.625803 0.0116 FIRE: 14 03:53:18 -1206.625803 0.0115 FIRE: 15 03:53:19 -1206.625803 0.0100 FIRE: 16 03:53:20 -1206.625803 0.0100 FIRE: 17 03:53:20 -1206.625803 0.0111 FIRE: 18 03:53:21 -1206.625803 0.0098 FIRE: 19 03:53:22 -1206.625803 0.0098 FIRE: 20 03:53:23 -1206.625803 0.0098 FIRE: 21 03:53:23 -1206.625803 0.0089 FIRE: 22 03:53:24 -1206.625803 0.0088 FIRE: 23 03:53:25 -1206.625803 0.0088 FIRE: 24 03:53:26 -1206.625803 0.0088 FIRE: 25 03:53:26 -1206.625803 0.0088 FIRE: 26 03:53:27 -1206.625803 0.0090 FIRE: 27 03:53:28 -1206.625803 0.0088 FIRE: 28 03:53:29 -1206.625803 0.0100 FIRE: 29 03:53:29 -1206.625803 0.0100 FIRE: 30 03:53:30 -1206.625803 0.0100 FIRE: 31 03:53:31 -1206.625803 0.0064 FIRE: 32 03:53:32 -1206.625803 0.0100 FIRE: 33 03:53:32 -1206.625803 0.0090 FIRE: 34 03:53:33 -1206.625803 0.0072 FIRE: 35 03:53:34 -1206.625803 0.0098 FIRE: 36 03:53:35 -1206.625803 0.0115 FIRE: 37 03:53:35 -1206.625803 0.0075 FIRE: 38 03:53:36 -1206.625803 0.0110 FIRE: 39 03:53:37 -1206.625803 0.0100 FIRE: 40 03:53:38 -1206.625803 0.0059 FIRE: 41 03:53:38 -1206.625803 0.0088 FIRE: 42 03:53:39 -1206.625803 0.0088 FIRE: 43 03:53:40 -1206.625803 0.0067 FIRE: 44 03:53:41 -1206.625803 0.0090 FIRE: 45 03:53:41 -1206.625803 0.0098 FIRE: 46 03:53:42 -1206.625803 0.0098 FIRE: 47 03:53:43 -1206.625803 0.0088 FIRE: 48 03:53:44 -1206.625803 0.0069 FIRE: 49 03:53:44 -1206.625803 0.0100 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236206 Iterations: 192 Function evaluations: 386 Current VFE: 1.23620621932 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.52830975 Current Relaxation Volume: 24.7216659302 Current Cell: [[ 1.47989691e+01 0.00000000e+00 0.00000000e+00] [-7.39949128e+00 1.28162463e+01 0.00000000e+00] [-4.87650656e-05 2.45815285e-04 2.32223997e+01]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax FIRE: 0 03:58:37 -1206.625803 0.0111 FIRE: 1 03:58:38 -1206.625795 0.0131 FIRE: 2 03:58:39 -1206.625797 0.0126 FIRE: 3 03:58:39 -1206.625802 0.0102 FIRE: 4 03:58:40 -1206.625799 0.0120 FIRE: 5 03:58:41 -1206.625800 0.0118 FIRE: 6 03:58:42 -1206.625801 0.0116 FIRE: 7 03:58:42 -1206.625802 0.0101 FIRE: 8 03:58:43 -1206.625802 0.0117 FIRE: 9 03:58:44 -1206.625802 0.0117 FIRE: 10 03:58:45 -1206.625803 0.0116 FIRE: 11 03:58:45 -1206.625803 0.0091 FIRE: 12 03:58:46 -1206.625803 0.0091 FIRE: 13 03:58:47 -1206.625803 0.0100 FIRE: 14 03:58:48 -1206.625803 0.0100 FIRE: 15 03:58:48 -1206.625803 0.0100 FIRE: 16 03:58:49 -1206.625803 0.0100 FIRE: 17 03:58:50 -1206.625804 0.0067 FIRE: 18 03:58:51 -1206.625804 0.0059 FIRE: 19 03:58:51 -1206.625804 0.0089 FIRE: 20 03:58:52 -1206.625804 0.0089 FIRE: 21 03:58:53 -1206.625804 0.0090 FIRE: 22 03:58:54 -1206.625804 0.0090 FIRE: 23 03:58:54 -1206.625804 0.0090 FIRE: 24 03:58:55 -1206.625804 0.0090 FIRE: 25 03:58:56 -1206.625804 0.0089 FIRE: 26 03:58:57 -1206.625804 0.0067 FIRE: 27 03:58:57 -1206.625804 0.0100 FIRE: 28 03:58:58 -1206.625804 0.0069 FIRE: 29 03:58:59 -1206.625804 0.0113 FIRE: 30 03:59:00 -1206.625804 0.0099 FIRE: 31 03:59:00 -1206.625804 0.0099 FIRE: 32 03:59:01 -1206.625804 0.0099 FIRE: 33 03:59:02 -1206.625804 0.0099 FIRE: 34 03:59:03 -1206.625804 0.0098 FIRE: 35 03:59:03 -1206.625804 0.0098 FIRE: 36 03:59:04 -1206.625804 0.0098 FIRE: 37 03:59:05 -1206.625804 0.0098 FIRE: 38 03:59:06 -1206.625804 0.0090 FIRE: 39 03:59:06 -1206.625804 0.0090 FIRE: 40 03:59:07 -1206.625804 0.0113 FIRE: 41 03:59:08 -1206.625804 0.0111 FIRE: 42 03:59:09 -1206.625804 0.0098 FIRE: 43 03:59:09 -1206.625804 0.0098 FIRE: 44 03:59:10 -1206.625804 0.0098 FIRE: 45 03:59:11 -1206.625804 0.0098 FIRE: 46 03:59:12 -1206.625804 0.0113 FIRE: 47 03:59:12 -1206.625804 0.0099 FIRE: 48 03:59:13 -1206.625804 0.0090 FIRE: 49 03:59:14 -1206.625804 0.0100 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236205 Iterations: 284 Function evaluations: 521 Current VFE: 1.23620549016 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.53227853 Current Relaxation Volume: 24.7176971592 Current Cell: [[ 1.47989781e+01 0.00000000e+00 0.00000000e+00] [-7.39949507e+00 1.28162546e+01 0.00000000e+00] [-4.92983779e-05 2.45679610e-04 2.32223915e+01]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax FIRE: 0 04:05:48 -1206.625804 0.0100 FIRE: 1 04:05:49 -1206.625796 0.0138 FIRE: 2 04:05:50 -1206.625798 0.0119 FIRE: 3 04:05:50 -1206.625803 0.0120 FIRE: 4 04:05:51 -1206.625800 0.0120 FIRE: 5 04:05:52 -1206.625801 0.0118 FIRE: 6 04:05:53 -1206.625802 0.0103 FIRE: 7 04:05:54 -1206.625803 0.0101 FIRE: 8 04:05:54 -1206.625803 0.0117 FIRE: 9 04:05:55 -1206.625803 0.0116 FIRE: 10 04:05:56 -1206.625803 0.0116 FIRE: 11 04:05:57 -1206.625804 0.0091 FIRE: 12 04:05:57 -1206.625804 0.0089 FIRE: 13 04:05:58 -1206.625804 0.0100 FIRE: 14 04:05:59 -1206.625804 0.0100 FIRE: 15 04:06:00 -1206.625804 0.0100 FIRE: 16 04:06:00 -1206.625804 0.0069 FIRE: 17 04:06:01 -1206.625804 0.0067 FIRE: 18 04:06:02 -1206.625804 0.0098 FIRE: 19 04:06:03 -1206.625804 0.0089 FIRE: 20 04:06:03 -1206.625804 0.0099 FIRE: 21 04:06:04 -1206.625804 0.0099 FIRE: 22 04:06:05 -1206.625804 0.0099 FIRE: 23 04:06:06 -1206.625804 0.0091 FIRE: 24 04:06:06 -1206.625805 0.0089 FIRE: 25 04:06:07 -1206.625805 0.0090 FIRE: 26 04:06:08 -1206.625805 0.0097 FIRE: 27 04:06:09 -1206.625805 0.0097 FIRE: 28 04:06:09 -1206.625805 0.0099 FIRE: 29 04:06:10 -1206.625805 0.0099 FIRE: 30 04:06:11 -1206.625805 0.0099 FIRE: 31 04:06:12 -1206.625805 0.0097 FIRE: 32 04:06:12 -1206.625805 0.0097 FIRE: 33 04:06:13 -1206.625805 0.0097 FIRE: 34 04:06:14 -1206.625805 0.0089 FIRE: 35 04:06:15 -1206.625805 0.0099 FIRE: 36 04:06:15 -1206.625805 0.0099 FIRE: 37 04:06:16 -1206.625805 0.0098 FIRE: 38 04:06:17 -1206.625805 0.0091 FIRE: 39 04:06:18 -1206.625805 0.0091 FIRE: 40 04:06:18 -1206.625805 0.0089 FIRE: 41 04:06:19 -1206.625805 0.0099 FIRE: 42 04:06:20 -1206.625805 0.0099 FIRE: 43 04:06:21 -1206.625805 0.0099 FIRE: 44 04:06:21 -1206.625805 0.0090 FIRE: 45 04:06:22 -1206.625805 0.0097 FIRE: 46 04:06:23 -1206.625805 0.0099 FIRE: 47 04:06:24 -1206.625805 0.0099 FIRE: 48 04:06:24 -1206.625805 0.0099 FIRE: 49 04:06:25 -1206.625805 0.0099 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236205 Iterations: 209 Function evaluations: 413 Current VFE: 1.23620477463 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.5329726 Current Relaxation Volume: 24.7170030857 Current Cell: [[ 1.47989796e+01 0.00000000e+00 0.00000000e+00] [-7.39949523e+00 1.28162564e+01 0.00000000e+00] [-4.88063588e-05 2.45563714e-04 2.32223896e+01]] ========== Loop: 18 Position Relaxation... Step Time Energy fmax FIRE: 0 04:11:37 -1206.625805 0.0090 FIRE: 1 04:11:38 -1206.625797 0.0152 FIRE: 2 04:11:39 -1206.625800 0.0105 FIRE: 3 04:11:40 -1206.625803 0.0139 FIRE: 4 04:11:40 -1206.625801 0.0145 FIRE: 5 04:11:41 -1206.625801 0.0114 FIRE: 6 04:11:42 -1206.625803 0.0096 FIRE: 7 04:11:43 -1206.625804 0.0094 FIRE: 8 04:11:43 -1206.625803 0.0117 FIRE: 9 04:11:44 -1206.625804 0.0116 FIRE: 10 04:11:45 -1206.625804 0.0116 FIRE: 11 04:11:46 -1206.625804 0.0115 FIRE: 12 04:11:46 -1206.625805 0.0091 FIRE: 13 04:11:47 -1206.625805 0.0091 FIRE: 14 04:11:48 -1206.625805 0.0091 FIRE: 15 04:11:49 -1206.625805 0.0068 FIRE: 16 04:11:49 -1206.625805 0.0068 FIRE: 17 04:11:50 -1206.625805 0.0068 FIRE: 18 04:11:51 -1206.625805 0.0097 FIRE: 19 04:11:52 -1206.625805 0.0097 FIRE: 20 04:11:52 -1206.625805 0.0097 FIRE: 21 04:11:53 -1206.625805 0.0097 FIRE: 22 04:11:54 -1206.625805 0.0067 FIRE: 23 04:11:55 -1206.625805 0.0089 FIRE: 24 04:11:55 -1206.625805 0.0113 FIRE: 25 04:11:56 -1206.625805 0.0113 FIRE: 26 04:11:57 -1206.625805 0.0091 FIRE: 27 04:11:58 -1206.625805 0.0069 FIRE: 28 04:11:58 -1206.625805 0.0112 FIRE: 29 04:11:59 -1206.625805 0.0112 FIRE: 30 04:12:00 -1206.625805 0.0067 FIRE: 31 04:12:01 -1206.625805 0.0113 FIRE: 32 04:12:01 -1206.625805 0.0113 FIRE: 33 04:12:02 -1206.625805 0.0072 FIRE: 34 04:12:03 -1206.625805 0.0112 FIRE: 35 04:12:04 -1206.625805 0.0089 FIRE: 36 04:12:04 -1206.625805 0.0090 FIRE: 37 04:12:05 -1206.625805 0.0113 FIRE: 38 04:12:06 -1206.625805 0.0112 FIRE: 39 04:12:07 -1206.625805 0.0099 FIRE: 40 04:12:07 -1206.625805 0.0069 FIRE: 41 04:12:08 -1206.625805 0.0112 FIRE: 42 04:12:09 -1206.625805 0.0098 FIRE: 43 04:12:10 -1206.625805 0.0113 FIRE: 44 04:12:10 -1206.625805 0.0114 FIRE: 45 04:12:11 -1206.625805 0.0114 FIRE: 46 04:12:12 -1206.625805 0.0069 FIRE: 47 04:12:13 -1206.625805 0.0068 FIRE: 48 04:12:13 -1206.625805 0.0113 FIRE: 49 04:12:14 -1206.625805 0.0113 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236204 Iterations: 198 Function evaluations: 399 Current VFE: 1.2362042883 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.53420387 Current Relaxation Volume: 24.7157718178 Current Cell: [[ 1.47989842e+01 0.00000000e+00 0.00000000e+00] [-7.39949729e+00 1.28162587e+01 0.00000000e+00] [-5.03298909e-05 2.44028001e-04 2.32223847e+01]] ========== Loop: 19 Position Relaxation... Step Time Energy fmax FIRE: 0 04:17:15 -1206.625805 0.0098 FIRE: 1 04:17:16 -1206.625797 0.0102 FIRE: 2 04:17:17 -1206.625799 0.0099 FIRE: 3 04:17:18 -1206.625804 0.0098 FIRE: 4 04:17:18 -1206.625801 0.0155 FIRE: 5 04:17:19 -1206.625802 0.0130 FIRE: 6 04:17:20 -1206.625803 0.0101 FIRE: 7 04:17:21 -1206.625804 0.0114 FIRE: 8 04:17:21 -1206.625805 0.0113 FIRE: 9 04:17:22 -1206.625805 0.0098 FIRE: 10 04:17:23 -1206.625805 0.0098 FIRE: 11 04:17:24 -1206.625805 0.0115 FIRE: 12 04:17:24 -1206.625805 0.0090 FIRE: 13 04:17:25 -1206.625805 0.0090 FIRE: 14 04:17:26 -1206.625805 0.0090 FIRE: 15 04:17:27 -1206.625805 0.0069 FIRE: 16 04:17:27 -1206.625806 0.0098 FIRE: 17 04:17:28 -1206.625806 0.0098 FIRE: 18 04:17:29 -1206.625806 0.0098 FIRE: 19 04:17:30 -1206.625806 0.0098 FIRE: 20 04:17:30 -1206.625806 0.0098 FIRE: 21 04:17:31 -1206.625806 0.0113 FIRE: 22 04:17:32 -1206.625806 0.0070 FIRE: 23 04:17:33 -1206.625806 0.0067 FIRE: 24 04:17:33 -1206.625806 0.0069 FIRE: 25 04:17:34 -1206.625806 0.0099 FIRE: 26 04:17:35 -1206.625806 0.0113 FIRE: 27 04:17:36 -1206.625806 0.0113 FIRE: 28 04:17:36 -1206.625806 0.0090 FIRE: 29 04:17:37 -1206.625806 0.0097 FIRE: 30 04:17:38 -1206.625806 0.0070 FIRE: 31 04:17:39 -1206.625806 0.0070 FIRE: 32 04:17:39 -1206.625806 0.0070 FIRE: 33 04:17:40 -1206.625806 0.0070 FIRE: 34 04:17:41 -1206.625806 0.0070 FIRE: 35 04:17:42 -1206.625806 0.0069 FIRE: 36 04:17:42 -1206.625806 0.0068 FIRE: 37 04:17:43 -1206.625806 0.0091 FIRE: 38 04:17:44 -1206.625806 0.0091 FIRE: 39 04:17:44 -1206.625806 0.0067 FIRE: 40 04:17:45 -1206.625806 0.0072 FIRE: 41 04:17:46 -1206.625806 0.0090 FIRE: 42 04:17:47 -1206.625806 0.0114 FIRE: 43 04:17:47 -1206.625806 0.0114 FIRE: 44 04:17:48 -1206.625806 0.0114 FIRE: 45 04:17:49 -1206.625806 0.0097 FIRE: 46 04:17:50 -1206.625806 0.0089 FIRE: 47 04:17:50 -1206.625806 0.0099 FIRE: 48 04:17:51 -1206.625806 0.0099 FIRE: 49 04:17:52 -1206.625806 0.0114 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236204 Iterations: 205 Function evaluations: 404 Current VFE: 1.23620372563 Energy of Supercell: -1212.71286089 Unrelaxed Cell Volume: 4429.24997569 Current Relaxed Cell Volume: 4404.5343919 Current Relaxation Volume: 24.7155837872 Current Cell: [[ 1.47989844e+01 0.00000000e+00 0.00000000e+00] [-7.39949739e+00 1.28162594e+01 0.00000000e+00] [-5.02664790e-05 2.44202670e-04 2.32223842e+01]] ========== Loop: 20 Position Relaxation... Step Time Energy fmax FIRE: 0 04:22:58 -1206.625806 0.0114 FIRE: 1 04:22:59 -1206.625798 0.0129 FIRE: 2 04:23:00 -1206.625800 0.0123 FIRE: 3 04:23:00 -1206.625804 0.0137 FIRE: 4 04:23:01 -1206.625801 0.0127 FIRE: 5 04:23:02 -1206.625802 0.0126 FIRE: 6 04:23:03 -1206.625803 0.0123 FIRE: 7 04:23:03 -1206.625804 0.0119 FIRE: 8 04:23:04 -1206.625805 0.0092 FIRE: 9 04:23:05 -1206.625805 0.0092 FIRE: 10 04:23:06 -1206.625805 0.0097 FIRE: 11 04:23:06 -1206.625805 0.0068 FIRE: 12 04:23:07 -1206.625805 0.0068 FIRE: 13 04:23:08 -1206.625806 0.0099 FIRE: 14 04:23:09 -1206.625806 0.0099 FIRE: 15 04:23:09 -1206.625806 0.0098 FIRE: 16 04:23:10 -1206.625806 0.0068 FIRE: 17 04:23:11 -1206.625806 0.0067 FIRE: 18 04:23:12 -1206.625806 0.0069 FIRE: 19 04:23:12 -1206.625806 0.0090 FIRE: 20 04:23:13 -1206.625806 0.0090 FIRE: 21 04:23:14 -1206.625806 0.0090 FIRE: 22 04:23:15 -1206.625806 0.0091 FIRE: 23 04:23:15 -1206.625806 0.0098 FIRE: 24 04:23:16 -1206.625806 0.0098 FIRE: 25 04:23:17 -1206.625806 0.0073 FIRE: 26 04:23:18 -1206.625806 0.0098 FIRE: 27 04:23:18 -1206.625806 0.0098 FIRE: 28 04:23:19 -1206.625806 0.0090 FIRE: 29 04:23:20 -1206.625806 0.0098 FIRE: 30 04:23:21 -1206.625806 0.0090 FIRE: 31 04:23:21 -1206.625806 0.0098 FIRE: 32 04:23:22 -1206.625806 0.0098 FIRE: 33 04:23:23 -1206.625806 0.0098 FIRE: 34 04:23:24 -1206.625806 0.0098 FIRE: 35 04:23:24 -1206.625806 0.0098 FIRE: 36 04:23:25 -1206.625806 0.0098 FIRE: 37 04:23:26 -1206.625806 0.0090 FIRE: 38 04:23:27 -1206.625806 0.0090 FIRE: 39 04:23:27 -1206.625806 0.0090 FIRE: 40 04:23:28 -1206.625806 0.0089 FIRE: 41 04:23:29 -1206.625806 0.0098 FIRE: 42 04:23:30 -1206.625806 0.0098 FIRE: 43 04:23:30 -1206.625806 0.0098 FIRE: 44 04:23:31 -1206.625806 0.0098 FIRE: 45 04:23:32 -1206.625806 0.0097 FIRE: 46 04:23:32 -1206.625806 0.0091 FIRE: 47 04:23:33 -1206.625806 0.0090 FIRE: 48 04:23:34 -1206.625806 0.0090 FIRE: 49 04:23:35 -1206.625806 0.0090 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.236203 Iterations: 210 Function evaluations: 411 Loops Limit Exceeded. Structure Unstable.