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: Cd hcp MorseEIP_GuthikondaElliott_2011_AuCd__MO_703849496106_001 [2.9613865237, 5.02067943818] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.80693262 0. 0. ] [-7.40346631 12.8231798 0. ] [ 0. 0. 25.10339719]] Unrelaxed Cell Vector: [14.8069326185, -7.40346630925, 12.823179799745436, 0.0, 0.0, 25.1033971909] Unrelaxed Cell Energy: -315.649656184 Energy of Unrelaxed Cell With Vacancy: -315.649656184 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:53 -313.124459 0.1911 FIRE: 1 22:28:53 -313.127579 0.1826 FIRE: 2 22:28:53 -313.133233 0.1661 FIRE: 3 22:28:53 -313.140383 0.1425 FIRE: 4 22:28:53 -313.147770 0.1132 FIRE: 5 22:28:53 -313.154193 0.0800 FIRE: 6 22:28:53 -313.158793 0.0455 FIRE: 7 22:28:53 -313.161278 0.0364 FIRE: 8 22:28:53 -313.161988 0.0398 FIRE: 9 22:28:53 -313.162083 0.0393 FIRE: 10 22:28:54 -313.162265 0.0381 FIRE: 11 22:28:54 -313.162522 0.0364 FIRE: 12 22:28:54 -313.162834 0.0342 FIRE: 13 22:28:54 -313.163180 0.0314 FIRE: 14 22:28:54 -313.163534 0.0283 FIRE: 15 22:28:54 -313.163874 0.0247 FIRE: 16 22:28:54 -313.164206 0.0204 FIRE: 17 22:28:55 -313.164492 0.0152 FIRE: 18 22:28:55 -313.164692 0.0092 FIRE: 19 22:28:55 -313.164779 0.0122 FIRE: 20 22:28:55 -313.164768 0.0162 FIRE: 21 22:28:55 -313.164775 0.0161 FIRE: 22 22:28:55 -313.164788 0.0157 FIRE: 23 22:28:55 -313.164807 0.0152 FIRE: 24 22:28:55 -313.164831 0.0146 FIRE: 25 22:28:56 -313.164859 0.0138 FIRE: 26 22:28:56 -313.164889 0.0128 FIRE: 27 22:28:56 -313.164921 0.0118 FIRE: 28 22:28:56 -313.164955 0.0105 FIRE: 29 22:28:56 -313.164991 0.0089 FIRE: 30 22:28:56 -313.165025 0.0071 FIRE: 31 22:28:56 -313.165055 0.0051 FIRE: 32 22:28:57 -313.165077 0.0030 FIRE: 33 22:28:57 -313.165090 0.0034 FIRE: 34 22:28:57 -313.165098 0.0043 FIRE: 35 22:28:57 -313.165105 0.0047 FIRE: 36 22:28:57 -313.165117 0.0048 FIRE: 37 22:28:57 -313.165136 0.0051 FIRE: 38 22:28:57 -313.165158 0.0047 FIRE: 39 22:28:58 -313.165175 0.0035 FIRE: 40 22:28:58 -313.165176 0.0021 FIRE: 41 22:28:58 -313.165177 0.0020 FIRE: 42 22:28:58 -313.165179 0.0019 FIRE: 43 22:28:58 -313.165182 0.0018 FIRE: 44 22:28:58 -313.165185 0.0017 FIRE: 45 22:28:58 -313.165188 0.0016 FIRE: 46 22:28:59 -313.165191 0.0014 FIRE: 47 22:28:59 -313.165194 0.0013 FIRE: 48 22:28:59 -313.165196 0.0012 FIRE: 49 22:28:59 -313.165198 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.095709 Iterations: 234 Function evaluations: 468 Current VFE: -0.0957089231911 Energy of Supercell: -315.649656184 Unrelaxed Cell Volume: 4766.43120846 Current Relaxed Cell Volume: 4679.24210233 Current Relaxation Volume: 87.1891061279 Current Cell: [[ 1.49012420e+01 0.00000000e+00 0.00000000e+00] [-7.45062084e+00 1.29048553e+01 0.00000000e+00] [ 1.32794156e-04 1.19143298e-05 2.43332382e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:44 -314.482766 0.0587 FIRE: 1 22:30:45 -314.483036 0.0560 FIRE: 2 22:30:45 -314.483528 0.0508 FIRE: 3 22:30:45 -314.484161 0.0436 FIRE: 4 22:30:45 -314.484835 0.0353 FIRE: 5 22:30:45 -314.485460 0.0273 FIRE: 6 22:30:45 -314.485977 0.0213 FIRE: 7 22:30:45 -314.486368 0.0191 FIRE: 8 22:30:45 -314.486677 0.0194 FIRE: 9 22:30:45 -314.486909 0.0195 FIRE: 10 22:30:45 -314.487064 0.0173 FIRE: 11 22:30:46 -314.487126 0.0174 FIRE: 12 22:30:46 -314.487142 0.0170 FIRE: 13 22:30:46 -314.487172 0.0164 FIRE: 14 22:30:46 -314.487214 0.0154 FIRE: 15 22:30:46 -314.487265 0.0142 FIRE: 16 22:30:46 -314.487321 0.0127 FIRE: 17 22:30:46 -314.487377 0.0109 FIRE: 18 22:30:46 -314.487430 0.0091 FIRE: 19 22:30:46 -314.487481 0.0069 FIRE: 20 22:30:46 -314.487524 0.0044 FIRE: 21 22:30:46 -314.487555 0.0034 FIRE: 22 22:30:47 -314.487570 0.0035 FIRE: 23 22:30:47 -314.487573 0.0051 FIRE: 24 22:30:47 -314.487574 0.0050 FIRE: 25 22:30:47 -314.487577 0.0049 FIRE: 26 22:30:47 -314.487580 0.0047 FIRE: 27 22:30:47 -314.487584 0.0044 FIRE: 28 22:30:47 -314.487589 0.0041 FIRE: 29 22:30:47 -314.487595 0.0037 FIRE: 30 22:30:47 -314.487600 0.0033 FIRE: 31 22:30:48 -314.487606 0.0028 FIRE: 32 22:30:48 -314.487612 0.0022 FIRE: 33 22:30:48 -314.487618 0.0016 FIRE: 34 22:30:48 -314.487623 0.0011 FIRE: 35 22:30:48 -314.487628 0.0017 FIRE: 36 22:30:48 -314.487631 0.0022 FIRE: 37 22:30:48 -314.487634 0.0025 FIRE: 38 22:30:48 -314.487638 0.0026 FIRE: 39 22:30:48 -314.487641 0.0023 FIRE: 40 22:30:49 -314.487645 0.0017 FIRE: 41 22:30:49 -314.487649 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.100613 Iterations: 194 Function evaluations: 417 Current VFE: -0.100613081099 Energy of Supercell: -315.649656184 Unrelaxed Cell Volume: 4766.43120846 Current Relaxed Cell Volume: 4679.0653913 Current Relaxation Volume: 87.3658171633 Current Cell: [[ 1.49018663e+01 0.00000000e+00 0.00000000e+00] [-7.45093297e+00 1.29053952e+01 0.00000000e+00] [ 1.32956925e-04 1.22230937e-05 2.43302821e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:13 -314.487671 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.100613 Iterations: 207 Function evaluations: 421 Step Time Energy fmax FIRE: 0 22:33:44 -314.487671 0.0008 FIRE: 1 22:33:44 -314.487671 0.0008 FIRE: 2 22:33:45 -314.487671 0.0008 FIRE: 3 22:33:45 -314.487672 0.0007 FIRE: 4 22:33:45 -314.487672 0.0006 FIRE: 5 22:33:45 -314.487673 0.0005 FIRE: 6 22:33:45 -314.487673 0.0004 FIRE: 7 22:33:45 -314.487673 0.0002 FIRE: 8 22:33:45 -314.487673 0.0002 FIRE: 9 22:33:45 -314.487673 0.0002 FIRE: 10 22:33:46 -314.487673 0.0002 FIRE: 11 22:33:46 -314.487673 0.0002 FIRE: 12 22:33:46 -314.487673 0.0001 FIRE: 13 22:33:46 -314.487673 0.0001 FIRE: 14 22:33:46 -314.487673 0.0001 FIRE: 15 22:33:46 -314.487673 0.0001 FIRE: 16 22:33:46 -314.487673 0.0001 FIRE: 17 22:33:46 -314.487673 0.0001 FIRE: 18 22:33:47 -314.487673 0.0001 FIRE: 19 22:33:47 -314.487673 0.0001 Optimization terminated successfully. Current function value: -0.100616 Iterations: 269 Function evaluations: 563 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.100615865994 Vacancy Formation Energy (unrelaxed): 1.26259858803 Unrelaxed Cell Volume: 4766.43120846 Relaxed Cell Volume: 4679.0653913 Relaxation Volume: 87.3658171633 Relaxed Cell Vector: [14.901862858536587, -7.450931535157188, 12.905391978001367, 2.4440241268494126e-06, 1.5478598850922677e-05, 24.330298394253425] Unrelaxed Cell Vector: [14.8069326185, -7.40346630925, 12.823179799745436, 0.0, 0.0, 25.1033971909] Relaxed Cell: [[ 1.49018629e+01 0.00000000e+00 0.00000000e+00] [-7.45093154e+00 1.29053920e+01 0.00000000e+00] [ 2.44402413e-06 1.54785989e-05 2.43302984e+01]] Unrelaxed Cell: [[14.80693262 0. 0. ] [-7.40346631 12.8231798 0. ] [ 0. 0. 25.10339719]] Supercell Size: 6 Unrelaxed Cell: [[17.76831914 0. 0. ] [-8.88415957 15.38781576 0. ] [ 0. 0. 30.12407663]] Unrelaxed Cell Vector: [17.7683191422, -8.8841595711, 15.387815759694524, 0.0, 0.0, 30.12407662908] Unrelaxed Cell Energy: -545.442605886 Energy of Unrelaxed Cell With Vacancy: -545.442605886 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:39 -542.917409 0.1911 FIRE: 1 22:35:39 -542.920529 0.1826 FIRE: 2 22:35:39 -542.926184 0.1661 FIRE: 3 22:35:39 -542.933336 0.1425 FIRE: 4 22:35:39 -542.940725 0.1132 FIRE: 5 22:35:39 -542.947155 0.0800 FIRE: 6 22:35:40 -542.951770 0.0454 FIRE: 7 22:35:40 -542.954292 0.0380 FIRE: 8 22:35:40 -542.955099 0.0386 FIRE: 9 22:35:40 -542.955200 0.0381 FIRE: 10 22:35:40 -542.955396 0.0370 FIRE: 11 22:35:40 -542.955672 0.0354 FIRE: 12 22:35:41 -542.956011 0.0333 FIRE: 13 22:35:41 -542.956389 0.0308 FIRE: 14 22:35:41 -542.956782 0.0279 FIRE: 15 22:35:41 -542.957165 0.0246 FIRE: 16 22:35:41 -542.957552 0.0207 FIRE: 17 22:35:42 -542.957906 0.0161 FIRE: 18 22:35:42 -542.958187 0.0110 FIRE: 19 22:35:42 -542.958368 0.0134 FIRE: 20 22:35:42 -542.958455 0.0179 FIRE: 21 22:35:42 -542.958490 0.0207 FIRE: 22 22:35:42 -542.958503 0.0204 FIRE: 23 22:35:42 -542.958527 0.0199 FIRE: 24 22:35:43 -542.958562 0.0191 FIRE: 25 22:35:43 -542.958605 0.0181 FIRE: 26 22:35:43 -542.958654 0.0169 FIRE: 27 22:35:43 -542.958707 0.0155 FIRE: 28 22:35:43 -542.958760 0.0140 FIRE: 29 22:35:44 -542.958815 0.0120 FIRE: 30 22:35:44 -542.958870 0.0098 FIRE: 31 22:35:44 -542.958918 0.0072 FIRE: 32 22:35:44 -542.958953 0.0044 FIRE: 33 22:35:44 -542.958975 0.0045 FIRE: 34 22:35:45 -542.958984 0.0053 FIRE: 35 22:35:45 -542.958986 0.0053 FIRE: 36 22:35:45 -542.958988 0.0052 FIRE: 37 22:35:45 -542.958992 0.0050 FIRE: 38 22:35:45 -542.958997 0.0049 FIRE: 39 22:35:45 -542.959003 0.0046 FIRE: 40 22:35:46 -542.959010 0.0044 FIRE: 41 22:35:46 -542.959017 0.0041 FIRE: 42 22:35:46 -542.959024 0.0037 FIRE: 43 22:35:46 -542.959033 0.0033 FIRE: 44 22:35:46 -542.959042 0.0028 FIRE: 45 22:35:46 -542.959051 0.0022 FIRE: 46 22:35:47 -542.959060 0.0018 FIRE: 47 22:35:47 -542.959069 0.0023 FIRE: 48 22:35:47 -542.959077 0.0027 FIRE: 49 22:35:47 -542.959085 0.0030 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.064125 Iterations: 243 Function evaluations: 485 Current VFE: -1.06412460509 Energy of Supercell: -545.442605886 Unrelaxed Cell Volume: 8236.39312822 Current Relaxed Cell Volume: 8086.8096986 Current Relaxation Volume: 149.583429615 Current Cell: [[ 1.78826370e+01 0.00000000e+00 0.00000000e+00] [-8.94131897e+00 1.54868178e+01 0.00000000e+00] [ 8.00587503e-06 1.42784202e-04 2.92000418e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:37:20 -545.244132 0.0597 FIRE: 1 22:37:20 -545.244398 0.0569 FIRE: 2 22:37:20 -545.244883 0.0514 FIRE: 3 22:37:20 -545.245505 0.0439 FIRE: 4 22:37:20 -545.246164 0.0351 FIRE: 5 22:37:21 -545.246770 0.0265 FIRE: 6 22:37:21 -545.247265 0.0202 FIRE: 7 22:37:21 -545.247633 0.0181 FIRE: 8 22:37:21 -545.247918 0.0190 FIRE: 9 22:37:21 -545.248129 0.0196 FIRE: 10 22:37:22 -545.248268 0.0177 FIRE: 11 22:37:22 -545.248319 0.0171 FIRE: 12 22:37:22 -545.248334 0.0167 FIRE: 13 22:37:22 -545.248363 0.0161 FIRE: 14 22:37:23 -545.248404 0.0151 FIRE: 15 22:37:23 -545.248453 0.0138 FIRE: 16 22:37:23 -545.248506 0.0123 FIRE: 17 22:37:23 -545.248559 0.0106 FIRE: 18 22:37:24 -545.248609 0.0087 FIRE: 19 22:37:24 -545.248657 0.0065 FIRE: 20 22:37:24 -545.248697 0.0040 FIRE: 21 22:37:24 -545.248726 0.0031 FIRE: 22 22:37:25 -545.248740 0.0036 FIRE: 23 22:37:25 -545.248743 0.0052 FIRE: 24 22:37:25 -545.248745 0.0051 FIRE: 25 22:37:25 -545.248747 0.0049 FIRE: 26 22:37:26 -545.248751 0.0047 FIRE: 27 22:37:26 -545.248755 0.0044 FIRE: 28 22:37:26 -545.248760 0.0041 FIRE: 29 22:37:26 -545.248766 0.0037 FIRE: 30 22:37:27 -545.248771 0.0032 FIRE: 31 22:37:27 -545.248777 0.0027 FIRE: 32 22:37:27 -545.248784 0.0021 FIRE: 33 22:37:27 -545.248790 0.0015 FIRE: 34 22:37:28 -545.248796 0.0010 FIRE: 35 22:37:28 -545.248801 0.0017 FIRE: 36 22:37:28 -545.248805 0.0022 FIRE: 37 22:37:28 -545.248810 0.0026 FIRE: 38 22:37:29 -545.248815 0.0027 FIRE: 39 22:37:29 -545.248822 0.0025 FIRE: 40 22:37:29 -545.248829 0.0020 FIRE: 41 22:37:30 -545.248835 0.0011 FIRE: 42 22:37:30 -545.248839 0.0006 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.068844 Iterations: 194 Function evaluations: 406 Current VFE: -1.06884379739 Energy of Supercell: -545.442605886 Unrelaxed Cell Volume: 8236.39312822 Current Relaxed Cell Volume: 8086.6372556 Current Relaxation Volume: 149.75587262 Current Cell: [[ 1.78830623e+01 0.00000000e+00 0.00000000e+00] [-8.94153143e+00 1.54871877e+01 0.00000000e+00] [ 8.15370381e-06 1.43953369e-04 2.91980273e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:40:12 -545.248851 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.068844 Iterations: 227 Function evaluations: 456 Step Time Energy fmax FIRE: 0 22:42:05 -545.248851 0.0006 FIRE: 1 22:42:05 -545.248851 0.0006 FIRE: 2 22:42:05 -545.248851 0.0005 FIRE: 3 22:42:05 -545.248852 0.0004 FIRE: 4 22:42:05 -545.248852 0.0003 FIRE: 5 22:42:06 -545.248853 0.0002 FIRE: 6 22:42:06 -545.248853 0.0002 FIRE: 7 22:42:06 -545.248853 0.0002 FIRE: 8 22:42:06 -545.248853 0.0003 FIRE: 9 22:42:06 -545.248853 0.0003 FIRE: 10 22:42:06 -545.248853 0.0003 FIRE: 11 22:42:07 -545.248853 0.0002 FIRE: 12 22:42:07 -545.248853 0.0002 FIRE: 13 22:42:07 -545.248854 0.0002 FIRE: 14 22:42:07 -545.248854 0.0003 FIRE: 15 22:42:07 -545.248854 0.0003 FIRE: 16 22:42:07 -545.248854 0.0003 FIRE: 17 22:42:07 -545.248854 0.0003 FIRE: 18 22:42:08 -545.248854 0.0002 FIRE: 19 22:42:08 -545.248854 0.0001 Optimization terminated successfully. Current function value: -1.068847 Iterations: 279 Function evaluations: 578 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -1.0688466196 Vacancy Formation Energy (unrelaxed): 1.26259862426 Unrelaxed Cell Volume: 8236.39312822 Relaxed Cell Volume: 8086.6372556 Relaxation Volume: 149.75587262 Relaxed Cell Vector: [17.883061650179428, -8.941530852252495, 15.487185849211398, 1.0110665198359414e-05, 3.772192390953814e-07, 29.198020367628402] Unrelaxed Cell Vector: [17.7683191422, -8.8841595711, 15.387815759694524, 0.0, 0.0, 30.12407662908] Relaxed Cell: [[ 1.78830617e+01 0.00000000e+00 0.00000000e+00] [-8.94153085e+00 1.54871858e+01 0.00000000e+00] [ 1.01106652e-05 3.77219239e-07 2.91980204e+01]] Unrelaxed Cell: [[17.76831914 0. 0. ] [-8.88415957 15.38781576 0. ] [ 0. 0. 30.12407663]] Supercell Size: 7 Unrelaxed Cell: [[ 20.72970567 0. 0. ] [-10.36485283 17.95245172 0. ] [ 0. 0. 35.14475607]] Unrelaxed Cell Vector: [20.7297056659, -10.36485283295, 17.952451719643612, 0.0, 0.0, 35.144756067260005] Unrelaxed Cell Energy: -866.142656567 Energy of Unrelaxed Cell With Vacancy: -866.142656567 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:45:01 -863.617459 0.1911 FIRE: 1 22:45:01 -863.620579 0.1826 FIRE: 2 22:45:01 -863.626235 0.1661 FIRE: 3 22:45:01 -863.633386 0.1425 FIRE: 4 22:45:01 -863.640776 0.1132 FIRE: 5 22:45:02 -863.647206 0.0800 FIRE: 6 22:45:02 -863.651823 0.0454 FIRE: 7 22:45:02 -863.654349 0.0379 FIRE: 8 22:45:02 -863.655167 0.0385 FIRE: 9 22:45:03 -863.655269 0.0380 FIRE: 10 22:45:03 -863.655467 0.0369 FIRE: 11 22:45:03 -863.655747 0.0353 FIRE: 12 22:45:03 -863.656090 0.0332 FIRE: 13 22:45:04 -863.656474 0.0307 FIRE: 14 22:45:04 -863.656875 0.0277 FIRE: 15 22:45:04 -863.657268 0.0244 FIRE: 16 22:45:04 -863.657668 0.0205 FIRE: 17 22:45:04 -863.658040 0.0160 FIRE: 18 22:45:05 -863.658347 0.0108 FIRE: 19 22:45:05 -863.658564 0.0134 FIRE: 20 22:45:05 -863.658697 0.0180 FIRE: 21 22:45:05 -863.658788 0.0209 FIRE: 22 22:45:06 -863.658889 0.0216 FIRE: 23 22:45:06 -863.659035 0.0195 FIRE: 24 22:45:06 -863.659211 0.0145 FIRE: 25 22:45:06 -863.659341 0.0066 FIRE: 26 22:45:06 -863.659333 0.0061 FIRE: 27 22:45:07 -863.659344 0.0060 FIRE: 28 22:45:07 -863.659366 0.0056 FIRE: 29 22:45:07 -863.659395 0.0051 FIRE: 30 22:45:07 -863.659429 0.0044 FIRE: 31 22:45:08 -863.659464 0.0037 FIRE: 32 22:45:08 -863.659497 0.0030 FIRE: 33 22:45:08 -863.659527 0.0030 FIRE: 34 22:45:08 -863.659554 0.0030 FIRE: 35 22:45:08 -863.659578 0.0029 FIRE: 36 22:45:09 -863.659596 0.0029 FIRE: 37 22:45:09 -863.659610 0.0024 FIRE: 38 22:45:09 -863.659618 0.0016 FIRE: 39 22:45:09 -863.659619 0.0015 FIRE: 40 22:45:10 -863.659620 0.0014 FIRE: 41 22:45:10 -863.659621 0.0014 FIRE: 42 22:45:10 -863.659623 0.0013 FIRE: 43 22:45:10 -863.659626 0.0012 FIRE: 44 22:45:10 -863.659629 0.0011 FIRE: 45 22:45:11 -863.659631 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.414590 Iterations: 218 Function evaluations: 461 Current VFE: -2.41459043453 Energy of Supercell: -866.142656567 Unrelaxed Cell Volume: 13079.087236 Current Relaxed Cell Volume: 12842.4349598 Current Relaxation Volume: 236.652276208 Current Cell: [[ 2.08637531e+01 0.00000000e+00 0.00000000e+00] [-1.04318759e+01 1.80685404e+01 0.00000000e+00] [-1.46050717e-05 1.63041034e-04 3.40668415e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:48:35 -867.294648 0.0587 FIRE: 1 22:48:35 -867.294917 0.0559 FIRE: 2 22:48:35 -867.295407 0.0507 FIRE: 3 22:48:36 -867.296037 0.0435 FIRE: 4 22:48:36 -867.296710 0.0351 FIRE: 5 22:48:36 -867.297336 0.0271 FIRE: 6 22:48:36 -867.297856 0.0212 FIRE: 7 22:48:36 -867.298255 0.0191 FIRE: 8 22:48:37 -867.298575 0.0195 FIRE: 9 22:48:37 -867.298825 0.0196 FIRE: 10 22:48:37 -867.299002 0.0172 FIRE: 11 22:48:37 -867.299083 0.0170 FIRE: 12 22:48:38 -867.299097 0.0166 FIRE: 13 22:48:38 -867.299126 0.0160 FIRE: 14 22:48:38 -867.299166 0.0150 FIRE: 15 22:48:38 -867.299215 0.0138 FIRE: 16 22:48:38 -867.299267 0.0123 FIRE: 17 22:48:39 -867.299321 0.0106 FIRE: 18 22:48:39 -867.299371 0.0088 FIRE: 19 22:48:39 -867.299419 0.0066 FIRE: 20 22:48:39 -867.299461 0.0042 FIRE: 21 22:48:40 -867.299491 0.0032 FIRE: 22 22:48:40 -867.299509 0.0035 FIRE: 23 22:48:40 -867.299518 0.0050 FIRE: 24 22:48:40 -867.299519 0.0049 FIRE: 25 22:48:41 -867.299522 0.0048 FIRE: 26 22:48:41 -867.299525 0.0046 FIRE: 27 22:48:41 -867.299530 0.0043 FIRE: 28 22:48:41 -867.299535 0.0040 FIRE: 29 22:48:41 -867.299541 0.0036 FIRE: 30 22:48:42 -867.299547 0.0032 FIRE: 31 22:48:42 -867.299554 0.0027 FIRE: 32 22:48:42 -867.299561 0.0022 FIRE: 33 22:48:42 -867.299568 0.0016 FIRE: 34 22:48:43 -867.299575 0.0012 FIRE: 35 22:48:43 -867.299582 0.0018 FIRE: 36 22:48:43 -867.299588 0.0023 FIRE: 37 22:48:43 -867.299595 0.0027 FIRE: 38 22:48:44 -867.299603 0.0028 FIRE: 39 22:48:44 -867.299612 0.0026 FIRE: 40 22:48:44 -867.299622 0.0020 FIRE: 41 22:48:44 -867.299632 0.0012 FIRE: 42 22:48:44 -867.299639 0.0007 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.419589 Iterations: 192 Function evaluations: 405 Current VFE: -2.41958888345 Energy of Supercell: -866.142656567 Unrelaxed Cell Volume: 13079.087236 Current Relaxed Cell Volume: 12842.2721477 Current Relaxation Volume: 236.815088283 Current Cell: [[ 2.08640875e+01 0.00000000e+00 0.00000000e+00] [-1.04320436e+01 1.80688294e+01 0.00000000e+00] [-1.51126859e-05 1.60687948e-04 3.40653186e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:51:45 -867.299647 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.419589 Iterations: 197 Function evaluations: 420 Step Time Energy fmax FIRE: 0 22:54:11 -867.299647 0.0007 FIRE: 1 22:54:12 -867.299647 0.0007 FIRE: 2 22:54:12 -867.299647 0.0006 FIRE: 3 22:54:12 -867.299648 0.0005 FIRE: 4 22:54:12 -867.299648 0.0004 FIRE: 5 22:54:12 -867.299649 0.0003 FIRE: 6 22:54:12 -867.299650 0.0003 FIRE: 7 22:54:12 -867.299650 0.0003 FIRE: 8 22:54:12 -867.299651 0.0003 FIRE: 9 22:54:13 -867.299651 0.0003 FIRE: 10 22:54:13 -867.299652 0.0003 FIRE: 11 22:54:13 -867.299652 0.0003 FIRE: 12 22:54:13 -867.299653 0.0002 FIRE: 13 22:54:13 -867.299654 0.0002 FIRE: 14 22:54:13 -867.299655 0.0003 FIRE: 15 22:54:13 -867.299655 0.0003 FIRE: 16 22:54:13 -867.299656 0.0001 FIRE: 17 22:54:14 -867.299656 0.0002 FIRE: 18 22:54:14 -867.299656 0.0002 FIRE: 19 22:54:14 -867.299656 0.0001 Optimization terminated successfully. Current function value: -2.419598 Iterations: 259 Function evaluations: 569 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -2.41959767447 Vacancy Formation Energy (unrelaxed): 1.26259862472 Unrelaxed Cell Volume: 13079.087236 Relaxed Cell Volume: 12842.2721477 Relaxation Volume: 236.815088283 Relaxed Cell Vector: [20.864088105845116, -10.432042318247769, 18.0688316571635, -2.0720118004050777e-05, 6.334686751005468e-07, 34.06530189903745] Unrelaxed Cell Vector: [20.7297056659, -10.36485283295, 17.952451719643612, 0.0, 0.0, 35.144756067260005] Relaxed Cell: [[ 2.08640881e+01 0.00000000e+00 0.00000000e+00] [-1.04320423e+01 1.80688317e+01 0.00000000e+00] [-2.07201180e-05 6.33468675e-07 3.40653019e+01]] Unrelaxed Cell: [[ 20.72970567 0. 0. ] [-10.36485283 17.95245172 0. ] [ 0. 0. 35.14475607]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.2625985880303006, 1.2625986242612726, 1.262598624724319] Formation Energy By Size: [-0.10061586599391603, -1.0688466196005493, -2.419597674470424] Relaxation Volume By Size: [87.36581716332876, 149.75587262017416, 236.81508828260485] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.26259859 1.26259862] Fitting Results: (array([ 1.26259867e+00, -1.07498488e-05]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-0.10061587 -1.06884662] Fitting Results: (array([ -2.39883392, 287.27725656]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [ 87.36581716 149.75587262] Fitting Results: (array([ 235.45649825, -18511.33513555]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.26259862 1.26259862] Fitting Results: (array([ 1.26259863e+00, -2.70127557e-07]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-1.06884662 -2.41959767] Fitting Results: (array([ -4.71693805, 787.98774924]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [149.75587262 236.81508828] Fitting Results: (array([ 384.88430547, -50787.74149605]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.26259859 1.26259862 1.26259862] Fitting Results: (array([ 1.26259865e+00, -7.70796311e-06]), array([9.13011439e-17]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.10061587 -1.06884662 -2.41959767] Fitting Results: (array([ -3.43803437, 432.61548332]), array([0.20842515]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 87.36581716 149.75587262 236.81508828] Fitting Results: (array([ 302.44462138, -27880.01371368]), array([866.05822701]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.26259859 1.26259862 1.26259862] Fitting Results: (array([ 1.26259857e+00, 5.59355170e-05, -2.71313039e-04]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-0.10061587 -1.06884662 -2.41959767] Fitting Results: (array([-7.14720851e+00, 3.47343661e+03, -1.29630626e+04]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ 87.36581716 149.75587262 236.81508828] Fitting Results: (array([ 5.41542490e+02, -2.23895036e+05, 8.35614759e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.26259859 1.26259862 1.26259862] Fitting Results: (array([ 1.26259859e+00, 2.53693585e-05, -6.36027325e-04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-0.10061587 -1.06884662 -2.41959767] Fitting Results: (array([-6.48035000e+00, 2.01301647e+03, -3.03887425e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ 87.36581716 149.75587262 236.81508828] Fitting Results: (array([ 4.98555981e+02, -1.29754580e+05, 1.95889524e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.26259859 1.26259862 1.26259862] Fitting Results: (array([ 1.26259860e+00, 1.52809797e-05, -2.06109200e-03]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-0.10061587 -1.06884662 -2.41959767] Fitting Results: (array([-6.04612620e+00, 1.53100392e+03, -9.84768916e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ 87.36581716 149.75587262 236.81508828] Fitting Results: (array([ 4.70565388e+02, -9.86834664e+04, 6.34794001e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.2625986740290913, 1.2625986255118629]) list([1.2625986522789356]) list([1.2625985746470254]) list([1.2625985886041757]) list([1.2625985976923508])] Formation Energy Fits By Size: [list([-2.3988339185107592, -4.7169380512569825]) list([-3.4380343723834645]) list([-7.147208513007048]) list([-6.480349999556005]) list([-6.046126200767424])] Relaxation Volume Fits By Size: [list([235.456498247709, 384.8843054722508]) list([302.4446213847756]) list([541.5424904657216]) list([498.5559809356443]) list([470.56538759641415])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.2625986255118629 "source-unit" "eV" "source-std-uncert-value" 8.79116423129138e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.9613865237 "source-unit" "angstrom" } "host-b" { "source-value" 2.9613865237 "source-unit" "angstrom" } "host-c" { "source-value" 5.02067943818 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.262598624733277 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.9613865237 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9613865237 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.02067943818 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -4.7169380512569825 "source-unit" "eV" "source-std-uncert-value" 2.4302704617659656 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.9613865237 "source-unit" "angstrom" } "host-b" { "source-value" 2.9613865237 "source-unit" "angstrom" } "host-c" { "source-value" 5.02067943818 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.262598624733277 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.9613865237 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9613865237 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.02067943818 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 384.8843054722508 "source-unit" "angstrom^3" "source-std-uncert-value" 156.658185053923 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.9613865237 "source-unit" "angstrom" } "host-b" { "source-value" 2.9613865237 "source-unit" "angstrom" } "host-c" { "source-value" 5.02067943818 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } } ]