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: Ni fcc IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_002 [6.40010797232] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[25.60043189 0. 0. ] [ 0. 25.60043189 0. ] [ 0. 0. 25.60043189]] Unrelaxed Cell Vector: [25.60043188928, 0.0, 25.60043188928, 0.0, 0.0, 25.60043188928] Unrelaxed Cell Energy: -1042.32501081 Energy of Unrelaxed Cell With Vacancy: -1042.32501081 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:24:44 -1037.829537 1.4942 FIRE: 1 22:24:44 -1037.824901 1.4080 FIRE: 2 22:24:44 -1037.803518 1.2442 FIRE: 3 22:24:44 -1037.745461 1.0195 FIRE: 4 22:24:44 -1037.630336 0.7604 FIRE: 5 22:24:44 -1037.452629 0.5285 FIRE: 6 22:24:44 -1037.232743 0.4749 FIRE: 7 22:24:44 -1036.980430 0.4944 FIRE: 8 22:24:44 -1036.702727 0.7131 FIRE: 9 22:24:44 -1036.399351 1.1329 FIRE: 10 22:24:44 -1036.053920 1.6943 FIRE: 11 22:24:44 -1035.652514 2.4132 FIRE: 12 22:24:44 -1035.187723 3.3126 FIRE: 13 22:24:44 -1034.655997 4.3974 FIRE: 14 22:24:44 -1034.055336 5.4255 FIRE: 15 22:24:44 -1033.391883 6.3001 FIRE: 16 22:24:44 -1032.681797 6.9451 FIRE: 17 22:24:44 -1031.943461 7.3828 FIRE: 18 22:24:44 -1031.205412 7.6637 FIRE: 19 22:24:44 -1030.500180 7.7955 FIRE: 20 22:24:44 -1029.860440 7.7556 FIRE: 21 22:24:44 -1029.309119 7.4887 FIRE: 22 22:24:44 -1028.843978 6.9808 FIRE: 23 22:24:44 -1028.445636 6.2104 FIRE: 24 22:24:44 -1028.093473 5.1601 FIRE: 25 22:24:44 -1027.768514 3.8712 FIRE: 26 22:24:44 -1027.462471 2.4992 FIRE: 27 22:24:44 -1027.171532 1.3878 FIRE: 28 22:24:44 -1026.891175 1.3736 FIRE: 29 22:24:44 -1026.614281 1.3463 FIRE: 30 22:24:44 -1026.329672 1.2974 FIRE: 31 22:24:44 -1026.034392 1.2271 FIRE: 32 22:24:44 -1025.732875 1.1389 FIRE: 33 22:24:44 -1025.433234 1.0389 FIRE: 34 22:24:44 -1025.142173 0.9383 FIRE: 35 22:24:44 -1024.861817 0.8485 FIRE: 36 22:24:44 -1024.589822 0.7784 FIRE: 37 22:24:44 -1024.321124 0.7529 FIRE: 38 22:24:44 -1024.049113 0.7515 FIRE: 39 22:24:44 -1023.766464 0.7556 FIRE: 40 22:24:44 -1023.466545 0.8197 FIRE: 41 22:24:44 -1023.142132 0.9163 FIRE: 42 22:24:44 -1022.785551 1.0429 FIRE: 43 22:24:44 -1022.389781 1.1993 FIRE: 44 22:24:44 -1021.949936 1.3868 FIRE: 45 22:24:44 -1021.463529 1.6068 FIRE: 46 22:24:44 -1020.931106 1.8616 FIRE: 47 22:24:44 -1020.356492 2.1538 FIRE: 48 22:24:44 -1019.746503 2.4722 FIRE: 49 22:24:44 -1019.110671 2.7694 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 19.510457 Iterations: 199 Function evaluations: 427 Current VFE: 19.5104565893 Energy of Supercell: -1042.32501081 Unrelaxed Cell Volume: 16778.0651432 Current Relaxed Cell Volume: 16431.2952376 Current Relaxation Volume: 346.76990557 Current Cell: [[ 2.54228323e+01 0.00000000e+00 0.00000000e+00] [ 1.60692947e-04 2.54228313e+01 0.00000000e+00] [ 1.71907262e-05 -1.81291921e-06 2.54228333e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:24:52 -1018.742972 3.3424 FIRE: 1 22:24:52 -1018.465846 3.4882 FIRE: 2 22:24:52 -1018.092307 3.5689 FIRE: 3 22:24:52 -1017.672568 3.5890 FIRE: 4 22:24:52 -1017.216172 3.5498 FIRE: 5 22:24:52 -1016.734211 3.4587 FIRE: 6 22:24:52 -1016.242412 3.3259 FIRE: 7 22:24:52 -1015.749804 3.1605 FIRE: 8 22:24:52 -1015.262883 2.9521 FIRE: 9 22:24:52 -1014.785984 2.6939 FIRE: 10 22:24:52 -1014.316484 2.3807 FIRE: 11 22:24:52 -1013.848774 2.0159 FIRE: 12 22:24:52 -1013.376163 1.9111 FIRE: 13 22:24:52 -1012.891707 1.9183 FIRE: 14 22:24:52 -1012.389393 1.9111 FIRE: 15 22:24:52 -1011.865700 1.8866 FIRE: 16 22:24:52 -1011.322983 1.8425 FIRE: 17 22:24:52 -1010.771376 1.7772 FIRE: 18 22:24:52 -1010.226326 1.6910 FIRE: 19 22:24:52 -1009.704980 1.5856 FIRE: 20 22:24:52 -1009.219862 1.4630 FIRE: 21 22:24:52 -1008.772450 1.3250 FIRE: 22 22:24:52 -1008.350448 1.1771 FIRE: 23 22:24:52 -1007.929900 1.2933 FIRE: 24 22:24:52 -1007.480264 1.5685 FIRE: 25 22:24:52 -1006.971018 1.9234 FIRE: 26 22:24:52 -1006.377597 2.3426 FIRE: 27 22:24:52 -1005.686835 2.7360 FIRE: 28 22:24:52 -1004.903373 3.0902 FIRE: 29 22:24:52 -1004.047569 3.3964 FIRE: 30 22:24:52 -1003.144401 3.6431 FIRE: 31 22:24:52 -1002.218713 3.8249 FIRE: 32 22:24:52 -1001.295098 3.9393 FIRE: 33 22:24:52 -1000.398291 3.9786 FIRE: 34 22:24:52 -999.551353 3.9255 FIRE: 35 22:24:52 -998.760809 3.7625 FIRE: 36 22:24:52 -998.017649 3.4871 FIRE: 37 22:24:52 -997.311985 3.1025 FIRE: 38 22:24:52 -996.633919 2.6137 FIRE: 39 22:24:52 -995.973287 2.0522 FIRE: 40 22:24:53 -995.318495 1.5897 FIRE: 41 22:24:53 -994.657344 1.4285 FIRE: 42 22:24:53 -993.981807 1.4029 FIRE: 43 22:24:53 -993.287351 1.3649 FIRE: 44 22:24:53 -992.569560 1.3180 FIRE: 45 22:24:53 -991.824015 1.2660 FIRE: 46 22:24:53 -991.046028 1.2378 FIRE: 47 22:24:53 -990.232201 1.3291 FIRE: 48 22:24:53 -989.381621 1.4013 FIRE: 49 22:24:53 -988.494068 1.4806 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 50.137544 Iterations: 207 Function evaluations: 436 Current VFE: 50.1375436574 Energy of Supercell: -1042.32501081 Unrelaxed Cell Volume: 16778.0651432 Current Relaxed Cell Volume: 15863.2400442 Current Relaxation Volume: 914.825098981 Current Cell: [[ 2.51264208e+01 0.00000000e+00 0.00000000e+00] [ 1.60827549e-04 2.51264181e+01 0.00000000e+00] [ 1.75109711e-05 -1.87318427e-06 2.51264241e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:00 -988.115885 1.8487 FIRE: 1 22:25:00 -987.735921 2.1767 FIRE: 2 22:25:00 -987.247561 2.5786 FIRE: 3 22:25:00 -986.679093 3.0298 FIRE: 4 22:25:00 -986.034446 3.4813 FIRE: 5 22:25:00 -985.317919 3.8864 FIRE: 6 22:25:00 -984.535329 4.2521 FIRE: 7 22:25:00 -983.695658 4.5771 FIRE: 8 22:25:00 -982.808477 4.8591 FIRE: 9 22:25:00 -981.883789 5.0962 FIRE: 10 22:25:00 -980.931974 5.2848 FIRE: 11 22:25:00 -979.962268 5.4384 FIRE: 12 22:25:00 -978.984191 5.5497 FIRE: 13 22:25:00 -978.008686 5.6103 FIRE: 14 22:25:00 -977.044958 5.6122 FIRE: 15 22:25:00 -976.101356 5.5530 FIRE: 16 22:25:00 -975.181063 5.4250 FIRE: 17 22:25:00 -974.281881 5.2321 FIRE: 18 22:25:00 -973.402687 4.9798 FIRE: 19 22:25:00 -972.541655 4.6701 FIRE: 20 22:25:00 -971.696606 4.3136 FIRE: 21 22:25:00 -970.865304 3.9180 FIRE: 22 22:25:00 -970.045284 3.7557 FIRE: 23 22:25:00 -969.234187 4.0388 FIRE: 24 22:25:00 -968.429401 4.3272 FIRE: 25 22:25:00 -967.627232 4.6171 FIRE: 26 22:25:00 -966.824915 4.9065 FIRE: 27 22:25:00 -966.021701 5.1898 FIRE: 28 22:25:00 -965.218284 5.4594 FIRE: 29 22:25:00 -964.417160 5.7065 FIRE: 30 22:25:00 -963.622783 5.9406 FIRE: 31 22:25:00 -962.841418 6.1364 FIRE: 32 22:25:00 -962.079412 6.2778 FIRE: 33 22:25:00 -961.344101 6.3446 FIRE: 34 22:25:00 -960.643032 6.3170 FIRE: 35 22:25:00 -959.976815 6.1640 FIRE: 36 22:25:00 -959.340659 5.8854 FIRE: 37 22:25:00 -958.726083 5.4887 FIRE: 38 22:25:00 -958.123026 4.9773 FIRE: 39 22:25:00 -957.520676 4.3748 FIRE: 40 22:25:00 -956.907466 4.2984 FIRE: 41 22:25:00 -956.274775 4.4386 FIRE: 42 22:25:00 -955.620049 4.5594 FIRE: 43 22:25:00 -954.943241 4.6593 FIRE: 44 22:25:00 -954.245871 4.7341 FIRE: 45 22:25:00 -953.531803 4.7811 FIRE: 46 22:25:00 -952.806458 4.7691 FIRE: 47 22:25:00 -952.076909 4.7152 FIRE: 48 22:25:00 -951.350732 4.7283 FIRE: 49 22:25:00 -950.636350 5.0057 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 85.707511 Iterations: 196 Function evaluations: 428 Current VFE: 85.707511009 Energy of Supercell: -1042.32501081 Unrelaxed Cell Volume: 16778.0651432 Current Relaxed Cell Volume: 14562.8511318 Current Relaxation Volume: 2215.2140114 Current Cell: [[ 2.44201732e+01 0.00000000e+00 0.00000000e+00] [ 1.61433386e-04 2.44201565e+01 0.00000000e+00] [ 1.82390103e-05 -1.93434331e-06 2.44202006e+01]] System Collapsed. Volume significantly changed.