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: Nb model_Nb_PF_cubicsplines__MO_218026715338_001 bcc [3.30079996586] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:51:05 -1880.323581 1.2438 MDMin: 1 22:51:05 -1880.463633 0.7919 MDMin: 2 22:51:05 -1880.655285 0.4092 MDMin: 3 22:51:05 -1880.729655 0.3939 MDMin: 4 22:51:05 -1880.752835 0.1687 MDMin: 5 22:51:06 -1880.763121 0.1464 MDMin: 6 22:51:06 -1880.770368 0.1531 MDMin: 7 22:51:06 -1880.774215 0.2146 MDMin: 8 22:51:06 -1880.775461 0.0756 MDMin: 9 22:51:06 -1880.777122 0.0813 MDMin: 10 22:51:07 -1880.778732 0.1515 MDMin: 11 22:51:07 -1880.779605 0.1254 MDMin: 12 22:51:07 -1880.780082 0.0577 MDMin: 13 22:51:07 -1880.780910 0.0536 MDMin: 14 22:51:07 -1880.782056 0.0832 MDMin: 15 22:51:07 -1880.782867 0.1723 MDMin: 16 22:51:08 -1880.783095 0.0438 MDMin: 17 22:51:08 -1880.783611 0.0426 MDMin: 18 22:51:08 -1880.784250 0.0659 MDMin: 19 22:51:08 -1880.784726 0.1311 MDMin: 20 22:51:08 -1880.784846 0.0347 MDMin: 21 22:51:08 -1880.785124 0.0417 MDMin: 22 22:51:09 -1880.785457 0.0732 MDMin: 23 22:51:09 -1880.785595 0.0327 MDMin: 24 22:51:09 -1880.785735 0.0322 MDMin: 25 22:51:09 -1880.785908 0.0322 MDMin: 26 22:51:09 -1880.786142 0.0373 MDMin: 27 22:51:09 -1880.786285 0.0345 MDMin: 28 22:51:10 -1880.786374 0.0293 MDMin: 29 22:51:10 -1880.786479 0.0298 MDMin: 30 22:51:10 -1880.786666 0.0297 MDMin: 31 22:51:10 -1880.786815 0.0402 MDMin: 32 22:51:10 -1880.786905 0.0272 MDMin: 33 22:51:10 -1880.786968 0.0278 MDMin: 34 22:51:11 -1880.787079 0.0279 MDMin: 35 22:51:11 -1880.787180 0.0277 MDMin: 36 22:51:11 -1880.787264 0.0263 MDMin: 37 22:51:11 -1880.787297 0.0266 MDMin: 38 22:51:11 -1880.787377 0.0268 MDMin: 39 22:51:11 -1880.787444 0.0271 MDMin: 40 22:51:11 -1880.787534 0.0264 MDMin: 41 22:51:11 -1880.787563 0.0259 MDMin: 42 22:51:12 -1880.787621 0.0265 MDMin: 43 22:51:12 -1880.787671 0.0268 MDMin: 44 22:51:12 -1880.787751 0.0268 MDMin: 45 22:51:12 -1880.787790 0.0262 MDMin: 46 22:51:12 -1880.787838 0.0265 MDMin: 47 22:51:12 -1880.787875 0.0269 MDMin: 48 22:51:13 -1880.787942 0.0273 MDMin: 49 22:51:13 -1880.787988 0.0272 MDMin: 50 22:51:13 -1880.788041 0.0273 MDMin: 51 22:51:13 -1880.788072 0.0277 MDMin: 52 22:51:13 -1880.788132 0.0282 MDMin: 53 22:51:13 -1880.788175 0.0286 MDMin: 54 22:51:13 -1880.788237 0.0289 MDMin: 55 22:51:13 -1880.788272 0.0293 MDMin: 56 22:51:14 -1880.788330 0.0298 MDMin: 57 22:51:14 -1880.788372 0.0305 MDMin: 58 22:51:14 -1880.788437 0.0311 MDMin: 59 22:51:14 -1880.788479 0.0317 MDMin: 60 22:51:14 -1880.788544 0.0325 MDMin: 61 22:51:14 -1880.788592 0.0334 MDMin: 62 22:51:14 -1880.788667 0.0344 MDMin: 63 22:51:15 -1880.788725 0.0355 MDMin: 64 22:51:15 -1880.788808 0.0366 MDMin: 65 22:51:15 -1880.788876 0.0378 MDMin: 66 22:51:15 -1880.788973 0.0388 MDMin: 67 22:51:15 -1880.789056 0.0396 MDMin: 68 22:51:15 -1880.789162 0.0402 MDMin: 69 22:51:16 -1880.789251 0.0405 MDMin: 70 22:51:16 -1880.789362 0.0407 MDMin: 71 22:51:16 -1880.789456 0.0406 MDMin: 72 22:51:16 -1880.789567 0.0403 MDMin: 73 22:51:16 -1880.789658 0.0398 MDMin: 74 22:51:17 -1880.789763 0.0392 MDMin: 75 22:51:17 -1880.789847 0.0384 MDMin: 76 22:51:17 -1880.789944 0.0375 MDMin: 77 22:51:17 -1880.790018 0.0364 MDMin: 78 22:51:17 -1880.790103 0.0353 MDMin: 79 22:51:17 -1880.790164 0.0342 MDMin: 80 22:51:18 -1880.790239 0.0330 MDMin: 81 22:51:18 -1880.790289 0.0318 MDMin: 82 22:51:18 -1880.790352 0.0307 MDMin: 83 22:51:18 -1880.790390 0.0295 MDMin: 84 22:51:18 -1880.790443 0.0285 MDMin: 85 22:51:18 -1880.790472 0.0274 MDMin: 86 22:51:18 -1880.790517 0.0263 MDMin: 87 22:51:18 -1880.790538 0.0253 MDMin: 88 22:51:19 -1880.790575 0.0244 MDMin: 89 22:51:19 -1880.790589 0.0235 MDMin: 90 22:51:19 -1880.790621 0.0227 MDMin: 91 22:51:19 -1880.790629 0.0219 MDMin: 92 22:51:19 -1880.790656 0.0212 MDMin: 93 22:51:19 -1880.790660 0.0204 MDMin: 94 22:51:19 -1880.790683 0.0198 MDMin: 95 22:51:19 -1880.790684 0.0192 MDMin: 96 22:51:20 -1880.790704 0.0186 MDMin: 97 22:51:20 -1880.790702 0.0181 MDMin: 98 22:51:20 -1880.790719 0.0176 MDMin: 99 22:51:20 -1880.790715 0.0172 MDMin: 100 22:51:20 -1880.790730 0.0167 MDMin: 101 22:51:21 -1880.790724 0.0163 MDMin: 102 22:51:21 -1880.790737 0.0160 MDMin: 103 22:51:21 -1880.790730 0.0156 MDMin: 104 22:51:21 -1880.790742 0.0153 MDMin: 105 22:51:21 -1880.790733 0.0150 MDMin: 106 22:51:21 -1880.790745 0.0147 MDMin: 107 22:51:21 -1880.790735 0.0145 MDMin: 108 22:51:22 -1880.790746 0.0142 MDMin: 109 22:51:22 -1880.790735 0.0140 MDMin: 110 22:51:22 -1880.790745 0.0138 MDMin: 111 22:51:22 -1880.790734 0.0135 MDMin: 112 22:51:22 -1880.790743 0.0133 MDMin: 113 22:51:22 -1880.790732 0.0132 MDMin: 114 22:51:22 -1880.790741 0.0130 MDMin: 115 22:51:23 -1880.790729 0.0128 MDMin: 116 22:51:23 -1880.790738 0.0127 MDMin: 117 22:51:23 -1880.790726 0.0125 MDMin: 118 22:51:23 -1880.790734 0.0124 MDMin: 119 22:51:23 -1880.790722 0.0123 MDMin: 120 22:51:23 -1880.790730 0.0122 MDMin: 121 22:51:24 -1880.790718 0.0121 MDMin: 122 22:51:24 -1880.790726 0.0120 MDMin: 123 22:51:24 -1880.790713 0.0119 MDMin: 124 22:51:24 -1880.790721 0.0118 MDMin: 125 22:51:24 -1880.790709 0.0117 MDMin: 126 22:51:25 -1880.790716 0.0117 MDMin: 127 22:51:25 -1880.790704 0.0116 MDMin: 128 22:51:25 -1880.790712 0.0115 MDMin: 129 22:51:25 -1880.790699 0.0115 MDMin: 130 22:51:25 -1880.790707 0.0114 MDMin: 131 22:51:25 -1880.790694 0.0114 MDMin: 132 22:51:25 -1880.790702 0.0113 MDMin: 133 22:51:26 -1880.790689 0.0113 MDMin: 134 22:51:26 -1880.790697 0.0112 MDMin: 135 22:51:26 -1880.790684 0.0112 MDMin: 136 22:51:26 -1880.790692 0.0111 MDMin: 137 22:51:26 -1880.790679 0.0111 MDMin: 138 22:51:27 -1880.790687 0.0110 MDMin: 139 22:51:27 -1880.790674 0.0110 MDMin: 140 22:51:27 -1880.790681 0.0097 MDMin: 141 22:51:27 -1880.790647 0.0133 MDMin: 142 22:51:27 -1880.790655 0.0120 MDMin: 143 22:51:28 -1880.790664 0.0114 MDMin: 144 22:51:28 -1880.790664 0.0100 MDMin: 145 22:51:28 -1880.790656 0.0113 MDMin: 146 22:51:28 -1880.790659 0.0103 MDMin: 147 22:51:28 -1880.790652 0.0109 MDMin: 148 22:51:28 -1880.790653 0.0105 MDMin: 149 22:51:28 -1880.790648 0.0107 MDMin: 150 22:51:28 -1880.790648 0.0106 MDMin: 151 22:51:28 -1880.790643 0.0105 MDMin: 152 22:51:29 -1880.790642 0.0105 MDMin: 153 22:51:29 -1880.790638 0.0105 MDMin: 154 22:51:29 -1880.790637 0.0105 MDMin: 155 22:51:29 -1880.790633 0.0104 MDMin: 156 22:51:29 -1880.790632 0.0105 MDMin: 157 22:51:29 -1880.790628 0.0104 MDMin: 158 22:51:30 -1880.790627 0.0104 MDMin: 159 22:51:30 -1880.790623 0.0104 MDMin: 160 22:51:30 -1880.790622 0.0104 MDMin: 161 22:51:30 -1880.790618 0.0103 MDMin: 162 22:51:30 -1880.790617 0.0103 MDMin: 163 22:51:31 -1880.790613 0.0103 MDMin: 164 22:51:31 -1880.790613 0.0103 MDMin: 165 22:51:31 -1880.790608 0.0103 MDMin: 166 22:51:31 -1880.790608 0.0102 MDMin: 167 22:51:31 -1880.790603 0.0102 MDMin: 168 22:51:31 -1880.790603 0.0102 MDMin: 169 22:51:32 -1880.790598 0.0102 MDMin: 170 22:51:32 -1880.790598 0.0102 MDMin: 171 22:51:32 -1880.790593 0.0102 MDMin: 172 22:51:32 -1880.790593 0.0101 MDMin: 173 22:51:32 -1880.790588 0.0101 MDMin: 174 22:51:32 -1880.790588 0.0101 MDMin: 175 22:51:32 -1880.790583 0.0101 MDMin: 176 22:51:32 -1880.790583 0.0101 MDMin: 177 22:51:32 -1880.790579 0.0101 MDMin: 178 22:51:32 -1880.790579 0.0101 MDMin: 179 22:51:33 -1880.790574 0.0100 MDMin: 180 22:51:33 -1880.790574 0.0100 MDMin: 181 22:51:33 -1880.790569 0.0100 MDMin: 182 22:51:33 -1880.790569 0.0100 MDMin: 183 22:51:33 -1880.790564 0.0100 MDMin: 184 22:51:33 -1880.790564 0.0100 MDMin: 185 22:51:33 -1880.790559 0.0100 MDMin: 186 22:51:34 -1880.790559 0.0099 MDMin: 187 22:51:34 -1880.790555 0.0099 MDMin: 188 22:51:34 -1880.790555 0.0099 MDMin: 189 22:51:34 -1880.790550 0.0099 MDMin: 190 22:51:34 -1880.790550 0.0099 MDMin: 191 22:51:34 -1880.790545 0.0099 MDMin: 192 22:51:34 -1880.790545 0.0099 MDMin: 193 22:51:34 -1880.790540 0.0099 MDMin: 194 22:51:34 -1880.790541 0.0098 MDMin: 195 22:51:35 -1880.790536 0.0098 MDMin: 196 22:51:35 -1880.790536 0.0098 MDMin: 197 22:51:35 -1880.790531 0.0098 MDMin: 198 22:51:35 -1880.790531 0.0098 MDMin: 199 22:51:35 -1880.790526 0.0098 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1880.787258 Iterations: 15 Function evaluations: 30 Formation Energy: 2.99113293721 Migration Energy: 1.15162054299 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:51:39 -3258.068315 1.2405 MDMin: 1 22:51:40 -3258.207898 0.7889 MDMin: 2 22:51:40 -3258.398793 0.4099 MDMin: 3 22:51:40 -3258.472738 0.3924 MDMin: 4 22:51:40 -3258.496142 0.1657 MDMin: 5 22:51:40 -3258.506713 0.1486 MDMin: 6 22:51:41 -3258.514129 0.1533 MDMin: 7 22:51:41 -3258.518016 0.2102 MDMin: 8 22:51:41 -3258.519339 0.0775 MDMin: 9 22:51:41 -3258.521053 0.0792 MDMin: 10 22:51:42 -3258.522765 0.1515 MDMin: 11 22:51:42 -3258.523670 0.1241 MDMin: 12 22:51:42 -3258.524140 0.0611 MDMin: 13 22:51:42 -3258.525045 0.0574 MDMin: 14 22:51:42 -3258.526245 0.0830 MDMin: 15 22:51:43 -3258.527166 0.1752 MDMin: 16 22:51:43 -3258.527427 0.0480 MDMin: 17 22:51:43 -3258.527967 0.0468 MDMin: 18 22:51:43 -3258.528755 0.0450 MDMin: 19 22:51:44 -3258.529456 0.1422 MDMin: 20 22:51:44 -3258.529705 0.0409 MDMin: 21 22:51:44 -3258.529933 0.0393 MDMin: 22 22:51:44 -3258.530243 0.0397 MDMin: 23 22:51:45 -3258.530691 0.0534 MDMin: 24 22:51:45 -3258.530963 0.0658 MDMin: 25 22:51:45 -3258.531093 0.0364 MDMin: 26 22:51:45 -3258.531303 0.0377 MDMin: 27 22:51:45 -3258.531687 0.0382 MDMin: 28 22:51:46 -3258.532072 0.0406 MDMin: 29 22:51:46 -3258.532444 0.0899 MDMin: 30 22:51:46 -3258.532635 0.0335 MDMin: 31 22:51:46 -3258.532779 0.0375 MDMin: 32 22:51:47 -3258.533068 0.0387 MDMin: 33 22:51:47 -3258.533282 0.0398 MDMin: 34 22:51:47 -3258.533447 0.0382 MDMin: 35 22:51:47 -3258.533557 0.0403 MDMin: 36 22:51:47 -3258.533752 0.0416 MDMin: 37 22:51:48 -3258.533933 0.0471 MDMin: 38 22:51:48 -3258.534110 0.0435 MDMin: 39 22:51:48 -3258.534212 0.0447 MDMin: 40 22:51:48 -3258.534402 0.0468 MDMin: 41 22:51:49 -3258.534596 0.0491 MDMin: 42 22:51:49 -3258.534838 0.0505 MDMin: 43 22:51:49 -3258.534988 0.0511 MDMin: 44 22:51:49 -3258.535209 0.0523 MDMin: 45 22:51:49 -3258.535436 0.0532 MDMin: 46 22:51:50 -3258.535723 0.0529 MDMin: 47 22:51:50 -3258.535918 0.0519 MDMin: 48 22:51:50 -3258.536133 0.0512 MDMin: 49 22:51:50 -3258.536332 0.0505 MDMin: 50 22:51:50 -3258.536585 0.0488 MDMin: 51 22:51:51 -3258.536771 0.0468 MDMin: 52 22:51:51 -3258.536948 0.0447 MDMin: 53 22:51:51 -3258.537087 0.0433 MDMin: 54 22:51:51 -3258.537267 0.0425 MDMin: 55 22:51:52 -3258.537403 0.0432 MDMin: 56 22:51:52 -3258.537536 0.0431 MDMin: 57 22:51:52 -3258.537623 0.0425 MDMin: 58 22:51:52 -3258.537739 0.0421 MDMin: 59 22:51:53 -3258.537827 0.0413 MDMin: 60 22:51:53 -3258.537921 0.0395 MDMin: 61 22:51:53 -3258.537974 0.0369 MDMin: 62 22:51:53 -3258.538048 0.0342 MDMin: 63 22:51:54 -3258.538102 0.0316 MDMin: 64 22:51:54 -3258.538169 0.0283 MDMin: 65 22:51:54 -3258.538202 0.0248 MDMin: 66 22:51:54 -3258.538251 0.0222 MDMin: 67 22:51:54 -3258.538285 0.0213 MDMin: 68 22:51:55 -3258.538334 0.0201 MDMin: 69 22:51:55 -3258.538356 0.0191 MDMin: 70 22:51:55 -3258.538390 0.0186 MDMin: 71 22:51:55 -3258.538409 0.0209 MDMin: 72 22:51:56 -3258.538443 0.0238 MDMin: 73 22:51:56 -3258.538455 0.0199 MDMin: 74 22:51:56 -3258.538477 0.0169 MDMin: 75 22:51:56 -3258.538488 0.0188 MDMin: 76 22:51:57 -3258.538513 0.0195 MDMin: 77 22:51:57 -3258.538522 0.0170 MDMin: 78 22:51:57 -3258.538540 0.0146 MDMin: 79 22:51:58 -3258.538546 0.0144 MDMin: 80 22:51:58 -3258.538566 0.0149 MDMin: 81 22:51:58 -3258.538572 0.0145 MDMin: 82 22:51:58 -3258.538588 0.0133 MDMin: 83 22:51:58 -3258.538590 0.0132 MDMin: 84 22:51:59 -3258.538606 0.0130 MDMin: 85 22:51:59 -3258.538609 0.0127 MDMin: 86 22:51:59 -3258.538623 0.0124 MDMin: 87 22:51:59 -3258.538623 0.0123 MDMin: 88 22:52:00 -3258.538635 0.0122 MDMin: 89 22:52:00 -3258.538636 0.0120 MDMin: 90 22:52:00 -3258.538648 0.0117 MDMin: 91 22:52:00 -3258.538647 0.0116 MDMin: 92 22:52:01 -3258.538657 0.0115 MDMin: 93 22:52:01 -3258.538656 0.0113 MDMin: 94 22:52:01 -3258.538665 0.0112 MDMin: 95 22:52:01 -3258.538664 0.0110 MDMin: 96 22:52:01 -3258.538672 0.0109 MDMin: 97 22:52:02 -3258.538670 0.0108 MDMin: 98 22:52:02 -3258.538677 0.0107 MDMin: 99 22:52:02 -3258.538675 0.0106 MDMin: 100 22:52:03 -3258.538682 0.0104 MDMin: 101 22:52:03 -3258.538678 0.0103 MDMin: 102 22:52:03 -3258.538685 0.0102 MDMin: 103 22:52:03 -3258.538681 0.0101 MDMin: 104 22:52:03 -3258.538687 0.0100 MDMin: 105 22:52:04 -3258.538683 0.0099 MDMin: 106 22:52:04 -3258.538689 0.0099 MDMin: 107 22:52:04 -3258.538685 0.0098 MDMin: 108 22:52:04 -3258.538690 0.0097 MDMin: 109 22:52:05 -3258.538685 0.0096 MDMin: 110 22:52:05 -3258.538690 0.0095 MDMin: 111 22:52:05 -3258.538685 0.0094 MDMin: 112 22:52:05 -3258.538690 0.0094 MDMin: 113 22:52:06 -3258.538685 0.0093 MDMin: 114 22:52:06 -3258.538689 0.0092 MDMin: 115 22:52:06 -3258.538684 0.0091 MDMin: 116 22:52:06 -3258.538688 0.0091 MDMin: 117 22:52:07 -3258.538683 0.0090 MDMin: 118 22:52:07 -3258.538687 0.0089 MDMin: 119 22:52:07 -3258.538682 0.0088 MDMin: 120 22:52:07 -3258.538685 0.0088 MDMin: 121 22:52:08 -3258.538680 0.0087 MDMin: 122 22:52:08 -3258.538683 0.0086 MDMin: 123 22:52:08 -3258.538678 0.0086 MDMin: 124 22:52:08 -3258.538681 0.0085 MDMin: 125 22:52:08 -3258.538677 0.0085 MDMin: 126 22:52:09 -3258.538679 0.0085 MDMin: 127 22:52:09 -3258.538675 0.0085 MDMin: 128 22:52:09 -3258.538677 0.0085 MDMin: 129 22:52:09 -3258.538673 0.0084 MDMin: 130 22:52:09 -3258.538675 0.0084 MDMin: 131 22:52:10 -3258.538670 0.0084 MDMin: 132 22:52:10 -3258.538673 0.0084 MDMin: 133 22:52:10 -3258.538669 0.0084 MDMin: 134 22:52:10 -3258.538671 0.0084 MDMin: 135 22:52:11 -3258.538667 0.0084 MDMin: 136 22:52:11 -3258.538669 0.0084 MDMin: 137 22:52:11 -3258.538665 0.0084 MDMin: 138 22:52:11 -3258.538667 0.0084 MDMin: 139 22:52:11 -3258.538663 0.0084 MDMin: 140 22:52:12 -3258.538665 0.0085 MDMin: 141 22:52:12 -3258.538662 0.0085 MDMin: 142 22:52:12 -3258.538664 0.0085 MDMin: 143 22:52:12 -3258.538661 0.0085 MDMin: 144 22:52:13 -3258.538663 0.0085 MDMin: 145 22:52:13 -3258.538660 0.0085 MDMin: 146 22:52:13 -3258.538662 0.0086 MDMin: 147 22:52:13 -3258.538660 0.0086 MDMin: 148 22:52:14 -3258.538662 0.0087 MDMin: 149 22:52:14 -3258.538660 0.0087 MDMin: 150 22:52:14 -3258.538662 0.0088 MDMin: 151 22:52:14 -3258.538660 0.0088 MDMin: 152 22:52:14 -3258.538662 0.0089 MDMin: 153 22:52:15 -3258.538661 0.0089 MDMin: 154 22:52:15 -3258.538664 0.0090 MDMin: 155 22:52:15 -3258.538663 0.0090 MDMin: 156 22:52:15 -3258.538666 0.0091 MDMin: 157 22:52:16 -3258.538666 0.0092 MDMin: 158 22:52:16 -3258.538668 0.0093 MDMin: 159 22:52:16 -3258.538669 0.0093 MDMin: 160 22:52:16 -3258.538672 0.0095 MDMin: 161 22:52:17 -3258.538674 0.0095 MDMin: 162 22:52:17 -3258.538677 0.0097 MDMin: 163 22:52:17 -3258.538680 0.0098 MDMin: 164 22:52:17 -3258.538683 0.0100 MDMin: 165 22:52:17 -3258.538687 0.0101 MDMin: 166 22:52:18 -3258.538691 0.0103 MDMin: 167 22:52:18 -3258.538696 0.0104 MDMin: 168 22:52:18 -3258.538700 0.0107 MDMin: 169 22:52:18 -3258.538707 0.0108 MDMin: 170 22:52:18 -3258.538711 0.0112 MDMin: 171 22:52:19 -3258.538721 0.0113 MDMin: 172 22:52:19 -3258.538725 0.0117 MDMin: 173 22:52:19 -3258.538736 0.0122 MDMin: 174 22:52:20 -3258.538745 0.0120 MDMin: 175 22:52:20 -3258.538755 0.0129 MDMin: 176 22:52:20 -3258.538767 0.0135 MDMin: 177 22:52:20 -3258.538780 0.0129 MDMin: 178 22:52:21 -3258.538792 0.0145 MDMin: 179 22:52:21 -3258.538807 0.0153 MDMin: 180 22:52:21 -3258.538823 0.0161 MDMin: 181 22:52:21 -3258.538841 0.0171 MDMin: 182 22:52:21 -3258.538861 0.0181 MDMin: 183 22:52:21 -3258.538882 0.0193 MDMin: 184 22:52:22 -3258.538903 0.0205 MDMin: 185 22:52:22 -3258.538929 0.0218 MDMin: 186 22:52:22 -3258.538957 0.0232 MDMin: 187 22:52:22 -3258.538988 0.0244 MDMin: 188 22:52:23 -3258.539021 0.0255 MDMin: 189 22:52:23 -3258.539058 0.0266 MDMin: 190 22:52:23 -3258.539100 0.0276 MDMin: 191 22:52:23 -3258.539145 0.0284 MDMin: 192 22:52:23 -3258.539191 0.0291 MDMin: 193 22:52:24 -3258.539241 0.0295 MDMin: 194 22:52:24 -3258.539294 0.0298 MDMin: 195 22:52:24 -3258.539349 0.0300 MDMin: 196 22:52:24 -3258.539405 0.0299 MDMin: 197 22:52:24 -3258.539460 0.0296 MDMin: 198 22:52:25 -3258.539517 0.0292 MDMin: 199 22:52:25 -3258.539575 0.0285 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3258.538566 Iterations: 15 Function evaluations: 30 Formation Energy: 2.98984696237 Migration Energy: 1.1416074526 Calculating Size 7 ... Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential Step Time Energy fmax MDMin: 0 22:52:30 -5180.848795 1.2400 MDMin: 1 22:52:30 -5180.988532 0.7883 MDMin: 2 22:52:31 -5181.179694 0.4109 MDMin: 3 22:52:31 -5181.253727 0.3936 MDMin: 4 22:52:31 -5181.277221 0.1646 MDMin: 5 22:52:32 -5181.287892 0.1493 MDMin: 6 22:52:32 -5181.295377 0.1542 MDMin: 7 22:52:32 -5181.299256 0.2084 MDMin: 8 22:52:32 -5181.300575 0.0782 MDMin: 9 22:52:33 -5181.302330 0.0779 MDMin: 10 22:52:33 -5181.304070 0.1522 MDMin: 11 22:52:33 -5181.304966 0.1225 MDMin: 12 22:52:34 -5181.305433 0.0621 MDMin: 13 22:52:34 -5181.306335 0.0584 MDMin: 14 22:52:34 -5181.307570 0.0741 MDMin: 15 22:52:35 -5181.308558 0.1783 MDMin: 16 22:52:35 -5181.308833 0.0490 MDMin: 17 22:52:35 -5181.309352 0.0477 MDMin: 18 22:52:35 -5181.310093 0.0463 MDMin: 19 22:52:36 -5181.310911 0.0669 MDMin: 20 22:52:36 -5181.311424 0.1007 MDMin: 21 22:52:36 -5181.311530 0.0412 MDMin: 22 22:52:37 -5181.311829 0.0471 MDMin: 23 22:52:37 -5181.312101 0.0387 MDMin: 24 22:52:37 -5181.312297 0.0402 MDMin: 25 22:52:38 -5181.312609 0.0397 MDMin: 26 22:52:38 -5181.312846 0.0592 MDMin: 27 22:52:38 -5181.313083 0.0486 MDMin: 28 22:52:39 -5181.313224 0.0399 MDMin: 29 22:52:39 -5181.313469 0.0396 MDMin: 30 22:52:39 -5181.313657 0.0482 MDMin: 31 22:52:40 -5181.313892 0.0417 MDMin: 32 22:52:40 -5181.314027 0.0407 MDMin: 33 22:52:40 -5181.314255 0.0415 MDMin: 34 22:52:41 -5181.314439 0.0426 MDMin: 35 22:52:41 -5181.314694 0.0435 MDMin: 36 22:52:41 -5181.314843 0.0441 MDMin: 37 22:52:41 -5181.315076 0.0456 MDMin: 38 22:52:42 -5181.315271 0.0474 MDMin: 39 22:52:42 -5181.315569 0.0496 MDMin: 40 22:52:42 -5181.315769 0.0512 MDMin: 41 22:52:43 -5181.316052 0.0534 MDMin: 42 22:52:43 -5181.316286 0.0552 MDMin: 43 22:52:43 -5181.316651 0.0566 MDMin: 44 22:52:44 -5181.316917 0.0568 MDMin: 45 22:52:44 -5181.317241 0.0562 MDMin: 46 22:52:44 -5181.317468 0.0558 MDMin: 47 22:52:44 -5181.317804 0.0547 MDMin: 48 22:52:45 -5181.318043 0.0532 MDMin: 49 22:52:45 -5181.318329 0.0510 MDMin: 50 22:52:45 -5181.318510 0.0494 MDMin: 51 22:52:46 -5181.318767 0.0471 MDMin: 52 22:52:46 -5181.318945 0.0463 MDMin: 53 22:52:47 -5181.319164 0.0472 MDMin: 54 22:52:47 -5181.319291 0.0475 MDMin: 55 22:52:47 -5181.319469 0.0481 MDMin: 56 22:52:47 -5181.319585 0.0482 MDMin: 57 22:52:48 -5181.319740 0.0468 MDMin: 58 22:52:48 -5181.319824 0.0450 MDMin: 59 22:52:48 -5181.319944 0.0418 MDMin: 60 22:52:49 -5181.320017 0.0391 MDMin: 61 22:52:49 -5181.320126 0.0348 MDMin: 62 22:52:49 -5181.320181 0.0313 MDMin: 63 22:52:50 -5181.320266 0.0270 MDMin: 64 22:52:50 -5181.320313 0.0247 MDMin: 65 22:52:50 -5181.320395 0.0221 MDMin: 66 22:52:51 -5181.320433 0.0210 MDMin: 67 22:52:51 -5181.320498 0.0200 MDMin: 68 22:52:51 -5181.320528 0.0194 MDMin: 69 22:52:51 -5181.320591 0.0236 MDMin: 70 22:52:52 -5181.320614 0.0265 MDMin: 71 22:52:52 -5181.320661 0.0246 MDMin: 72 22:52:53 -5181.320676 0.0232 MDMin: 73 22:52:53 -5181.320722 0.0255 MDMin: 74 22:52:53 -5181.320737 0.0244 MDMin: 75 22:52:54 -5181.320778 0.0215 MDMin: 76 22:52:54 -5181.320788 0.0196 MDMin: 77 22:52:54 -5181.320829 0.0209 MDMin: 78 22:52:55 -5181.320839 0.0211 MDMin: 79 22:52:55 -5181.320876 0.0190 MDMin: 80 22:52:55 -5181.320883 0.0173 MDMin: 81 22:52:55 -5181.320917 0.0177 MDMin: 82 22:52:56 -5181.320925 0.0186 MDMin: 83 22:52:56 -5181.320958 0.0174 MDMin: 84 22:52:56 -5181.320962 0.0159 MDMin: 85 22:52:56 -5181.320992 0.0156 MDMin: 86 22:52:57 -5181.320996 0.0165 MDMin: 87 22:52:57 -5181.321026 0.0160 MDMin: 88 22:52:57 -5181.321028 0.0149 MDMin: 89 22:52:58 -5181.321054 0.0142 MDMin: 90 22:52:58 -5181.321056 0.0149 MDMin: 91 22:52:58 -5181.321083 0.0148 MDMin: 92 22:52:59 -5181.321083 0.0142 MDMin: 93 22:52:59 -5181.321107 0.0132 MDMin: 94 22:52:59 -5181.321107 0.0137 MDMin: 95 22:53:00 -5181.321131 0.0137 MDMin: 96 22:53:00 -5181.321130 0.0136 MDMin: 97 22:53:00 -5181.321152 0.0126 MDMin: 98 22:53:01 -5181.321148 0.0154 MDMin: 99 22:53:01 -5181.321171 0.0137 MDMin: 100 22:53:01 -5181.321170 0.0138 MDMin: 101 22:53:02 -5181.321188 0.0119 MDMin: 102 22:53:02 -5181.321187 0.0117 MDMin: 103 22:53:02 -5181.321205 0.0123 MDMin: 104 22:53:03 -5181.321205 0.0133 MDMin: 105 22:53:03 -5181.321222 0.0121 MDMin: 106 22:53:03 -5181.321221 0.0117 MDMin: 107 22:53:03 -5181.321237 0.0118 MDMin: 108 22:53:04 -5181.321237 0.0130 MDMin: 109 22:53:04 -5181.321252 0.0127 MDMin: 110 22:53:04 -5181.321252 0.0123 MDMin: 111 22:53:05 -5181.321266 0.0121 MDMin: 112 22:53:05 -5181.321266 0.0132 MDMin: 113 22:53:05 -5181.321280 0.0134 MDMin: 114 22:53:05 -5181.321280 0.0134 MDMin: 115 22:53:06 -5181.321293 0.0130 MDMin: 116 22:53:06 -5181.321293 0.0139 MDMin: 117 22:53:06 -5181.321306 0.0144 MDMin: 118 22:53:07 -5181.321307 0.0147 MDMin: 119 22:53:07 -5181.321318 0.0141 MDMin: 120 22:53:07 -5181.321320 0.0146 MDMin: 121 22:53:08 -5181.321331 0.0150 MDMin: 122 22:53:08 -5181.321333 0.0154 MDMin: 123 22:53:08 -5181.321344 0.0148 MDMin: 124 22:53:09 -5181.321347 0.0148 MDMin: 125 22:53:09 -5181.321357 0.0148 MDMin: 126 22:53:09 -5181.321361 0.0152 MDMin: 127 22:53:10 -5181.321371 0.0145 MDMin: 128 22:53:10 -5181.321375 0.0143 MDMin: 129 22:53:10 -5181.321385 0.0140 MDMin: 130 22:53:10 -5181.321391 0.0143 MDMin: 131 22:53:11 -5181.321400 0.0138 MDMin: 132 22:53:11 -5181.321407 0.0135 MDMin: 133 22:53:11 -5181.321416 0.0132 MDMin: 134 22:53:12 -5181.321426 0.0134 MDMin: 135 22:53:12 -5181.321434 0.0131 MDMin: 136 22:53:12 -5181.321446 0.0130 MDMin: 137 22:53:13 -5181.321454 0.0126 MDMin: 138 22:53:13 -5181.321468 0.0129 MDMin: 139 22:53:13 -5181.321476 0.0131 MDMin: 140 22:53:13 -5181.321492 0.0135 MDMin: 141 22:53:14 -5181.321506 0.0135 MDMin: 142 22:53:14 -5181.321518 0.0142 MDMin: 143 22:53:14 -5181.321534 0.0148 MDMin: 144 22:53:15 -5181.321552 0.0155 MDMin: 145 22:53:15 -5181.321570 0.0163 MDMin: 146 22:53:15 -5181.321588 0.0171 MDMin: 147 22:53:16 -5181.321607 0.0179 MDMin: 148 22:53:16 -5181.321628 0.0189 MDMin: 149 22:53:16 -5181.321651 0.0200 MDMin: 150 22:53:17 -5181.321674 0.0212 MDMin: 151 22:53:17 -5181.321699 0.0224 MDMin: 152 22:53:17 -5181.321726 0.0239 MDMin: 153 22:53:18 -5181.321758 0.0255 MDMin: 154 22:53:18 -5181.321791 0.0269 MDMin: 155 22:53:18 -5181.321826 0.0282 MDMin: 156 22:53:18 -5181.321865 0.0295 MDMin: 157 22:53:19 -5181.321911 0.0306 MDMin: 158 22:53:19 -5181.321961 0.0316 MDMin: 159 22:53:19 -5181.322013 0.0323 MDMin: 160 22:53:20 -5181.322069 0.0329 MDMin: 161 22:53:20 -5181.322131 0.0332 MDMin: 162 22:53:20 -5181.322198 0.0333 MDMin: 163 22:53:21 -5181.322264 0.0332 MDMin: 164 22:53:21 -5181.322332 0.0328 MDMin: 165 22:53:21 -5181.322403 0.0323 MDMin: 166 22:53:21 -5181.322477 0.0315 MDMin: 167 22:53:22 -5181.322549 0.0305 MDMin: 168 22:53:22 -5181.322617 0.0295 MDMin: 169 22:53:22 -5181.322687 0.0283 MDMin: 170 22:53:23 -5181.322756 0.0271 MDMin: 171 22:53:23 -5181.322821 0.0268 MDMin: 172 22:53:23 -5181.322880 0.0265 MDMin: 173 22:53:23 -5181.322937 0.0261 MDMin: 174 22:53:24 -5181.322992 0.0256 MDMin: 175 22:53:24 -5181.323043 0.0250 MDMin: 176 22:53:24 -5181.323088 0.0244 MDMin: 177 22:53:25 -5181.323130 0.0238 MDMin: 178 22:53:25 -5181.323169 0.0231 MDMin: 179 22:53:25 -5181.323205 0.0223 MDMin: 180 22:53:26 -5181.323236 0.0216 MDMin: 181 22:53:26 -5181.323264 0.0209 MDMin: 182 22:53:26 -5181.323291 0.0202 MDMin: 183 22:53:27 -5181.323315 0.0196 MDMin: 184 22:53:27 -5181.323335 0.0187 MDMin: 185 22:53:27 -5181.323353 0.0181 MDMin: 186 22:53:28 -5181.323371 0.0180 MDMin: 187 22:53:28 -5181.323386 0.0189 MDMin: 188 22:53:28 -5181.323399 0.0179 MDMin: 189 22:53:28 -5181.323411 0.0165 MDMin: 190 22:53:29 -5181.323423 0.0170 MDMin: 191 22:53:29 -5181.323433 0.0180 MDMin: 192 22:53:29 -5181.323442 0.0170 MDMin: 193 22:53:30 -5181.323450 0.0155 MDMin: 194 22:53:30 -5181.323458 0.0159 MDMin: 195 22:53:30 -5181.323465 0.0169 MDMin: 196 22:53:31 -5181.323471 0.0160 MDMin: 197 22:53:31 -5181.323477 0.0144 MDMin: 198 22:53:31 -5181.323482 0.0146 MDMin: 199 22:53:31 -5181.323487 0.0157 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5181.323107 Iterations: 15 Function evaluations: 30 Formation Energy: 2.98934767736 Migration Energy: 1.13757715456 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.1516205429879847, 2.9911329372071123] [6, 1.1416074526046032, 2.98984696236721] [7, 1.1375771545644966, 2.989347677356818] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1516205429879847, 1.1416074526046032] Fitting Results: (array([1.12785321, 2.97091693]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.1416074526046032, 1.1375771545644966] Fitting Results: (array([1.13072247, 2.35115529]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] 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: [1.1516205429879847, 1.1416074526046032, 1.1375771545644966] Fitting Results: (array([1.12913949, 2.79102244]), array([3.19320007e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.9911329372071123, 2.98984696236721] Fitting Results: (array([2.98808051, 0.38155297]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.98984696236721, 2.989347677356818] Fitting Results: (array([2.9884985 , 0.29126794]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] 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: [2.9911329372071123, 2.98984696236721, 2.989347677356818] Fitting Results: (array([2.9882679 , 0.35534648]), array([6.77654488e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.1307224744332922, 0.0015829959636559595] Vacancy Formation Energy: [2.9884984997013495, 0.00023065372356683277] FIRE Uncertainty: 4.78662468595e-06 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.1307224744332922 "source-unit" "eV" "source-std-uncert-value" 0.0015829959636559595 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.30079996586 "source-unit" "angstrom" } "host-b" { "source-value" 3.30079996586 "source-unit" "angstrom" } "host-c" { "source-value" 3.30079996586 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } } { "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" 2.9884984997013495 "source-unit" "eV" "source-std-uncert-value" 0.00023065372356683277 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.30079996586 "source-unit" "angstrom" } "host-b" { "source-value" 3.30079996586 "source-unit" "angstrom" } "host-c" { "source-value" 3.30079996586 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.140000092719351 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.30079996586 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.30079996586 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.30079996586 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Nb" ] } } ] atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000 Using Nb potential atomic number is: 41.000000000000000