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 EAM_MagneticCubic_DerletNguyenDudarev_2007_Nb__MO_218026715338_002 bcc [3.300799943506718] 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 15:49:16 -1880.323139 1.2434 MDMin: 1 15:49:17 -1880.463273 0.7916 MDMin: 2 15:49:17 -1880.655111 0.4091 MDMin: 3 15:49:18 -1880.729615 0.3934 MDMin: 4 15:49:18 -1880.752798 0.1688 MDMin: 5 15:49:18 -1880.763102 0.1467 MDMin: 6 15:49:18 -1880.770354 0.1529 MDMin: 7 15:49:19 -1880.774207 0.2147 MDMin: 8 15:49:19 -1880.775461 0.0757 MDMin: 9 15:49:19 -1880.777113 0.0815 MDMin: 10 15:49:19 -1880.778734 0.1514 MDMin: 11 15:49:19 -1880.779608 0.1255 MDMin: 12 15:49:19 -1880.780074 0.0577 MDMin: 13 15:49:20 -1880.780913 0.0537 MDMin: 14 15:49:20 -1880.782048 0.0833 MDMin: 15 15:49:20 -1880.782869 0.1717 MDMin: 16 15:49:20 -1880.783096 0.0438 MDMin: 17 15:49:20 -1880.783602 0.0426 MDMin: 18 15:49:20 -1880.784253 0.0665 MDMin: 19 15:49:20 -1880.784714 0.1300 MDMin: 20 15:49:21 -1880.784842 0.0364 MDMin: 21 15:49:21 -1880.785121 0.0423 MDMin: 22 15:49:21 -1880.785456 0.0722 MDMin: 23 15:49:21 -1880.785589 0.0325 MDMin: 24 15:49:22 -1880.785740 0.0325 MDMin: 25 15:49:22 -1880.785910 0.0321 MDMin: 26 15:49:22 -1880.786146 0.0381 MDMin: 27 15:49:22 -1880.786274 0.0313 MDMin: 28 15:49:23 -1880.786374 0.0295 MDMin: 29 15:49:23 -1880.786474 0.0297 MDMin: 30 15:49:23 -1880.786663 0.0298 MDMin: 31 15:49:23 -1880.786795 0.0368 MDMin: 32 15:49:23 -1880.786877 0.0271 MDMin: 33 15:49:23 -1880.786948 0.0281 MDMin: 34 15:49:24 -1880.787070 0.0280 MDMin: 35 15:49:24 -1880.787174 0.0410 MDMin: 36 15:49:24 -1880.787247 0.0261 MDMin: 37 15:49:24 -1880.787279 0.0269 MDMin: 38 15:49:24 -1880.787371 0.0269 MDMin: 39 15:49:24 -1880.787438 0.0292 MDMin: 40 15:49:25 -1880.787521 0.0250 MDMin: 41 15:49:25 -1880.787538 0.0267 MDMin: 42 15:49:25 -1880.787616 0.0262 MDMin: 43 15:49:25 -1880.787650 0.0268 MDMin: 44 15:49:26 -1880.787735 0.0264 MDMin: 45 15:49:26 -1880.787756 0.0263 MDMin: 46 15:49:26 -1880.787825 0.0265 MDMin: 47 15:49:26 -1880.787849 0.0269 MDMin: 48 15:49:27 -1880.787929 0.0270 MDMin: 49 15:49:27 -1880.787952 0.0270 MDMin: 50 15:49:28 -1880.788021 0.0272 MDMin: 51 15:49:28 -1880.788039 0.0276 MDMin: 52 15:49:28 -1880.788115 0.0280 MDMin: 53 15:49:29 -1880.788138 0.0282 MDMin: 54 15:49:29 -1880.788211 0.0285 MDMin: 55 15:49:30 -1880.788229 0.0289 MDMin: 56 15:49:30 -1880.788304 0.0295 MDMin: 57 15:49:30 -1880.788328 0.0300 MDMin: 58 15:49:31 -1880.788407 0.0306 MDMin: 59 15:49:31 -1880.788431 0.0312 MDMin: 60 15:49:31 -1880.788512 0.0320 MDMin: 61 15:49:32 -1880.788542 0.0328 MDMin: 62 15:49:32 -1880.788632 0.0338 MDMin: 63 15:49:32 -1880.788670 0.0347 MDMin: 64 15:49:32 -1880.788767 0.0359 MDMin: 65 15:49:33 -1880.788814 0.0370 MDMin: 66 15:49:33 -1880.788926 0.0382 MDMin: 67 15:49:33 -1880.788986 0.0391 MDMin: 68 15:49:33 -1880.789110 0.0398 MDMin: 69 15:49:34 -1880.789177 0.0403 MDMin: 70 15:49:34 -1880.789307 0.0406 MDMin: 71 15:49:34 -1880.789380 0.0407 MDMin: 72 15:49:35 -1880.789512 0.0405 MDMin: 73 15:49:35 -1880.789584 0.0402 MDMin: 74 15:49:36 -1880.789711 0.0396 MDMin: 75 15:49:36 -1880.789778 0.0390 MDMin: 76 15:49:36 -1880.789897 0.0380 MDMin: 77 15:49:37 -1880.789957 0.0372 MDMin: 78 15:49:37 -1880.790063 0.0360 MDMin: 79 15:49:38 -1880.790112 0.0350 MDMin: 80 15:49:38 -1880.790205 0.0337 MDMin: 81 15:49:39 -1880.790245 0.0327 MDMin: 82 15:49:40 -1880.790325 0.0314 MDMin: 83 15:49:41 -1880.790354 0.0304 MDMin: 84 15:49:41 -1880.790422 0.0291 MDMin: 85 15:49:42 -1880.790443 0.0281 MDMin: 86 15:49:42 -1880.790501 0.0270 MDMin: 87 15:49:43 -1880.790514 0.0260 MDMin: 88 15:49:43 -1880.790564 0.0251 MDMin: 89 15:49:43 -1880.790570 0.0241 MDMin: 90 15:49:43 -1880.790613 0.0232 MDMin: 91 15:49:44 -1880.790614 0.0224 MDMin: 92 15:49:44 -1880.790651 0.0216 MDMin: 93 15:49:44 -1880.790648 0.0209 MDMin: 94 15:49:45 -1880.790680 0.0202 MDMin: 95 15:49:46 -1880.790674 0.0196 MDMin: 96 15:49:46 -1880.790703 0.0190 MDMin: 97 15:49:47 -1880.790694 0.0185 MDMin: 98 15:49:47 -1880.790719 0.0179 MDMin: 99 15:49:48 -1880.790708 0.0175 MDMin: 100 15:49:49 -1880.790731 0.0170 MDMin: 101 15:49:49 -1880.790719 0.0166 MDMin: 102 15:49:50 -1880.790740 0.0162 MDMin: 103 15:49:51 -1880.790726 0.0159 MDMin: 104 15:49:52 -1880.790745 0.0155 MDMin: 105 15:49:53 -1880.790731 0.0152 MDMin: 106 15:49:53 -1880.790749 0.0149 MDMin: 107 15:49:54 -1880.790733 0.0147 MDMin: 108 15:49:55 -1880.790750 0.0144 MDMin: 109 15:49:55 -1880.790734 0.0142 MDMin: 110 15:49:56 -1880.790750 0.0139 MDMin: 111 15:49:56 -1880.790733 0.0137 MDMin: 112 15:49:57 -1880.790748 0.0135 MDMin: 113 15:49:58 -1880.790731 0.0133 MDMin: 114 15:49:58 -1880.790746 0.0131 MDMin: 115 15:49:59 -1880.790729 0.0129 MDMin: 116 15:50:00 -1880.790743 0.0107 MDMin: 117 15:50:00 -1880.790699 0.0152 MDMin: 118 15:50:02 -1880.790719 0.0124 MDMin: 119 15:50:02 -1880.790711 0.0137 MDMin: 120 15:50:03 -1880.790724 0.0117 MDMin: 121 15:50:03 -1880.790700 0.0136 MDMin: 122 15:50:04 -1880.790711 0.0119 MDMin: 123 15:50:05 -1880.790704 0.0129 MDMin: 124 15:50:06 -1880.790713 0.0115 MDMin: 125 15:50:06 -1880.790691 0.0130 MDMin: 126 15:50:07 -1880.790700 0.0117 MDMin: 127 15:50:08 -1880.790693 0.0125 MDMin: 128 15:50:09 -1880.790700 0.0113 MDMin: 129 15:50:10 -1880.790681 0.0125 MDMin: 130 15:50:10 -1880.790688 0.0114 MDMin: 131 15:50:11 -1880.790682 0.0122 MDMin: 132 15:50:12 -1880.790688 0.0111 MDMin: 133 15:50:14 -1880.790669 0.0123 MDMin: 134 15:50:14 -1880.790676 0.0111 MDMin: 135 15:50:15 -1880.790669 0.0120 MDMin: 136 15:50:15 -1880.790676 0.0109 MDMin: 137 15:50:16 -1880.790656 0.0121 MDMin: 138 15:50:17 -1880.790663 0.0110 MDMin: 139 15:50:17 -1880.790656 0.0119 MDMin: 140 15:50:18 -1880.790662 0.0108 MDMin: 141 15:50:19 -1880.790643 0.0119 MDMin: 142 15:50:19 -1880.790649 0.0108 MDMin: 143 15:50:20 -1880.790642 0.0118 MDMin: 144 15:50:21 -1880.790648 0.0106 MDMin: 145 15:50:21 -1880.790629 0.0118 MDMin: 146 15:50:22 -1880.790636 0.0107 MDMin: 147 15:50:23 -1880.790628 0.0116 MDMin: 148 15:50:24 -1880.790634 0.0105 MDMin: 149 15:50:24 -1880.790615 0.0117 MDMin: 150 15:50:25 -1880.790621 0.0105 MDMin: 151 15:50:26 -1880.790614 0.0115 MDMin: 152 15:50:27 -1880.790620 0.0104 MDMin: 153 15:50:27 -1880.790601 0.0115 MDMin: 154 15:50:28 -1880.790607 0.0104 MDMin: 155 15:50:28 -1880.790600 0.0114 MDMin: 156 15:50:29 -1880.790606 0.0103 MDMin: 157 15:50:29 -1880.790587 0.0114 MDMin: 158 15:50:30 -1880.790593 0.0103 MDMin: 159 15:50:30 -1880.790585 0.0113 MDMin: 160 15:50:31 -1880.790591 0.0102 MDMin: 161 15:50:31 -1880.790572 0.0113 MDMin: 162 15:50:31 -1880.790578 0.0102 MDMin: 163 15:50:32 -1880.790571 0.0113 MDMin: 164 15:50:33 -1880.790577 0.0102 MDMin: 165 15:50:33 -1880.790558 0.0112 MDMin: 166 15:50:34 -1880.790563 0.0102 MDMin: 167 15:50:34 -1880.790556 0.0112 MDMin: 168 15:50:35 -1880.790562 0.0101 MDMin: 169 15:50:36 -1880.790543 0.0112 MDMin: 170 15:50:37 -1880.790549 0.0101 MDMin: 171 15:50:37 -1880.790542 0.0111 MDMin: 172 15:50:38 -1880.790547 0.0100 MDMin: 173 15:50:39 -1880.790529 0.0111 MDMin: 174 15:50:40 -1880.790534 0.0100 MDMin: 175 15:50:41 -1880.790527 0.0110 MDMin: 176 15:50:41 -1880.790533 0.0100 MDMin: 177 15:50:42 -1880.790514 0.0110 MDMin: 178 15:50:43 -1880.790519 0.0099 MDMin: 179 15:50:44 -1880.790513 0.0110 MDMin: 180 15:50:45 -1880.790518 0.0099 MDMin: 181 15:50:45 -1880.790499 0.0109 MDMin: 182 15:50:46 -1880.790505 0.0099 MDMin: 183 15:50:47 -1880.790498 0.0109 MDMin: 184 15:50:49 -1880.790503 0.0098 MDMin: 185 15:50:50 -1880.790485 0.0109 MDMin: 186 15:50:50 -1880.790490 0.0098 MDMin: 187 15:50:52 -1880.790483 0.0108 MDMin: 188 15:50:52 -1880.790489 0.0098 MDMin: 189 15:50:53 -1880.790470 0.0108 MDMin: 190 15:50:53 -1880.790476 0.0098 MDMin: 191 15:50:54 -1880.790469 0.0108 MDMin: 192 15:50:55 -1880.790474 0.0097 MDMin: 193 15:50:56 -1880.790456 0.0107 MDMin: 194 15:50:56 -1880.790461 0.0097 MDMin: 195 15:50:57 -1880.790455 0.0107 MDMin: 196 15:50:57 -1880.790460 0.0097 MDMin: 197 15:50:59 -1880.790442 0.0107 MDMin: 198 15:50:59 -1880.790447 0.0096 MDMin: 199 15:51:00 -1880.790440 0.0107 MDMin: 200 15:51:00 -1880.790446 0.0096 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1880.787564 Iterations: 15 Function evaluations: 30 Formation Energy: 2.991137636213125 Migration Energy: 1.1513095114000862 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:51:03 -3258.068699 1.2394 MDMin: 1 15:51:04 -3258.208220 0.7880 MDMin: 2 15:51:05 -3258.398943 0.4099 MDMin: 3 15:51:05 -3258.472768 0.3923 MDMin: 4 15:51:07 -3258.496171 0.1656 MDMin: 5 15:51:08 -3258.506736 0.1485 MDMin: 6 15:51:09 -3258.514139 0.1534 MDMin: 7 15:51:09 -3258.518027 0.2098 MDMin: 8 15:51:10 -3258.519336 0.0774 MDMin: 9 15:51:11 -3258.521064 0.0790 MDMin: 10 15:51:12 -3258.522759 0.1516 MDMin: 11 15:51:13 -3258.523664 0.1240 MDMin: 12 15:51:14 -3258.524150 0.0611 MDMin: 13 15:51:15 -3258.525037 0.0574 MDMin: 14 15:51:16 -3258.526253 0.0834 MDMin: 15 15:51:17 -3258.527156 0.1756 MDMin: 16 15:51:18 -3258.527417 0.0479 MDMin: 17 15:51:19 -3258.527974 0.0468 MDMin: 18 15:51:20 -3258.528745 0.0454 MDMin: 19 15:51:21 -3258.529461 0.1427 MDMin: 20 15:51:21 -3258.529707 0.0409 MDMin: 21 15:51:22 -3258.529923 0.0394 MDMin: 22 15:51:23 -3258.530255 0.0397 MDMin: 23 15:51:24 -3258.530680 0.0551 MDMin: 24 15:51:25 -3258.530958 0.0617 MDMin: 25 15:51:26 -3258.531075 0.0365 MDMin: 26 15:51:26 -3258.531290 0.0375 MDMin: 27 15:51:27 -3258.531663 0.0382 MDMin: 28 15:51:28 -3258.532063 0.0405 MDMin: 29 15:51:29 -3258.532428 0.0714 MDMin: 30 15:51:30 -3258.532695 0.0383 MDMin: 31 15:51:30 -3258.532813 0.0367 MDMin: 32 15:51:31 -3258.533020 0.0385 MDMin: 33 15:51:32 -3258.533210 0.0428 MDMin: 34 15:51:33 -3258.533392 0.0460 MDMin: 35 15:51:34 -3258.533458 0.0397 MDMin: 36 15:51:35 -3258.533634 0.0402 MDMin: 37 15:51:36 -3258.533771 0.0462 MDMin: 38 15:51:38 -3258.533974 0.0477 MDMin: 39 15:51:38 -3258.534057 0.0431 MDMin: 40 15:51:39 -3258.534241 0.0449 MDMin: 41 15:51:40 -3258.534397 0.0470 MDMin: 42 15:51:41 -3258.534651 0.0491 MDMin: 43 15:51:42 -3258.534786 0.0498 MDMin: 44 15:51:42 -3258.535004 0.0513 MDMin: 45 15:51:43 -3258.535190 0.0525 MDMin: 46 15:51:44 -3258.535492 0.0531 MDMin: 47 15:51:45 -3258.535679 0.0525 MDMin: 48 15:51:46 -3258.535914 0.0519 MDMin: 49 15:51:47 -3258.536086 0.0516 MDMin: 50 15:51:48 -3258.536363 0.0504 MDMin: 51 15:51:49 -3258.536544 0.0488 MDMin: 52 15:51:50 -3258.536755 0.0467 MDMin: 53 15:51:51 -3258.536881 0.0455 MDMin: 54 15:51:52 -3258.537088 0.0435 MDMin: 55 15:51:53 -3258.537220 0.0422 MDMin: 56 15:51:54 -3258.537384 0.0425 MDMin: 57 15:51:54 -3258.537464 0.0425 MDMin: 58 15:51:55 -3258.537605 0.0425 MDMin: 59 15:51:56 -3258.537686 0.0420 MDMin: 60 15:51:57 -3258.537806 0.0413 MDMin: 61 15:51:58 -3258.537853 0.0397 MDMin: 62 15:51:59 -3258.537948 0.0379 MDMin: 63 15:51:59 -3258.537994 0.0356 MDMin: 64 15:52:00 -3258.538081 0.0355 MDMin: 65 15:52:01 -3258.538106 0.0282 MDMin: 66 15:52:02 -3258.538173 0.0262 MDMin: 67 15:52:03 -3258.538198 0.0287 MDMin: 68 15:52:04 -3258.538263 0.0291 MDMin: 69 15:52:06 -3258.538276 0.0215 MDMin: 70 15:52:07 -3258.538326 0.0202 MDMin: 71 15:52:08 -3258.538338 0.0220 MDMin: 72 15:52:09 -3258.538389 0.0233 MDMin: 73 15:52:09 -3258.538395 0.0179 MDMin: 74 15:52:10 -3258.538434 0.0175 MDMin: 75 15:52:11 -3258.538437 0.0171 MDMin: 76 15:52:12 -3258.538479 0.0188 MDMin: 77 15:52:13 -3258.538480 0.0158 MDMin: 78 15:52:14 -3258.538512 0.0154 MDMin: 79 15:52:15 -3258.538510 0.0152 MDMin: 80 15:52:16 -3258.538543 0.0152 MDMin: 81 15:52:17 -3258.538541 0.0143 MDMin: 82 15:52:18 -3258.538570 0.0139 MDMin: 83 15:52:18 -3258.538563 0.0138 MDMin: 84 15:52:19 -3258.538591 0.0136 MDMin: 85 15:52:19 -3258.538585 0.0132 MDMin: 86 15:52:21 -3258.538611 0.0117 MDMin: 87 15:52:21 -3258.538597 0.0143 MDMin: 88 15:52:22 -3258.538624 0.0119 MDMin: 89 15:52:22 -3258.538617 0.0127 MDMin: 90 15:52:23 -3258.538638 0.0116 MDMin: 91 15:52:24 -3258.538629 0.0121 MDMin: 92 15:52:25 -3258.538647 0.0118 MDMin: 93 15:52:26 -3258.538640 0.0119 MDMin: 94 15:52:27 -3258.538659 0.0114 MDMin: 95 15:52:28 -3258.538650 0.0113 MDMin: 96 15:52:29 -3258.538666 0.0111 MDMin: 97 15:52:30 -3258.538657 0.0112 MDMin: 98 15:52:31 -3258.538673 0.0109 MDMin: 99 15:52:32 -3258.538664 0.0108 MDMin: 100 15:52:32 -3258.538679 0.0106 MDMin: 101 15:52:33 -3258.538669 0.0106 MDMin: 102 15:52:34 -3258.538683 0.0105 MDMin: 103 15:52:35 -3258.538673 0.0103 MDMin: 104 15:52:36 -3258.538686 0.0102 MDMin: 105 15:52:37 -3258.538676 0.0101 MDMin: 106 15:52:38 -3258.538688 0.0100 MDMin: 107 15:52:39 -3258.538678 0.0100 MDMin: 108 15:52:41 -3258.538690 0.0098 MDMin: 109 15:52:41 -3258.538680 0.0098 MDMin: 110 15:52:43 -3258.538691 0.0097 MDMin: 111 15:52:44 -3258.538680 0.0096 MDMin: 112 15:52:45 -3258.538691 0.0095 MDMin: 113 15:52:46 -3258.538680 0.0094 MDMin: 114 15:52:47 -3258.538691 0.0093 MDMin: 115 15:52:48 -3258.538680 0.0093 MDMin: 116 15:52:49 -3258.538690 0.0092 MDMin: 117 15:52:50 -3258.538680 0.0091 MDMin: 118 15:52:51 -3258.538689 0.0090 MDMin: 119 15:52:52 -3258.538679 0.0090 MDMin: 120 15:52:53 -3258.538688 0.0089 MDMin: 121 15:52:54 -3258.538677 0.0088 MDMin: 122 15:52:55 -3258.538686 0.0088 MDMin: 123 15:52:55 -3258.538676 0.0087 MDMin: 124 15:52:56 -3258.538685 0.0086 MDMin: 125 15:52:57 -3258.538674 0.0085 MDMin: 126 15:52:57 -3258.538683 0.0086 MDMin: 127 15:52:59 -3258.538672 0.0085 MDMin: 128 15:52:59 -3258.538680 0.0085 MDMin: 129 15:53:00 -3258.538670 0.0085 MDMin: 130 15:53:01 -3258.538678 0.0085 MDMin: 131 15:53:02 -3258.538668 0.0084 MDMin: 132 15:53:03 -3258.538676 0.0085 MDMin: 133 15:53:03 -3258.538667 0.0084 MDMin: 134 15:53:04 -3258.538674 0.0085 MDMin: 135 15:53:04 -3258.538665 0.0084 MDMin: 136 15:53:05 -3258.538672 0.0085 MDMin: 137 15:53:05 -3258.538663 0.0084 MDMin: 138 15:53:06 -3258.538670 0.0085 MDMin: 139 15:53:07 -3258.538661 0.0084 MDMin: 140 15:53:08 -3258.538668 0.0085 MDMin: 141 15:53:09 -3258.538660 0.0084 MDMin: 142 15:53:10 -3258.538667 0.0085 MDMin: 143 15:53:11 -3258.538659 0.0084 MDMin: 144 15:53:12 -3258.538665 0.0085 MDMin: 145 15:53:13 -3258.538658 0.0085 MDMin: 146 15:53:14 -3258.538664 0.0086 MDMin: 147 15:53:14 -3258.538657 0.0085 MDMin: 148 15:53:15 -3258.538664 0.0087 MDMin: 149 15:53:16 -3258.538657 0.0086 MDMin: 150 15:53:17 -3258.538663 0.0087 MDMin: 151 15:53:19 -3258.538658 0.0087 MDMin: 152 15:53:20 -3258.538663 0.0088 MDMin: 153 15:53:21 -3258.538659 0.0088 MDMin: 154 15:53:22 -3258.538664 0.0090 MDMin: 155 15:53:23 -3258.538661 0.0089 MDMin: 156 15:53:23 -3258.538666 0.0091 MDMin: 157 15:53:24 -3258.538663 0.0090 MDMin: 158 15:53:25 -3258.538668 0.0093 MDMin: 159 15:53:25 -3258.538667 0.0092 MDMin: 160 15:53:26 -3258.538671 0.0095 MDMin: 161 15:53:27 -3258.538671 0.0094 MDMin: 162 15:53:28 -3258.538675 0.0097 MDMin: 163 15:53:30 -3258.538677 0.0096 MDMin: 164 15:53:31 -3258.538681 0.0100 MDMin: 165 15:53:32 -3258.538684 0.0099 MDMin: 166 15:53:33 -3258.538688 0.0103 MDMin: 167 15:53:34 -3258.538694 0.0102 MDMin: 168 15:53:34 -3258.538696 0.0107 MDMin: 169 15:53:35 -3258.538705 0.0105 MDMin: 170 15:53:36 -3258.538707 0.0112 MDMin: 171 15:53:37 -3258.538716 0.0116 MDMin: 172 15:53:38 -3258.538724 0.0111 MDMin: 173 15:53:39 -3258.538730 0.0123 MDMin: 174 15:53:40 -3258.538740 0.0128 MDMin: 175 15:53:41 -3258.538751 0.0135 MDMin: 176 15:53:42 -3258.538764 0.0142 MDMin: 177 15:53:42 -3258.538774 0.0149 MDMin: 178 15:53:43 -3258.538785 0.0156 MDMin: 179 15:53:44 -3258.538798 0.0165 MDMin: 180 15:53:44 -3258.538813 0.0175 MDMin: 181 15:53:45 -3258.538828 0.0186 MDMin: 182 15:53:46 -3258.538841 0.0197 MDMin: 183 15:53:47 -3258.538857 0.0210 MDMin: 184 15:53:47 -3258.538877 0.0224 MDMin: 185 15:53:48 -3258.538898 0.0239 MDMin: 186 15:53:49 -3258.538919 0.0251 MDMin: 187 15:53:50 -3258.538941 0.0262 MDMin: 188 15:53:50 -3258.538968 0.0273 MDMin: 189 15:53:50 -3258.539000 0.0284 MDMin: 190 15:53:51 -3258.539033 0.0292 MDMin: 191 15:53:52 -3258.539066 0.0298 MDMin: 192 15:53:53 -3258.539104 0.0303 MDMin: 193 15:53:54 -3258.539149 0.0305 MDMin: 194 15:53:55 -3258.539195 0.0306 MDMin: 195 15:53:56 -3258.539240 0.0305 MDMin: 196 15:53:56 -3258.539288 0.0302 MDMin: 197 15:53:57 -3258.539343 0.0296 MDMin: 198 15:53:58 -3258.539398 0.0289 MDMin: 199 15:53:59 -3258.539450 0.0280 MDMin: 200 15:53:59 -3258.539501 0.0271 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3258.538541 Iterations: 15 Function evaluations: 30 Formation Energy: 2.989851606726006 Migration Energy: 1.1416274809812421 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:54:02 -5180.848791 1.2396 MDMin: 1 15:54:03 -5180.988494 0.7880 MDMin: 2 15:54:04 -5181.179648 0.4111 MDMin: 3 15:54:05 -5181.253736 0.3938 MDMin: 4 15:54:06 -5181.277224 0.1646 MDMin: 5 15:54:06 -5181.287892 0.1492 MDMin: 6 15:54:08 -5181.295377 0.1541 MDMin: 7 15:54:09 -5181.299263 0.2085 MDMin: 8 15:54:10 -5181.300574 0.0782 MDMin: 9 15:54:11 -5181.302336 0.0780 MDMin: 10 15:54:12 -5181.304071 0.1524 MDMin: 11 15:54:13 -5181.304966 0.1227 MDMin: 12 15:54:15 -5181.305439 0.0621 MDMin: 13 15:54:16 -5181.306334 0.0584 MDMin: 14 15:54:17 -5181.307578 0.0735 MDMin: 15 15:54:18 -5181.308564 0.1785 MDMin: 16 15:54:19 -5181.308841 0.0490 MDMin: 17 15:54:20 -5181.309363 0.0477 MDMin: 18 15:54:21 -5181.310089 0.0462 MDMin: 19 15:54:21 -5181.310908 0.0741 MDMin: 20 15:54:22 -5181.311399 0.1078 MDMin: 21 15:54:23 -5181.311508 0.0424 MDMin: 22 15:54:23 -5181.311800 0.0495 MDMin: 23 15:54:24 -5181.312087 0.0386 MDMin: 24 15:54:25 -5181.312284 0.0403 MDMin: 25 15:54:26 -5181.312589 0.0396 MDMin: 26 15:54:28 -5181.312827 0.0439 MDMin: 27 15:54:29 -5181.313082 0.0433 MDMin: 28 15:54:29 -5181.313224 0.0394 MDMin: 29 15:54:30 -5181.313461 0.0397 MDMin: 30 15:54:31 -5181.313647 0.0408 MDMin: 31 15:54:32 -5181.313889 0.0404 MDMin: 32 15:54:33 -5181.314020 0.0405 MDMin: 33 15:54:34 -5181.314243 0.0415 MDMin: 34 15:54:35 -5181.314420 0.0424 MDMin: 35 15:54:37 -5181.314680 0.0435 MDMin: 36 15:54:38 -5181.314826 0.0439 MDMin: 37 15:54:39 -5181.315058 0.0455 MDMin: 38 15:54:40 -5181.315239 0.0470 MDMin: 39 15:54:41 -5181.315540 0.0494 MDMin: 40 15:54:42 -5181.315725 0.0506 MDMin: 41 15:54:43 -5181.316004 0.0529 MDMin: 42 15:54:44 -5181.316197 0.0544 MDMin: 43 15:54:45 -5181.316545 0.0560 MDMin: 44 15:54:46 -5181.316754 0.0574 MDMin: 45 15:54:46 -5181.317068 0.0562 MDMin: 46 15:54:48 -5181.317260 0.0562 MDMin: 47 15:54:48 -5181.317608 0.0553 MDMin: 48 15:54:49 -5181.317821 0.0547 MDMin: 49 15:54:50 -5181.318119 0.0523 MDMin: 50 15:54:51 -5181.318289 0.0513 MDMin: 51 15:54:51 -5181.318569 0.0489 MDMin: 52 15:54:51 -5181.318745 0.0523 MDMin: 53 15:54:52 -5181.318976 0.0478 MDMin: 54 15:54:53 -5181.319105 0.0465 MDMin: 55 15:54:54 -5181.319299 0.0471 MDMin: 56 15:54:56 -5181.319424 0.0503 MDMin: 57 15:54:57 -5181.319585 0.0480 MDMin: 58 15:54:58 -5181.319676 0.0459 MDMin: 59 15:54:58 -5181.319803 0.0448 MDMin: 60 15:54:59 -5181.319888 0.0460 MDMin: 61 15:55:00 -5181.319998 0.0438 MDMin: 62 15:55:01 -5181.320061 0.0386 MDMin: 63 15:55:02 -5181.320145 0.0346 MDMin: 64 15:55:03 -5181.320205 0.0374 MDMin: 65 15:55:03 -5181.320282 0.0356 MDMin: 66 15:55:04 -5181.320328 0.0307 MDMin: 67 15:55:04 -5181.320388 0.0269 MDMin: 68 15:55:05 -5181.320431 0.0292 MDMin: 69 15:55:06 -5181.320489 0.0285 MDMin: 70 15:55:07 -5181.320524 0.0250 MDMin: 71 15:55:08 -5181.320570 0.0216 MDMin: 72 15:55:10 -5181.320602 0.0234 MDMin: 73 15:55:10 -5181.320648 0.0242 MDMin: 74 15:55:11 -5181.320675 0.0215 MDMin: 75 15:55:11 -5181.320711 0.0192 MDMin: 76 15:55:11 -5181.320736 0.0194 MDMin: 77 15:55:12 -5181.320772 0.0215 MDMin: 78 15:55:13 -5181.320795 0.0196 MDMin: 79 15:55:14 -5181.320824 0.0178 MDMin: 80 15:55:15 -5181.320843 0.0172 MDMin: 81 15:55:16 -5181.320872 0.0192 MDMin: 82 15:55:17 -5181.320891 0.0184 MDMin: 83 15:55:18 -5181.320916 0.0170 MDMin: 84 15:55:18 -5181.320930 0.0158 MDMin: 85 15:55:19 -5181.320954 0.0172 MDMin: 86 15:55:20 -5181.320969 0.0172 MDMin: 87 15:55:21 -5181.320991 0.0163 MDMin: 88 15:55:21 -5181.321002 0.0147 MDMin: 89 15:55:22 -5181.321023 0.0156 MDMin: 90 15:55:23 -5181.321034 0.0158 MDMin: 91 15:55:24 -5181.321053 0.0156 MDMin: 92 15:55:25 -5181.321063 0.0140 MDMin: 93 15:55:26 -5181.321080 0.0143 MDMin: 94 15:55:26 -5181.321089 0.0144 MDMin: 95 15:55:27 -5181.321106 0.0147 MDMin: 96 15:55:28 -5181.321114 0.0133 MDMin: 97 15:55:29 -5181.321128 0.0133 MDMin: 98 15:55:30 -5181.321136 0.0132 MDMin: 99 15:55:31 -5181.321150 0.0137 MDMin: 100 15:55:32 -5181.321157 0.0127 MDMin: 101 15:55:33 -5181.321170 0.0125 MDMin: 102 15:55:34 -5181.321176 0.0121 MDMin: 103 15:55:34 -5181.321188 0.0127 MDMin: 104 15:55:35 -5181.321194 0.0121 MDMin: 105 15:55:36 -5181.321206 0.0119 MDMin: 106 15:55:37 -5181.321211 0.0113 MDMin: 107 15:55:37 -5181.321222 0.0118 MDMin: 108 15:55:38 -5181.321227 0.0114 MDMin: 109 15:55:40 -5181.321237 0.0113 MDMin: 110 15:55:40 -5181.321242 0.0107 MDMin: 111 15:55:41 -5181.321252 0.0110 MDMin: 112 15:55:42 -5181.321257 0.0107 MDMin: 113 15:55:43 -5181.321266 0.0108 MDMin: 114 15:55:43 -5181.321270 0.0103 MDMin: 115 15:55:44 -5181.321280 0.0104 MDMin: 116 15:55:45 -5181.321284 0.0103 MDMin: 117 15:55:45 -5181.321293 0.0104 MDMin: 118 15:55:46 -5181.321298 0.0103 MDMin: 119 15:55:47 -5181.321306 0.0104 MDMin: 120 15:55:47 -5181.321311 0.0104 MDMin: 121 15:55:48 -5181.321319 0.0105 MDMin: 122 15:55:49 -5181.321324 0.0105 MDMin: 123 15:55:49 -5181.321333 0.0105 MDMin: 124 15:55:50 -5181.321338 0.0106 MDMin: 125 15:55:51 -5181.321346 0.0107 MDMin: 126 15:55:51 -5181.321352 0.0107 MDMin: 127 15:55:52 -5181.321360 0.0108 MDMin: 128 15:55:53 -5181.321366 0.0108 MDMin: 129 15:55:53 -5181.321375 0.0110 MDMin: 130 15:55:54 -5181.321382 0.0112 MDMin: 131 15:55:55 -5181.321390 0.0112 MDMin: 132 15:55:56 -5181.321398 0.0116 MDMin: 133 15:55:57 -5181.321407 0.0117 MDMin: 134 15:55:58 -5181.321416 0.0123 MDMin: 135 15:55:58 -5181.321425 0.0124 MDMin: 136 15:55:59 -5181.321435 0.0128 MDMin: 137 15:55:59 -5181.321445 0.0129 MDMin: 138 15:56:00 -5181.321457 0.0134 MDMin: 139 15:56:01 -5181.321467 0.0134 MDMin: 140 15:56:02 -5181.321482 0.0137 MDMin: 141 15:56:03 -5181.321492 0.0137 MDMin: 142 15:56:03 -5181.321509 0.0141 MDMin: 143 15:56:04 -5181.321522 0.0151 MDMin: 144 15:56:05 -5181.321539 0.0146 MDMin: 145 15:56:06 -5181.321557 0.0152 MDMin: 146 15:56:07 -5181.321576 0.0147 MDMin: 147 15:56:07 -5181.321594 0.0163 MDMin: 148 15:56:08 -5181.321616 0.0171 MDMin: 149 15:56:09 -5181.321639 0.0180 MDMin: 150 15:56:09 -5181.321665 0.0191 MDMin: 151 15:56:10 -5181.321692 0.0203 MDMin: 152 15:56:10 -5181.321720 0.0215 MDMin: 153 15:56:11 -5181.321751 0.0229 MDMin: 154 15:56:12 -5181.321786 0.0244 MDMin: 155 15:56:13 -5181.321826 0.0259 MDMin: 156 15:56:14 -5181.321867 0.0272 MDMin: 157 15:56:15 -5181.321913 0.0285 MDMin: 158 15:56:16 -5181.321965 0.0297 MDMin: 159 15:56:16 -5181.322022 0.0307 MDMin: 160 15:56:17 -5181.322082 0.0316 MDMin: 161 15:56:18 -5181.322145 0.0322 MDMin: 162 15:56:19 -5181.322211 0.0326 MDMin: 163 15:56:19 -5181.322283 0.0328 MDMin: 164 15:56:20 -5181.322356 0.0328 MDMin: 165 15:56:21 -5181.322428 0.0326 MDMin: 166 15:56:22 -5181.322501 0.0322 MDMin: 167 15:56:23 -5181.322576 0.0315 MDMin: 168 15:56:23 -5181.322649 0.0307 MDMin: 169 15:56:24 -5181.322719 0.0297 MDMin: 170 15:56:25 -5181.322786 0.0286 MDMin: 171 15:56:26 -5181.322852 0.0274 MDMin: 172 15:56:26 -5181.322915 0.0273 MDMin: 173 15:56:26 -5181.322972 0.0269 MDMin: 174 15:56:27 -5181.323025 0.0261 MDMin: 175 15:56:28 -5181.323075 0.0261 MDMin: 176 15:56:29 -5181.323122 0.0269 MDMin: 177 15:56:30 -5181.323164 0.0265 MDMin: 178 15:56:30 -5181.323202 0.0253 MDMin: 179 15:56:31 -5181.323236 0.0251 MDMin: 180 15:56:31 -5181.323269 0.0259 MDMin: 181 15:56:32 -5181.323297 0.0255 MDMin: 182 15:56:33 -5181.323322 0.0242 MDMin: 183 15:56:33 -5181.323344 0.0238 MDMin: 184 15:56:34 -5181.323365 0.0245 MDMin: 185 15:56:34 -5181.323384 0.0242 MDMin: 186 15:56:35 -5181.323400 0.0228 MDMin: 187 15:56:36 -5181.323415 0.0222 MDMin: 188 15:56:36 -5181.323429 0.0228 MDMin: 189 15:56:37 -5181.323441 0.0227 MDMin: 190 15:56:38 -5181.323451 0.0212 MDMin: 191 15:56:39 -5181.323461 0.0206 MDMin: 192 15:56:39 -5181.323471 0.0212 MDMin: 193 15:56:40 -5181.323479 0.0212 MDMin: 194 15:56:41 -5181.323486 0.0197 MDMin: 195 15:56:42 -5181.323493 0.0190 MDMin: 196 15:56:43 -5181.323499 0.0195 MDMin: 197 15:56:44 -5181.323505 0.0196 MDMin: 198 15:56:44 -5181.323510 0.0182 MDMin: 199 15:56:45 -5181.323515 0.0173 MDMin: 200 15:56:46 -5181.323520 0.0179 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5181.323094 Iterations: 15 Function evaluations: 30 Formation Energy: 2.989348364451871 Migration Energy: 1.1375891875368325 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.1513095114000862, 2.991137636213125] [6, 1.1416274809812421, 2.989851606726006] [7, 1.1375891875368325, 2.989348364451871] [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: [1.1513095114000862, 1.1416274809812421] Fitting Results: (array([1.12832799, 2.87269034]), 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: [1.1416274809812421, 1.1375891875368325] Fitting Results: (array([1.13072091, 2.35581956]), 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: [1.1513095114000862, 1.1416274809812421, 1.1375891875368325] Fitting Results: (array([1.12940073, 2.72266137]), array([2.22095983e-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: [2.991137636213125, 2.989851606726006] Fitting Results: (array([2.98808508, 0.38156919]), 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: [2.989851606726006, 2.989348364451871] Fitting Results: (array([2.98849246, 0.29357649]), 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: [2.991137636213125, 2.989851606726006, 2.989348364451871] Fitting Results: (array([2.98826771, 0.35602808]), array([6.43680072e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.1307209089227181, 0.0013201799262527736] Vacancy Formation Energy: [2.9884924563320823, 0.00022474901911673228] FIRE Uncertainty: 0.0 [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" 1.1307209089227181 "source-unit" "eV" "source-std-uncert-value" 0.0013201799262527736 } "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" 3.300799943506718 "source-unit" "angstrom" } "host-b" { "source-value" 3.300799943506718 "source-unit" "angstrom" } "host-c" { "source-value" 3.300799943506718 "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" 2.9884924563320823 "source-unit" "eV" "source-std-uncert-value" 0.00022474901911673228 } "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" 3.300799943506718 "source-unit" "angstrom" } "host-b" { "source-value" 3.300799943506718 "source-unit" "angstrom" } "host-c" { "source-value" 3.300799943506718 "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" -15.140000092719328 "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" 3.300799943506718 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.300799943506718 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.300799943506718 "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: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41