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: V model_V_PF_cubicsplines_derletnguyenmanhdudarev__MO_683890323730_001 bcc [3.03989996016] 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 22:51:06 -1318.257889 0.8387 MDMin: 1 22:51:06 -1318.356310 0.6686 MDMin: 2 22:51:06 -1318.546528 0.4308 MDMin: 3 22:51:07 -1318.667383 0.1631 MDMin: 4 22:51:07 -1318.690637 0.2792 MDMin: 5 22:51:07 -1318.695576 0.1283 MDMin: 6 22:51:07 -1318.699396 0.1219 MDMin: 7 22:51:07 -1318.700940 0.0713 MDMin: 8 22:51:07 -1318.702468 0.0921 MDMin: 9 22:51:07 -1318.703558 0.1341 MDMin: 10 22:51:07 -1318.704064 0.0523 MDMin: 11 22:51:08 -1318.704658 0.0508 MDMin: 12 22:51:08 -1318.705438 0.0567 MDMin: 13 22:51:08 -1318.706094 0.1090 MDMin: 14 22:51:08 -1318.706386 0.0441 MDMin: 15 22:51:08 -1318.706719 0.0453 MDMin: 16 22:51:08 -1318.707134 0.0524 MDMin: 17 22:51:09 -1318.707541 0.1005 MDMin: 18 22:51:09 -1318.707726 0.0495 MDMin: 19 22:51:09 -1318.707898 0.0328 MDMin: 20 22:51:09 -1318.708115 0.0347 MDMin: 21 22:51:09 -1318.708380 0.0642 MDMin: 22 22:51:09 -1318.708535 0.0614 MDMin: 23 22:51:10 -1318.708620 0.0204 MDMin: 24 22:51:10 -1318.708740 0.0222 MDMin: 25 22:51:10 -1318.708920 0.0329 MDMin: 26 22:51:10 -1318.709080 0.0686 MDMin: 27 22:51:10 -1318.709162 0.0442 MDMin: 28 22:51:11 -1318.709199 0.0162 MDMin: 29 22:51:11 -1318.709265 0.0170 MDMin: 30 22:51:11 -1318.709354 0.0194 MDMin: 31 22:51:11 -1318.709441 0.0522 MDMin: 32 22:51:11 -1318.709502 0.0366 MDMin: 33 22:51:11 -1318.709518 0.0134 MDMin: 34 22:51:11 -1318.709551 0.0133 MDMin: 35 22:51:12 -1318.709597 0.0143 MDMin: 36 22:51:12 -1318.709642 0.0147 MDMin: 37 22:51:12 -1318.709691 0.0286 MDMin: 38 22:51:12 -1318.709710 0.0097 MDMin: 39 22:51:12 -1318.709720 0.0119 MDMin: 40 22:51:13 -1318.709741 0.0115 MDMin: 41 22:51:13 -1318.709762 0.0153 MDMin: 42 22:51:13 -1318.709782 0.0176 MDMin: 43 22:51:13 -1318.709791 0.0100 MDMin: 44 22:51:13 -1318.709795 0.0103 MDMin: 45 22:51:13 -1318.709807 0.0107 MDMin: 46 22:51:13 -1318.709814 0.0110 MDMin: 47 22:51:14 -1318.709827 0.0103 MDMin: 48 22:51:14 -1318.709827 0.0094 MDMin: 49 22:51:14 -1318.709836 0.0097 MDMin: 50 22:51:14 -1318.709834 0.0096 MDMin: 51 22:51:14 -1318.709845 0.0071 MDMin: 52 22:51:15 -1318.709833 0.0107 MDMin: 53 22:51:15 -1318.709846 0.0085 MDMin: 54 22:51:15 -1318.709846 0.0092 MDMin: 55 22:51:15 -1318.709852 0.0086 MDMin: 56 22:51:15 -1318.709847 0.0089 MDMin: 57 22:51:16 -1318.709853 0.0089 MDMin: 58 22:51:16 -1318.709849 0.0089 MDMin: 59 22:51:16 -1318.709856 0.0088 MDMin: 60 22:51:16 -1318.709850 0.0086 MDMin: 61 22:51:16 -1318.709856 0.0067 MDMin: 62 22:51:16 -1318.709838 0.0103 MDMin: 63 22:51:16 -1318.709850 0.0078 MDMin: 64 22:51:17 -1318.709841 0.0094 MDMin: 65 22:51:17 -1318.709848 0.0078 MDMin: 66 22:51:17 -1318.709843 0.0091 MDMin: 67 22:51:17 -1318.709849 0.0077 MDMin: 68 22:51:17 -1318.709837 0.0091 MDMin: 69 22:51:18 -1318.709842 0.0076 MDMin: 70 22:51:18 -1318.709839 0.0091 MDMin: 71 22:51:18 -1318.709844 0.0078 MDMin: 72 22:51:18 -1318.709832 0.0087 MDMin: 73 22:51:19 -1318.709836 0.0077 MDMin: 74 22:51:19 -1318.709836 0.0087 MDMin: 75 22:51:19 -1318.709837 0.0065 MDMin: 76 22:51:19 -1318.709832 0.0085 MDMin: 77 22:51:19 -1318.709834 0.0069 MDMin: 78 22:51:20 -1318.709831 0.0080 MDMin: 79 22:51:20 -1318.709830 0.0072 MDMin: 80 22:51:20 -1318.709829 0.0078 MDMin: 81 22:51:20 -1318.709827 0.0072 MDMin: 82 22:51:20 -1318.709827 0.0077 MDMin: 83 22:51:20 -1318.709824 0.0073 MDMin: 84 22:51:21 -1318.709824 0.0076 MDMin: 85 22:51:21 -1318.709820 0.0073 MDMin: 86 22:51:21 -1318.709822 0.0064 MDMin: 87 22:51:21 -1318.709807 0.0091 MDMin: 88 22:51:21 -1318.709810 0.0083 MDMin: 89 22:51:21 -1318.709813 0.0076 MDMin: 90 22:51:22 -1318.709813 0.0069 MDMin: 91 22:51:22 -1318.709809 0.0076 MDMin: 92 22:51:22 -1318.709811 0.0071 MDMin: 93 22:51:22 -1318.709806 0.0073 MDMin: 94 22:51:22 -1318.709807 0.0073 MDMin: 95 22:51:22 -1318.709804 0.0072 MDMin: 96 22:51:23 -1318.709805 0.0073 MDMin: 97 22:51:23 -1318.709801 0.0071 MDMin: 98 22:51:23 -1318.709802 0.0063 MDMin: 99 22:51:23 -1318.709788 0.0088 MDMin: 100 22:51:23 -1318.709791 0.0080 MDMin: 101 22:51:23 -1318.709792 0.0076 MDMin: 102 22:51:24 -1318.709793 0.0067 MDMin: 103 22:51:24 -1318.709788 0.0075 MDMin: 104 22:51:24 -1318.709790 0.0066 MDMin: 105 22:51:24 -1318.709777 0.0087 MDMin: 106 22:51:24 -1318.709780 0.0079 MDMin: 107 22:51:24 -1318.709780 0.0076 MDMin: 108 22:51:25 -1318.709782 0.0065 MDMin: 109 22:51:25 -1318.709777 0.0075 MDMin: 110 22:51:25 -1318.709779 0.0068 MDMin: 111 22:51:25 -1318.709775 0.0071 MDMin: 112 22:51:25 -1318.709775 0.0071 MDMin: 113 22:51:26 -1318.709773 0.0069 MDMin: 114 22:51:26 -1318.709772 0.0072 MDMin: 115 22:51:26 -1318.709770 0.0068 MDMin: 116 22:51:26 -1318.709769 0.0072 MDMin: 117 22:51:26 -1318.709767 0.0069 MDMin: 118 22:51:27 -1318.709767 0.0071 MDMin: 119 22:51:27 -1318.709764 0.0069 MDMin: 120 22:51:27 -1318.709765 0.0063 MDMin: 121 22:51:27 -1318.709752 0.0085 MDMin: 122 22:51:27 -1318.709755 0.0077 MDMin: 123 22:51:28 -1318.709754 0.0075 MDMin: 124 22:51:28 -1318.709755 0.0068 MDMin: 125 22:51:28 -1318.709745 0.0082 MDMin: 126 22:51:28 -1318.709748 0.0075 MDMin: 127 22:51:28 -1318.709745 0.0077 MDMin: 128 22:51:29 -1318.709746 0.0069 MDMin: 129 22:51:29 -1318.709738 0.0081 MDMin: 130 22:51:29 -1318.709740 0.0073 MDMin: 131 22:51:29 -1318.709736 0.0077 MDMin: 132 22:51:29 -1318.709737 0.0070 MDMin: 133 22:51:29 -1318.709730 0.0080 MDMin: 134 22:51:29 -1318.709733 0.0073 MDMin: 135 22:51:29 -1318.709727 0.0077 MDMin: 136 22:51:29 -1318.709728 0.0070 MDMin: 137 22:51:30 -1318.709723 0.0079 MDMin: 138 22:51:30 -1318.709725 0.0072 MDMin: 139 22:51:30 -1318.709717 0.0077 MDMin: 140 22:51:30 -1318.709719 0.0070 MDMin: 141 22:51:30 -1318.709715 0.0079 MDMin: 142 22:51:30 -1318.709717 0.0072 MDMin: 143 22:51:30 -1318.709708 0.0077 MDMin: 144 22:51:31 -1318.709710 0.0070 MDMin: 145 22:51:31 -1318.709707 0.0079 MDMin: 146 22:51:31 -1318.709709 0.0071 MDMin: 147 22:51:31 -1318.709699 0.0077 MDMin: 148 22:51:31 -1318.709701 0.0070 MDMin: 149 22:51:32 -1318.709699 0.0078 MDMin: 150 22:51:32 -1318.709700 0.0058 MDMin: 151 22:51:32 -1318.709697 0.0075 MDMin: 152 22:51:32 -1318.709696 0.0063 MDMin: 153 22:51:32 -1318.709696 0.0071 MDMin: 154 22:51:32 -1318.709693 0.0065 MDMin: 155 22:51:33 -1318.709693 0.0060 MDMin: 156 22:51:33 -1318.709681 0.0083 MDMin: 157 22:51:33 -1318.709684 0.0076 MDMin: 158 22:51:33 -1318.709682 0.0073 MDMin: 159 22:51:33 -1318.709684 0.0066 MDMin: 160 22:51:34 -1318.709674 0.0081 MDMin: 161 22:51:34 -1318.709676 0.0073 MDMin: 162 22:51:34 -1318.709673 0.0075 MDMin: 163 22:51:34 -1318.709674 0.0067 MDMin: 164 22:51:34 -1318.709666 0.0079 MDMin: 165 22:51:34 -1318.709669 0.0072 MDMin: 166 22:51:35 -1318.709663 0.0075 MDMin: 167 22:51:35 -1318.709665 0.0068 MDMin: 168 22:51:35 -1318.709659 0.0078 MDMin: 169 22:51:35 -1318.709661 0.0071 MDMin: 170 22:51:35 -1318.709654 0.0076 MDMin: 171 22:51:36 -1318.709656 0.0068 MDMin: 172 22:51:36 -1318.709651 0.0078 MDMin: 173 22:51:36 -1318.709653 0.0071 MDMin: 174 22:51:36 -1318.709645 0.0076 MDMin: 175 22:51:36 -1318.709646 0.0069 MDMin: 176 22:51:36 -1318.709643 0.0077 MDMin: 177 22:51:37 -1318.709645 0.0070 MDMin: 178 22:51:37 -1318.709635 0.0076 MDMin: 179 22:51:37 -1318.709637 0.0069 MDMin: 180 22:51:37 -1318.709635 0.0077 MDMin: 181 22:51:37 -1318.709636 0.0057 MDMin: 182 22:51:37 -1318.709633 0.0074 MDMin: 183 22:51:38 -1318.709633 0.0062 MDMin: 184 22:51:38 -1318.709631 0.0070 MDMin: 185 22:51:38 -1318.709629 0.0064 MDMin: 186 22:51:38 -1318.709629 0.0069 MDMin: 187 22:51:38 -1318.709626 0.0065 MDMin: 188 22:51:38 -1318.709627 0.0060 MDMin: 189 22:51:38 -1318.709615 0.0082 MDMin: 190 22:51:38 -1318.709618 0.0074 MDMin: 191 22:51:38 -1318.709616 0.0073 MDMin: 192 22:51:39 -1318.709617 0.0065 MDMin: 193 22:51:39 -1318.709608 0.0079 MDMin: 194 22:51:39 -1318.709610 0.0072 MDMin: 195 22:51:39 -1318.709606 0.0074 MDMin: 196 22:51:39 -1318.709608 0.0067 MDMin: 197 22:51:39 -1318.709600 0.0078 MDMin: 198 22:51:39 -1318.709602 0.0071 MDMin: 199 22:51:40 -1318.709597 0.0075 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1318.707534 Iterations: 15 Function evaluations: 30 Formation Energy: 2.51287135689 Migration Energy: 0.96960972402 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:51:45 -2284.685753 0.8379 MDMin: 1 22:51:45 -2284.783899 0.6684 MDMin: 2 22:51:45 -2284.973787 0.4311 MDMin: 3 22:51:45 -2285.095401 0.1626 MDMin: 4 22:51:46 -2285.119953 0.2749 MDMin: 5 22:51:46 -2285.125218 0.1211 MDMin: 6 22:51:46 -2285.129231 0.1150 MDMin: 7 22:51:47 -2285.130900 0.0700 MDMin: 8 22:51:47 -2285.132560 0.0768 MDMin: 9 22:51:47 -2285.133800 0.1340 MDMin: 10 22:51:47 -2285.134333 0.0673 MDMin: 11 22:51:47 -2285.134922 0.0518 MDMin: 12 22:51:48 -2285.135629 0.0526 MDMin: 13 22:51:48 -2285.136383 0.0994 MDMin: 14 22:51:48 -2285.136748 0.0578 MDMin: 15 22:51:48 -2285.137064 0.0429 MDMin: 16 22:51:49 -2285.137454 0.0396 MDMin: 17 22:51:49 -2285.137957 0.0823 MDMin: 18 22:51:49 -2285.138291 0.0857 MDMin: 19 22:51:49 -2285.138448 0.0281 MDMin: 20 22:51:50 -2285.138678 0.0287 MDMin: 21 22:51:50 -2285.139029 0.0428 MDMin: 22 22:51:50 -2285.139353 0.0869 MDMin: 23 22:51:50 -2285.139505 0.0678 MDMin: 24 22:51:51 -2285.139574 0.0200 MDMin: 25 22:51:51 -2285.139705 0.0204 MDMin: 26 22:51:51 -2285.139908 0.0196 MDMin: 27 22:51:51 -2285.140112 0.0324 MDMin: 28 22:51:52 -2285.140275 0.1059 MDMin: 29 22:51:52 -2285.140342 0.0266 MDMin: 30 22:51:52 -2285.140420 0.0317 MDMin: 31 22:51:52 -2285.140505 0.0466 MDMin: 32 22:51:53 -2285.140544 0.0238 MDMin: 33 22:51:53 -2285.140597 0.0212 MDMin: 34 22:51:53 -2285.140644 0.0225 MDMin: 35 22:51:53 -2285.140704 0.0251 MDMin: 36 22:51:54 -2285.140738 0.0201 MDMin: 37 22:51:54 -2285.140771 0.0187 MDMin: 38 22:51:54 -2285.140797 0.0134 MDMin: 39 22:51:54 -2285.140839 0.0253 MDMin: 40 22:51:54 -2285.140867 0.0236 MDMin: 41 22:51:55 -2285.140897 0.0199 MDMin: 42 22:51:55 -2285.140911 0.0141 MDMin: 43 22:51:55 -2285.140946 0.0213 MDMin: 44 22:51:55 -2285.140964 0.0184 MDMin: 45 22:51:56 -2285.140990 0.0184 MDMin: 46 22:51:56 -2285.141002 0.0130 MDMin: 47 22:51:56 -2285.141026 0.0163 MDMin: 48 22:51:56 -2285.141040 0.0152 MDMin: 49 22:51:57 -2285.141060 0.0173 MDMin: 50 22:51:57 -2285.141070 0.0125 MDMin: 51 22:51:57 -2285.141085 0.0135 MDMin: 52 22:51:57 -2285.141095 0.0129 MDMin: 53 22:51:58 -2285.141109 0.0148 MDMin: 54 22:51:58 -2285.141117 0.0122 MDMin: 55 22:51:58 -2285.141127 0.0116 MDMin: 56 22:51:58 -2285.141134 0.0108 MDMin: 57 22:51:58 -2285.141143 0.0116 MDMin: 58 22:51:59 -2285.141150 0.0109 MDMin: 59 22:51:59 -2285.141156 0.0101 MDMin: 60 22:51:59 -2285.141162 0.0093 MDMin: 61 22:51:59 -2285.141166 0.0092 MDMin: 62 22:51:59 -2285.141173 0.0090 MDMin: 63 22:52:00 -2285.141175 0.0086 MDMin: 64 22:52:00 -2285.141181 0.0086 MDMin: 65 22:52:00 -2285.141182 0.0085 MDMin: 66 22:52:00 -2285.141188 0.0085 MDMin: 67 22:52:01 -2285.141188 0.0084 MDMin: 68 22:52:01 -2285.141194 0.0084 MDMin: 69 22:52:01 -2285.141192 0.0083 MDMin: 70 22:52:01 -2285.141198 0.0083 MDMin: 71 22:52:02 -2285.141195 0.0082 MDMin: 72 22:52:02 -2285.141201 0.0082 MDMin: 73 22:52:02 -2285.141197 0.0081 MDMin: 74 22:52:02 -2285.141203 0.0059 MDMin: 75 22:52:02 -2285.141189 0.0095 MDMin: 76 22:52:03 -2285.141199 0.0070 MDMin: 77 22:52:03 -2285.141195 0.0084 MDMin: 78 22:52:03 -2285.141201 0.0067 MDMin: 79 22:52:04 -2285.141191 0.0088 MDMin: 80 22:52:04 -2285.141198 0.0064 MDMin: 81 22:52:04 -2285.141185 0.0089 MDMin: 82 22:52:04 -2285.141192 0.0068 MDMin: 83 22:52:04 -2285.141188 0.0085 MDMin: 84 22:52:05 -2285.141193 0.0067 MDMin: 85 22:52:05 -2285.141187 0.0080 MDMin: 86 22:52:05 -2285.141189 0.0071 MDMin: 87 22:52:05 -2285.141185 0.0078 MDMin: 88 22:52:06 -2285.141186 0.0072 MDMin: 89 22:52:06 -2285.141183 0.0076 MDMin: 90 22:52:06 -2285.141183 0.0072 MDMin: 91 22:52:06 -2285.141180 0.0075 MDMin: 92 22:52:06 -2285.141180 0.0071 MDMin: 93 22:52:07 -2285.141177 0.0074 MDMin: 94 22:52:07 -2285.141177 0.0071 MDMin: 95 22:52:07 -2285.141175 0.0073 MDMin: 96 22:52:07 -2285.141173 0.0071 MDMin: 97 22:52:08 -2285.141172 0.0072 MDMin: 98 22:52:08 -2285.141170 0.0070 MDMin: 99 22:52:08 -2285.141169 0.0072 MDMin: 100 22:52:08 -2285.141166 0.0070 MDMin: 101 22:52:09 -2285.141166 0.0071 MDMin: 102 22:52:09 -2285.141163 0.0070 MDMin: 103 22:52:09 -2285.141163 0.0071 MDMin: 104 22:52:09 -2285.141159 0.0069 MDMin: 105 22:52:09 -2285.141159 0.0070 MDMin: 106 22:52:10 -2285.141155 0.0069 MDMin: 107 22:52:10 -2285.141156 0.0070 MDMin: 108 22:52:10 -2285.141152 0.0069 MDMin: 109 22:52:10 -2285.141153 0.0069 MDMin: 110 22:52:11 -2285.141148 0.0068 MDMin: 111 22:52:11 -2285.141150 0.0058 MDMin: 112 22:52:11 -2285.141135 0.0086 MDMin: 113 22:52:11 -2285.141139 0.0073 MDMin: 114 22:52:12 -2285.141137 0.0075 MDMin: 115 22:52:12 -2285.141139 0.0068 MDMin: 116 22:52:12 -2285.141132 0.0077 MDMin: 117 22:52:12 -2285.141134 0.0070 MDMin: 118 22:52:13 -2285.141129 0.0075 MDMin: 119 22:52:13 -2285.141131 0.0068 MDMin: 120 22:52:13 -2285.141125 0.0076 MDMin: 121 22:52:13 -2285.141126 0.0069 MDMin: 122 22:52:14 -2285.141121 0.0075 MDMin: 123 22:52:14 -2285.141122 0.0067 MDMin: 124 22:52:14 -2285.141117 0.0076 MDMin: 125 22:52:14 -2285.141119 0.0068 MDMin: 126 22:52:14 -2285.141112 0.0075 MDMin: 127 22:52:15 -2285.141114 0.0067 MDMin: 128 22:52:15 -2285.141110 0.0076 MDMin: 129 22:52:15 -2285.141111 0.0068 MDMin: 130 22:52:15 -2285.141103 0.0074 MDMin: 131 22:52:16 -2285.141105 0.0067 MDMin: 132 22:52:16 -2285.141102 0.0075 MDMin: 133 22:52:16 -2285.141104 0.0068 MDMin: 134 22:52:16 -2285.141095 0.0074 MDMin: 135 22:52:17 -2285.141096 0.0067 MDMin: 136 22:52:17 -2285.141094 0.0075 MDMin: 137 22:52:17 -2285.141095 0.0055 MDMin: 138 22:52:17 -2285.141091 0.0073 MDMin: 139 22:52:17 -2285.141092 0.0059 MDMin: 140 22:52:18 -2285.141089 0.0068 MDMin: 141 22:52:18 -2285.141088 0.0063 MDMin: 142 22:52:18 -2285.141087 0.0066 MDMin: 143 22:52:18 -2285.141084 0.0064 MDMin: 144 22:52:19 -2285.141085 0.0065 MDMin: 145 22:52:19 -2285.141081 0.0065 MDMin: 146 22:52:19 -2285.141081 0.0057 MDMin: 147 22:52:19 -2285.141069 0.0080 MDMin: 148 22:52:19 -2285.141072 0.0072 MDMin: 149 22:52:20 -2285.141071 0.0069 MDMin: 150 22:52:20 -2285.141072 0.0062 MDMin: 151 22:52:20 -2285.141062 0.0077 MDMin: 152 22:52:20 -2285.141064 0.0069 MDMin: 153 22:52:21 -2285.141062 0.0071 MDMin: 154 22:52:21 -2285.141063 0.0064 MDMin: 155 22:52:21 -2285.141054 0.0075 MDMin: 156 22:52:21 -2285.141056 0.0068 MDMin: 157 22:52:21 -2285.141053 0.0072 MDMin: 158 22:52:22 -2285.141054 0.0065 MDMin: 159 22:52:22 -2285.141047 0.0075 MDMin: 160 22:52:22 -2285.141048 0.0067 MDMin: 161 22:52:22 -2285.141044 0.0072 MDMin: 162 22:52:23 -2285.141046 0.0065 MDMin: 163 22:52:23 -2285.141039 0.0074 MDMin: 164 22:52:23 -2285.141040 0.0067 MDMin: 165 22:52:23 -2285.141035 0.0072 MDMin: 166 22:52:24 -2285.141037 0.0065 MDMin: 167 22:52:24 -2285.141031 0.0074 MDMin: 168 22:52:24 -2285.141032 0.0066 MDMin: 169 22:52:24 -2285.141026 0.0072 MDMin: 170 22:52:24 -2285.141028 0.0065 MDMin: 171 22:52:25 -2285.141023 0.0073 MDMin: 172 22:52:25 -2285.141024 0.0066 MDMin: 173 22:52:25 -2285.141017 0.0072 MDMin: 174 22:52:26 -2285.141019 0.0065 MDMin: 175 22:52:26 -2285.141015 0.0073 MDMin: 176 22:52:26 -2285.141017 0.0066 MDMin: 177 22:52:26 -2285.141008 0.0072 MDMin: 178 22:52:27 -2285.141010 0.0065 MDMin: 179 22:52:27 -2285.141007 0.0073 MDMin: 180 22:52:27 -2285.141009 0.0065 MDMin: 181 22:52:27 -2285.140999 0.0072 MDMin: 182 22:52:27 -2285.141001 0.0065 MDMin: 183 22:52:28 -2285.140999 0.0072 MDMin: 184 22:52:28 -2285.141000 0.0053 MDMin: 185 22:52:28 -2285.140997 0.0069 MDMin: 186 22:52:28 -2285.140996 0.0058 MDMin: 187 22:52:29 -2285.140996 0.0065 MDMin: 188 22:52:29 -2285.140993 0.0061 MDMin: 189 22:52:29 -2285.140993 0.0055 MDMin: 190 22:52:29 -2285.140983 0.0077 MDMin: 191 22:52:30 -2285.140985 0.0070 MDMin: 192 22:52:30 -2285.140983 0.0068 MDMin: 193 22:52:30 -2285.140984 0.0061 MDMin: 194 22:52:30 -2285.140975 0.0075 MDMin: 195 22:52:31 -2285.140977 0.0067 MDMin: 196 22:52:31 -2285.140974 0.0070 MDMin: 197 22:52:31 -2285.140975 0.0062 MDMin: 198 22:52:31 -2285.140968 0.0073 MDMin: 199 22:52:31 -2285.140969 0.0066 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2285.139304 Iterations: 15 Function evaluations: 30 Formation Energy: 2.51010671902 Migration Energy: 0.960615846802 Calculating Size 7 ... Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential Step Time Energy fmax MDMin: 0 22:52:36 -3633.427795 0.8380 MDMin: 1 22:52:37 -3633.525939 0.6686 MDMin: 2 22:52:37 -3633.716017 0.4316 MDMin: 3 22:52:37 -3633.837670 0.1626 MDMin: 4 22:52:38 -3633.863135 0.2728 MDMin: 5 22:52:38 -3633.868600 0.1082 MDMin: 6 22:52:39 -3633.872572 0.0951 MDMin: 7 22:52:39 -3633.874339 0.0701 MDMin: 8 22:52:39 -3633.875982 0.0619 MDMin: 9 22:52:39 -3633.877376 0.0787 MDMin: 10 22:52:40 -3633.878146 0.0860 MDMin: 11 22:52:40 -3633.878668 0.0521 MDMin: 12 22:52:40 -3633.879238 0.0489 MDMin: 13 22:52:40 -3633.879839 0.0666 MDMin: 14 22:52:41 -3633.880373 0.0646 MDMin: 15 22:52:41 -3633.880677 0.0589 MDMin: 16 22:52:41 -3633.881030 0.0415 MDMin: 17 22:52:42 -3633.881414 0.0675 MDMin: 18 22:52:42 -3633.881769 0.0643 MDMin: 19 22:52:42 -3633.881993 0.0596 MDMin: 20 22:52:42 -3633.882187 0.0344 MDMin: 21 22:52:43 -3633.882444 0.0527 MDMin: 22 22:52:43 -3633.882682 0.0579 MDMin: 23 22:52:43 -3633.882862 0.0619 MDMin: 24 22:52:44 -3633.882973 0.0291 MDMin: 25 22:52:44 -3633.883135 0.0358 MDMin: 26 22:52:44 -3633.883305 0.0427 MDMin: 27 22:52:45 -3633.883452 0.0577 MDMin: 28 22:52:45 -3633.883536 0.0234 MDMin: 29 22:52:45 -3633.883631 0.0274 MDMin: 30 22:52:46 -3633.883755 0.0300 MDMin: 31 22:52:46 -3633.883870 0.0570 MDMin: 32 22:52:46 -3633.883946 0.0294 MDMin: 33 22:52:47 -3633.884001 0.0233 MDMin: 34 22:52:47 -3633.884085 0.0226 MDMin: 35 22:52:47 -3633.884168 0.0397 MDMin: 36 22:52:47 -3633.884245 0.0365 MDMin: 37 22:52:48 -3633.884282 0.0192 MDMin: 38 22:52:48 -3633.884337 0.0144 MDMin: 39 22:52:49 -3633.884395 0.0304 MDMin: 40 22:52:49 -3633.884462 0.0399 MDMin: 41 22:52:49 -3633.884494 0.0292 MDMin: 42 22:52:49 -3633.884530 0.0150 MDMin: 43 22:52:50 -3633.884565 0.0251 MDMin: 44 22:52:50 -3633.884616 0.0326 MDMin: 45 22:52:50 -3633.884645 0.0357 MDMin: 46 22:52:51 -3633.884673 0.0139 MDMin: 47 22:52:51 -3633.884693 0.0194 MDMin: 48 22:52:51 -3633.884734 0.0237 MDMin: 49 22:52:52 -3633.884759 0.0314 MDMin: 50 22:52:52 -3633.884784 0.0143 MDMin: 51 22:52:52 -3633.884798 0.0149 MDMin: 52 22:52:53 -3633.884827 0.0154 MDMin: 53 22:52:53 -3633.884848 0.0247 MDMin: 54 22:52:53 -3633.884872 0.0172 MDMin: 55 22:52:53 -3633.884883 0.0135 MDMin: 56 22:52:54 -3633.884902 0.0117 MDMin: 57 22:52:54 -3633.884919 0.0167 MDMin: 58 22:52:54 -3633.884939 0.0160 MDMin: 59 22:52:55 -3633.884953 0.0134 MDMin: 60 22:52:55 -3633.884965 0.0095 MDMin: 61 22:52:55 -3633.884978 0.0092 MDMin: 62 22:52:55 -3633.884991 0.0108 MDMin: 63 22:52:56 -3633.885005 0.0089 MDMin: 64 22:52:56 -3633.885013 0.0085 MDMin: 65 22:52:56 -3633.885024 0.0086 MDMin: 66 22:52:57 -3633.885030 0.0085 MDMin: 67 22:52:57 -3633.885041 0.0098 MDMin: 68 22:52:57 -3633.885045 0.0091 MDMin: 69 22:52:57 -3633.885054 0.0095 MDMin: 70 22:52:58 -3633.885056 0.0090 MDMin: 71 22:52:58 -3633.885067 0.0102 MDMin: 72 22:52:59 -3633.885068 0.0095 MDMin: 73 22:52:59 -3633.885078 0.0095 MDMin: 74 22:52:59 -3633.885077 0.0085 MDMin: 75 22:53:00 -3633.885087 0.0089 MDMin: 76 22:53:00 -3633.885079 0.0118 MDMin: 77 22:53:00 -3633.885092 0.0107 MDMin: 78 22:53:01 -3633.885091 0.0098 MDMin: 79 22:53:01 -3633.885099 0.0077 MDMin: 80 22:53:01 -3633.885095 0.0080 MDMin: 81 22:53:01 -3633.885103 0.0080 MDMin: 82 22:53:02 -3633.885100 0.0081 MDMin: 83 22:53:02 -3633.885109 0.0069 MDMin: 84 22:53:02 -3633.885098 0.0102 MDMin: 85 22:53:03 -3633.885108 0.0084 MDMin: 86 22:53:03 -3633.885106 0.0085 MDMin: 87 22:53:03 -3633.885111 0.0072 MDMin: 88 22:53:04 -3633.885107 0.0077 MDMin: 89 22:53:04 -3633.885112 0.0076 MDMin: 90 22:53:04 -3633.885108 0.0078 MDMin: 91 22:53:05 -3633.885114 0.0077 MDMin: 92 22:53:05 -3633.885109 0.0076 MDMin: 93 22:53:05 -3633.885114 0.0054 MDMin: 94 22:53:05 -3633.885101 0.0089 MDMin: 95 22:53:06 -3633.885110 0.0068 MDMin: 96 22:53:06 -3633.885105 0.0083 MDMin: 97 22:53:06 -3633.885110 0.0063 MDMin: 98 22:53:07 -3633.885102 0.0082 MDMin: 99 22:53:07 -3633.885109 0.0069 MDMin: 100 22:53:07 -3633.885103 0.0076 MDMin: 101 22:53:08 -3633.885107 0.0070 MDMin: 102 22:53:08 -3633.885101 0.0076 MDMin: 103 22:53:08 -3633.885104 0.0071 MDMin: 104 22:53:08 -3633.885099 0.0074 MDMin: 105 22:53:09 -3633.885102 0.0071 MDMin: 106 22:53:09 -3633.885098 0.0073 MDMin: 107 22:53:09 -3633.885099 0.0070 MDMin: 108 22:53:10 -3633.885096 0.0072 MDMin: 109 22:53:10 -3633.885096 0.0070 MDMin: 110 22:53:10 -3633.885093 0.0071 MDMin: 111 22:53:11 -3633.885093 0.0069 MDMin: 112 22:53:11 -3633.885091 0.0071 MDMin: 113 22:53:11 -3633.885090 0.0069 MDMin: 114 22:53:12 -3633.885088 0.0070 MDMin: 115 22:53:12 -3633.885086 0.0068 MDMin: 116 22:53:12 -3633.885085 0.0069 MDMin: 117 22:53:13 -3633.885083 0.0068 MDMin: 118 22:53:13 -3633.885082 0.0069 MDMin: 119 22:53:13 -3633.885079 0.0068 MDMin: 120 22:53:14 -3633.885079 0.0068 MDMin: 121 22:53:14 -3633.885076 0.0067 MDMin: 122 22:53:14 -3633.885076 0.0068 MDMin: 123 22:53:15 -3633.885072 0.0067 MDMin: 124 22:53:15 -3633.885073 0.0067 MDMin: 125 22:53:15 -3633.885068 0.0067 MDMin: 126 22:53:16 -3633.885070 0.0067 MDMin: 127 22:53:16 -3633.885065 0.0066 MDMin: 128 22:53:16 -3633.885066 0.0054 MDMin: 129 22:53:16 -3633.885052 0.0083 MDMin: 130 22:53:17 -3633.885057 0.0067 MDMin: 131 22:53:17 -3633.885051 0.0076 MDMin: 132 22:53:18 -3633.885054 0.0064 MDMin: 133 22:53:18 -3633.885046 0.0077 MDMin: 134 22:53:18 -3633.885049 0.0065 MDMin: 135 22:53:18 -3633.885042 0.0075 MDMin: 136 22:53:19 -3633.885045 0.0064 MDMin: 137 22:53:19 -3633.885039 0.0076 MDMin: 138 22:53:19 -3633.885041 0.0065 MDMin: 139 22:53:20 -3633.885034 0.0074 MDMin: 140 22:53:20 -3633.885036 0.0064 MDMin: 141 22:53:20 -3633.885032 0.0074 MDMin: 142 22:53:21 -3633.885034 0.0065 MDMin: 143 22:53:21 -3633.885025 0.0073 MDMin: 144 22:53:21 -3633.885027 0.0064 MDMin: 145 22:53:22 -3633.885025 0.0073 MDMin: 146 22:53:22 -3633.885026 0.0053 MDMin: 147 22:53:22 -3633.885020 0.0072 MDMin: 148 22:53:23 -3633.885023 0.0057 MDMin: 149 22:53:23 -3633.885018 0.0068 MDMin: 150 22:53:23 -3633.885019 0.0060 MDMin: 151 22:53:24 -3633.885016 0.0066 MDMin: 152 22:53:24 -3633.885015 0.0061 MDMin: 153 22:53:24 -3633.885013 0.0065 MDMin: 154 22:53:25 -3633.885012 0.0061 MDMin: 155 22:53:25 -3633.885010 0.0064 MDMin: 156 22:53:25 -3633.885008 0.0062 MDMin: 157 22:53:26 -3633.885007 0.0064 MDMin: 158 22:53:26 -3633.885005 0.0062 MDMin: 159 22:53:26 -3633.885004 0.0063 MDMin: 160 22:53:26 -3633.885002 0.0062 MDMin: 161 22:53:27 -3633.885002 0.0063 MDMin: 162 22:53:27 -3633.884998 0.0062 MDMin: 163 22:53:27 -3633.884999 0.0063 MDMin: 164 22:53:28 -3633.884995 0.0062 MDMin: 165 22:53:28 -3633.884996 0.0053 MDMin: 166 22:53:28 -3633.884984 0.0078 MDMin: 167 22:53:29 -3633.884986 0.0070 MDMin: 168 22:53:29 -3633.884987 0.0066 MDMin: 169 22:53:29 -3633.884987 0.0057 MDMin: 170 22:53:29 -3633.884983 0.0066 MDMin: 171 22:53:30 -3633.884984 0.0059 MDMin: 172 22:53:30 -3633.884980 0.0063 MDMin: 173 22:53:30 -3633.884981 0.0061 MDMin: 174 22:53:31 -3633.884977 0.0062 MDMin: 175 22:53:31 -3633.884978 0.0062 MDMin: 176 22:53:31 -3633.884974 0.0061 MDMin: 177 22:53:32 -3633.884975 0.0062 MDMin: 178 22:53:32 -3633.884971 0.0061 MDMin: 179 22:53:32 -3633.884972 0.0053 MDMin: 180 22:53:33 -3633.884961 0.0077 MDMin: 181 22:53:33 -3633.884963 0.0069 MDMin: 182 22:53:33 -3633.884963 0.0066 MDMin: 183 22:53:34 -3633.884964 0.0056 MDMin: 184 22:53:34 -3633.884959 0.0065 MDMin: 185 22:53:34 -3633.884961 0.0056 MDMin: 186 22:53:35 -3633.884949 0.0076 MDMin: 187 22:53:35 -3633.884951 0.0068 MDMin: 188 22:53:35 -3633.884952 0.0066 MDMin: 189 22:53:35 -3633.884952 0.0055 MDMin: 190 22:53:36 -3633.884948 0.0065 MDMin: 191 22:53:36 -3633.884949 0.0056 MDMin: 192 22:53:36 -3633.884938 0.0075 MDMin: 193 22:53:37 -3633.884940 0.0067 MDMin: 194 22:53:37 -3633.884940 0.0066 MDMin: 195 22:53:37 -3633.884941 0.0055 MDMin: 196 22:53:38 -3633.884937 0.0065 MDMin: 197 22:53:38 -3633.884938 0.0058 MDMin: 198 22:53:38 -3633.884935 0.0062 MDMin: 199 22:53:39 -3633.884935 0.0060 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3633.883439 Iterations: 15 Function evaluations: 30 Formation Energy: 2.50928859468 Migration Energy: 0.957313953191 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9696097240203017, 2.512871356887217] [6, 0.9606158468022841, 2.5101067190153117] [7, 0.9573139531912602, 2.509288594676036] [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: [0.9696097240203017, 0.9606158468022841] Fitting Results: (array([0.94826162, 2.66851302]), 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: [0.9606158468022841, 0.9573139531912602] Fitting Results: (array([0.95169813, 1.92622594]), 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: [0.9696097240203017, 0.9606158468022841, 0.9573139531912602] Fitting Results: (array([0.9498022 , 2.45305381]), array([4.58058083e-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: [2.512871356887217, 2.5101067190153117] Fitting Results: (array([2.50630914, 0.82027717]), 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: [2.5101067190153117, 2.509288594676036] Fitting Results: (array([2.50789714, 0.47726926]), 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: [2.512871356887217, 2.5101067190153117, 2.509288594676036] Fitting Results: (array([2.50702104, 0.72071433]), array([9.78103954e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.9516981341362906, 0.0018959423401134496] Vacancy Formation Energy: [2.507897139106875, 0.0008761130404137486] FIRE Uncertainty: 4.14659530179e-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" 0.9516981341362906 "source-unit" "eV" "source-std-uncert-value" 0.0018959423401134496 } "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" 3.03989996016 "source-unit" "angstrom" } "host-b" { "source-value" 3.03989996016 "source-unit" "angstrom" } "host-c" { "source-value" 3.03989996016 "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" [ "V" ] } } { "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" 2.507897139106875 "source-unit" "eV" "source-std-uncert-value" 0.0008761130404137486 } "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" 3.03989996016 "source-unit" "angstrom" } "host-b" { "source-value" 3.03989996016 "source-unit" "angstrom" } "host-c" { "source-value" 3.03989996016 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" -10.620000122640135 "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" 3.03989996016 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.03989996016 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.03989996016 "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" [ "V" ] } } ] atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000 Using V potential atomic number is: 23.000000000000000