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 EAM_MagneticCubic_DerletNguyenDudarev_2007_V__MO_683890323730_002 bcc [3.0398999601602563] 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 16:03:07 -1318.257535 0.8387 MDMin: 1 16:03:07 -1318.356000 0.6686 MDMin: 2 16:03:07 -1318.546311 0.4309 MDMin: 3 16:03:08 -1318.667301 0.1632 MDMin: 4 16:03:08 -1318.690602 0.2796 MDMin: 5 16:03:08 -1318.695556 0.1284 MDMin: 6 16:03:09 -1318.699408 0.1221 MDMin: 7 16:03:09 -1318.700951 0.0714 MDMin: 8 16:03:10 -1318.702481 0.0922 MDMin: 9 16:03:11 -1318.703573 0.1343 MDMin: 10 16:03:11 -1318.704053 0.0540 MDMin: 11 16:03:11 -1318.704672 0.0494 MDMin: 12 16:03:12 -1318.705454 0.0566 MDMin: 13 16:03:13 -1318.706085 0.1095 MDMin: 14 16:03:14 -1318.706397 0.0441 MDMin: 15 16:03:15 -1318.706726 0.0460 MDMin: 16 16:03:15 -1318.707146 0.0531 MDMin: 17 16:03:17 -1318.707545 0.1033 MDMin: 18 16:03:18 -1318.707732 0.0493 MDMin: 19 16:03:19 -1318.707902 0.0353 MDMin: 20 16:03:20 -1318.708125 0.0370 MDMin: 21 16:03:21 -1318.708382 0.0728 MDMin: 22 16:03:21 -1318.708539 0.0644 MDMin: 23 16:03:23 -1318.708625 0.0204 MDMin: 24 16:03:23 -1318.708739 0.0222 MDMin: 25 16:03:24 -1318.708925 0.0304 MDMin: 26 16:03:25 -1318.709075 0.0627 MDMin: 27 16:03:26 -1318.709154 0.0331 MDMin: 28 16:03:27 -1318.709202 0.0164 MDMin: 29 16:03:28 -1318.709266 0.0174 MDMin: 30 16:03:29 -1318.709358 0.0256 MDMin: 31 16:03:29 -1318.709430 0.0546 MDMin: 32 16:03:30 -1318.709471 0.0143 MDMin: 33 16:03:31 -1318.709498 0.0153 MDMin: 34 16:03:32 -1318.709552 0.0200 MDMin: 35 16:03:33 -1318.709590 0.0385 MDMin: 36 16:03:34 -1318.709624 0.0206 MDMin: 37 16:03:35 -1318.709638 0.0173 MDMin: 38 16:03:36 -1318.709664 0.0141 MDMin: 39 16:03:36 -1318.709685 0.0232 MDMin: 40 16:03:36 -1318.709708 0.0190 MDMin: 41 16:03:37 -1318.709723 0.0165 MDMin: 42 16:03:38 -1318.709735 0.0115 MDMin: 43 16:03:38 -1318.709750 0.0156 MDMin: 44 16:03:39 -1318.709764 0.0143 MDMin: 45 16:03:40 -1318.709777 0.0157 MDMin: 46 16:03:40 -1318.709784 0.0101 MDMin: 47 16:03:41 -1318.709794 0.0113 MDMin: 48 16:03:41 -1318.709799 0.0101 MDMin: 49 16:03:42 -1318.709810 0.0113 MDMin: 50 16:03:43 -1318.709812 0.0096 MDMin: 51 16:03:43 -1318.709822 0.0097 MDMin: 52 16:03:44 -1318.709821 0.0095 MDMin: 53 16:03:45 -1318.709831 0.0095 MDMin: 54 16:03:46 -1318.709829 0.0093 MDMin: 55 16:03:46 -1318.709838 0.0071 MDMin: 56 16:03:47 -1318.709825 0.0106 MDMin: 57 16:03:48 -1318.709839 0.0082 MDMin: 58 16:03:49 -1318.709837 0.0093 MDMin: 59 16:03:50 -1318.709844 0.0076 MDMin: 60 16:03:51 -1318.709834 0.0098 MDMin: 61 16:03:52 -1318.709844 0.0076 MDMin: 62 16:03:53 -1318.709833 0.0097 MDMin: 63 16:03:54 -1318.709842 0.0077 MDMin: 64 16:03:55 -1318.709837 0.0094 MDMin: 65 16:03:56 -1318.709844 0.0077 MDMin: 66 16:03:56 -1318.709831 0.0094 MDMin: 67 16:03:57 -1318.709838 0.0076 MDMin: 68 16:03:57 -1318.709833 0.0094 MDMin: 69 16:03:58 -1318.709840 0.0078 MDMin: 70 16:03:58 -1318.709827 0.0091 MDMin: 71 16:03:59 -1318.709832 0.0077 MDMin: 72 16:04:00 -1318.709832 0.0090 MDMin: 73 16:04:01 -1318.709834 0.0066 MDMin: 74 16:04:02 -1318.709829 0.0086 MDMin: 75 16:04:02 -1318.709832 0.0071 MDMin: 76 16:04:03 -1318.709828 0.0082 MDMin: 77 16:04:04 -1318.709828 0.0073 MDMin: 78 16:04:04 -1318.709827 0.0079 MDMin: 79 16:04:05 -1318.709825 0.0073 MDMin: 80 16:04:07 -1318.709825 0.0078 MDMin: 81 16:04:07 -1318.709823 0.0073 MDMin: 82 16:04:08 -1318.709822 0.0077 MDMin: 83 16:04:10 -1318.709820 0.0073 MDMin: 84 16:04:11 -1318.709820 0.0076 MDMin: 85 16:04:11 -1318.709817 0.0073 MDMin: 86 16:04:12 -1318.709818 0.0076 MDMin: 87 16:04:12 -1318.709814 0.0073 MDMin: 88 16:04:13 -1318.709815 0.0064 MDMin: 89 16:04:14 -1318.709801 0.0091 MDMin: 90 16:04:15 -1318.709804 0.0083 MDMin: 91 16:04:17 -1318.709807 0.0077 MDMin: 92 16:04:18 -1318.709807 0.0069 MDMin: 93 16:04:19 -1318.709803 0.0077 MDMin: 94 16:04:20 -1318.709805 0.0071 MDMin: 95 16:04:22 -1318.709800 0.0074 MDMin: 96 16:04:23 -1318.709802 0.0073 MDMin: 97 16:04:24 -1318.709798 0.0072 MDMin: 98 16:04:24 -1318.709799 0.0073 MDMin: 99 16:04:26 -1318.709795 0.0071 MDMin: 100 16:04:27 -1318.709796 0.0073 MDMin: 101 16:04:28 -1318.709792 0.0071 MDMin: 102 16:04:29 -1318.709793 0.0064 MDMin: 103 16:04:30 -1318.709780 0.0088 MDMin: 104 16:04:30 -1318.709783 0.0080 MDMin: 105 16:04:31 -1318.709784 0.0076 MDMin: 106 16:04:32 -1318.709785 0.0066 MDMin: 107 16:04:33 -1318.709780 0.0075 MDMin: 108 16:04:33 -1318.709782 0.0066 MDMin: 109 16:04:35 -1318.709769 0.0087 MDMin: 110 16:04:36 -1318.709772 0.0079 MDMin: 111 16:04:37 -1318.709773 0.0076 MDMin: 112 16:04:38 -1318.709774 0.0065 MDMin: 113 16:04:39 -1318.709770 0.0075 MDMin: 114 16:04:41 -1318.709771 0.0068 MDMin: 115 16:04:41 -1318.709768 0.0071 MDMin: 116 16:04:42 -1318.709768 0.0071 MDMin: 117 16:04:42 -1318.709766 0.0069 MDMin: 118 16:04:42 -1318.709765 0.0072 MDMin: 119 16:04:43 -1318.709763 0.0068 MDMin: 120 16:04:44 -1318.709762 0.0071 MDMin: 121 16:04:44 -1318.709760 0.0069 MDMin: 122 16:04:44 -1318.709760 0.0071 MDMin: 123 16:04:44 -1318.709757 0.0069 MDMin: 124 16:04:45 -1318.709758 0.0070 MDMin: 125 16:04:45 -1318.709754 0.0070 MDMin: 126 16:04:45 -1318.709755 0.0063 MDMin: 127 16:04:46 -1318.709742 0.0085 MDMin: 128 16:04:47 -1318.709745 0.0077 MDMin: 129 16:04:47 -1318.709744 0.0075 MDMin: 130 16:04:48 -1318.709746 0.0068 MDMin: 131 16:04:48 -1318.709736 0.0082 MDMin: 132 16:04:48 -1318.709738 0.0075 MDMin: 133 16:04:49 -1318.709736 0.0077 MDMin: 134 16:04:50 -1318.709737 0.0069 MDMin: 135 16:04:51 -1318.709729 0.0081 MDMin: 136 16:04:53 -1318.709731 0.0073 MDMin: 137 16:04:55 -1318.709727 0.0077 MDMin: 138 16:04:57 -1318.709729 0.0070 MDMin: 139 16:04:57 -1318.709721 0.0080 MDMin: 140 16:04:57 -1318.709723 0.0072 MDMin: 141 16:04:57 -1318.709718 0.0077 MDMin: 142 16:04:57 -1318.709720 0.0070 MDMin: 143 16:04:58 -1318.709714 0.0079 MDMin: 144 16:04:59 -1318.709716 0.0072 MDMin: 145 16:05:00 -1318.709709 0.0077 MDMin: 146 16:05:00 -1318.709711 0.0070 MDMin: 147 16:05:00 -1318.709706 0.0079 MDMin: 148 16:05:00 -1318.709708 0.0071 MDMin: 149 16:05:00 -1318.709700 0.0077 MDMin: 150 16:05:00 -1318.709702 0.0070 MDMin: 151 16:05:01 -1318.709698 0.0078 MDMin: 152 16:05:02 -1318.709700 0.0071 MDMin: 153 16:05:02 -1318.709691 0.0077 MDMin: 154 16:05:03 -1318.709693 0.0070 MDMin: 155 16:05:04 -1318.709691 0.0078 MDMin: 156 16:05:05 -1318.709693 0.0058 MDMin: 157 16:05:06 -1318.709689 0.0075 MDMin: 158 16:05:07 -1318.709689 0.0063 MDMin: 159 16:05:07 -1318.709687 0.0071 MDMin: 160 16:05:07 -1318.709686 0.0065 MDMin: 161 16:05:08 -1318.709685 0.0069 MDMin: 162 16:05:08 -1318.709682 0.0066 MDMin: 163 16:05:09 -1318.709683 0.0061 MDMin: 164 16:05:11 -1318.709671 0.0083 MDMin: 165 16:05:13 -1318.709674 0.0075 MDMin: 166 16:05:14 -1318.709672 0.0073 MDMin: 167 16:05:15 -1318.709673 0.0066 MDMin: 168 16:05:16 -1318.709664 0.0080 MDMin: 169 16:05:17 -1318.709666 0.0073 MDMin: 170 16:05:18 -1318.709663 0.0075 MDMin: 171 16:05:19 -1318.709664 0.0068 MDMin: 172 16:05:20 -1318.709656 0.0079 MDMin: 173 16:05:22 -1318.709658 0.0072 MDMin: 174 16:05:23 -1318.709654 0.0075 MDMin: 175 16:05:24 -1318.709655 0.0068 MDMin: 176 16:05:25 -1318.709648 0.0078 MDMin: 177 16:05:26 -1318.709651 0.0071 MDMin: 178 16:05:27 -1318.709645 0.0076 MDMin: 179 16:05:27 -1318.709646 0.0068 MDMin: 180 16:05:28 -1318.709641 0.0078 MDMin: 181 16:05:29 -1318.709643 0.0070 MDMin: 182 16:05:31 -1318.709635 0.0076 MDMin: 183 16:05:32 -1318.709637 0.0069 MDMin: 184 16:05:33 -1318.709633 0.0077 MDMin: 185 16:05:34 -1318.709635 0.0070 MDMin: 186 16:05:34 -1318.709626 0.0076 MDMin: 187 16:05:34 -1318.709628 0.0069 MDMin: 188 16:05:36 -1318.709625 0.0077 MDMin: 189 16:05:37 -1318.709627 0.0070 MDMin: 190 16:05:38 -1318.709617 0.0076 MDMin: 191 16:05:39 -1318.709619 0.0069 MDMin: 192 16:05:41 -1318.709617 0.0077 MDMin: 193 16:05:42 -1318.709618 0.0057 MDMin: 194 16:05:44 -1318.709615 0.0074 MDMin: 195 16:05:45 -1318.709615 0.0062 MDMin: 196 16:05:46 -1318.709614 0.0070 MDMin: 197 16:05:48 -1318.709612 0.0064 MDMin: 198 16:05:49 -1318.709612 0.0068 MDMin: 199 16:05:50 -1318.709609 0.0065 MDMin: 200 16:05:51 -1318.709609 0.0059 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1318.707520 Iterations: 15 Function evaluations: 30 Formation Energy: 2.512875503513442 Migration Energy: 0.9696200699370365 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:05:54 -2284.686045 0.8374 MDMin: 1 16:05:55 -2284.784125 0.6678 MDMin: 2 16:05:56 -2284.973903 0.4311 MDMin: 3 16:05:58 -2285.095440 0.1625 MDMin: 4 16:05:59 -2285.119965 0.2738 MDMin: 5 16:06:00 -2285.125226 0.1212 MDMin: 6 16:06:01 -2285.129231 0.1150 MDMin: 7 16:06:03 -2285.130900 0.0700 MDMin: 8 16:06:05 -2285.132559 0.0768 MDMin: 9 16:06:06 -2285.133803 0.1340 MDMin: 10 16:06:07 -2285.134331 0.0673 MDMin: 11 16:06:08 -2285.134924 0.0518 MDMin: 12 16:06:10 -2285.135626 0.0526 MDMin: 13 16:06:11 -2285.136380 0.0994 MDMin: 14 16:06:12 -2285.136750 0.0578 MDMin: 15 16:06:13 -2285.137061 0.0429 MDMin: 16 16:06:14 -2285.137456 0.0395 MDMin: 17 16:06:15 -2285.137954 0.0823 MDMin: 18 16:06:16 -2285.138293 0.0857 MDMin: 19 16:06:17 -2285.138445 0.0281 MDMin: 20 16:06:18 -2285.138680 0.0287 MDMin: 21 16:06:20 -2285.139025 0.0427 MDMin: 22 16:06:22 -2285.139354 0.0868 MDMin: 23 16:06:24 -2285.139507 0.0678 MDMin: 24 16:06:26 -2285.139571 0.0200 MDMin: 25 16:06:27 -2285.139707 0.0204 MDMin: 26 16:06:28 -2285.139905 0.0196 MDMin: 27 16:06:29 -2285.140114 0.0326 MDMin: 28 16:06:30 -2285.140272 0.1058 MDMin: 29 16:06:32 -2285.140338 0.0271 MDMin: 30 16:06:34 -2285.140421 0.0321 MDMin: 31 16:06:34 -2285.140504 0.0462 MDMin: 32 16:06:35 -2285.140543 0.0215 MDMin: 33 16:06:36 -2285.140598 0.0204 MDMin: 34 16:06:37 -2285.140647 0.0235 MDMin: 35 16:06:38 -2285.140708 0.0268 MDMin: 36 16:06:38 -2285.140739 0.0183 MDMin: 37 16:06:42 -2285.140771 0.0179 MDMin: 38 16:06:43 -2285.140799 0.0142 MDMin: 39 16:06:44 -2285.140840 0.0267 MDMin: 40 16:06:45 -2285.140868 0.0222 MDMin: 41 16:06:46 -2285.140894 0.0179 MDMin: 42 16:06:46 -2285.140913 0.0134 MDMin: 43 16:06:47 -2285.140943 0.0206 MDMin: 44 16:06:49 -2285.140967 0.0210 MDMin: 45 16:06:51 -2285.140989 0.0185 MDMin: 46 16:06:52 -2285.141002 0.0130 MDMin: 47 16:06:53 -2285.141022 0.0154 MDMin: 48 16:06:54 -2285.141039 0.0177 MDMin: 49 16:06:55 -2285.141057 0.0181 MDMin: 50 16:06:56 -2285.141069 0.0128 MDMin: 51 16:06:57 -2285.141080 0.0123 MDMin: 52 16:06:58 -2285.141093 0.0138 MDMin: 53 16:06:59 -2285.141105 0.0153 MDMin: 54 16:07:00 -2285.141117 0.0129 MDMin: 55 16:07:02 -2285.141123 0.0108 MDMin: 56 16:07:02 -2285.141133 0.0109 MDMin: 57 16:07:04 -2285.141140 0.0118 MDMin: 58 16:07:06 -2285.141150 0.0117 MDMin: 59 16:07:08 -2285.141154 0.0100 MDMin: 60 16:07:09 -2285.141163 0.0093 MDMin: 61 16:07:10 -2285.141164 0.0092 MDMin: 62 16:07:13 -2285.141174 0.0094 MDMin: 63 16:07:14 -2285.141174 0.0088 MDMin: 64 16:07:15 -2285.141183 0.0086 MDMin: 65 16:07:16 -2285.141181 0.0085 MDMin: 66 16:07:16 -2285.141190 0.0085 MDMin: 67 16:07:17 -2285.141186 0.0084 MDMin: 68 16:07:18 -2285.141195 0.0068 MDMin: 69 16:07:19 -2285.141184 0.0101 MDMin: 70 16:07:21 -2285.141196 0.0085 MDMin: 71 16:07:21 -2285.141192 0.0090 MDMin: 72 16:07:23 -2285.141199 0.0066 MDMin: 73 16:07:24 -2285.141189 0.0091 MDMin: 74 16:07:25 -2285.141199 0.0067 MDMin: 75 16:07:26 -2285.141189 0.0088 MDMin: 76 16:07:27 -2285.141197 0.0068 MDMin: 77 16:07:27 -2285.141192 0.0087 MDMin: 78 16:07:28 -2285.141198 0.0072 MDMin: 79 16:07:29 -2285.141193 0.0082 MDMin: 80 16:07:29 -2285.141196 0.0075 MDMin: 81 16:07:30 -2285.141192 0.0081 MDMin: 82 16:07:30 -2285.141194 0.0076 MDMin: 83 16:07:31 -2285.141191 0.0079 MDMin: 84 16:07:31 -2285.141192 0.0075 MDMin: 85 16:07:32 -2285.141190 0.0078 MDMin: 86 16:07:32 -2285.141190 0.0075 MDMin: 87 16:07:33 -2285.141188 0.0076 MDMin: 88 16:07:34 -2285.141187 0.0074 MDMin: 89 16:07:34 -2285.141186 0.0075 MDMin: 90 16:07:34 -2285.141184 0.0073 MDMin: 91 16:07:35 -2285.141184 0.0074 MDMin: 92 16:07:36 -2285.141181 0.0073 MDMin: 93 16:07:38 -2285.141181 0.0074 MDMin: 94 16:07:39 -2285.141178 0.0072 MDMin: 95 16:07:40 -2285.141178 0.0073 MDMin: 96 16:07:41 -2285.141175 0.0072 MDMin: 97 16:07:42 -2285.141176 0.0072 MDMin: 98 16:07:43 -2285.141171 0.0071 MDMin: 99 16:07:43 -2285.141173 0.0072 MDMin: 100 16:07:44 -2285.141167 0.0071 MDMin: 101 16:07:44 -2285.141169 0.0058 MDMin: 102 16:07:45 -2285.141153 0.0088 MDMin: 103 16:07:46 -2285.141159 0.0072 MDMin: 104 16:07:47 -2285.141154 0.0080 MDMin: 105 16:07:48 -2285.141157 0.0069 MDMin: 106 16:07:49 -2285.141150 0.0080 MDMin: 107 16:07:51 -2285.141152 0.0070 MDMin: 108 16:07:52 -2285.141146 0.0078 MDMin: 109 16:07:54 -2285.141148 0.0068 MDMin: 110 16:07:54 -2285.141142 0.0079 MDMin: 111 16:07:55 -2285.141145 0.0070 MDMin: 112 16:07:55 -2285.141138 0.0077 MDMin: 113 16:07:55 -2285.141140 0.0068 MDMin: 114 16:07:56 -2285.141135 0.0077 MDMin: 115 16:07:57 -2285.141137 0.0069 MDMin: 116 16:07:57 -2285.141130 0.0075 MDMin: 117 16:07:58 -2285.141131 0.0068 MDMin: 118 16:07:59 -2285.141128 0.0076 MDMin: 119 16:08:00 -2285.141130 0.0069 MDMin: 120 16:08:00 -2285.141121 0.0075 MDMin: 121 16:08:01 -2285.141123 0.0068 MDMin: 122 16:08:01 -2285.141121 0.0076 MDMin: 123 16:08:01 -2285.141122 0.0056 MDMin: 124 16:08:02 -2285.141117 0.0075 MDMin: 125 16:08:02 -2285.141119 0.0060 MDMin: 126 16:08:04 -2285.141115 0.0070 MDMin: 127 16:08:04 -2285.141115 0.0063 MDMin: 128 16:08:05 -2285.141113 0.0068 MDMin: 129 16:08:07 -2285.141111 0.0065 MDMin: 130 16:08:07 -2285.141110 0.0067 MDMin: 131 16:08:07 -2285.141107 0.0065 MDMin: 132 16:08:08 -2285.141107 0.0066 MDMin: 133 16:08:09 -2285.141104 0.0065 MDMin: 134 16:08:09 -2285.141104 0.0066 MDMin: 135 16:08:10 -2285.141101 0.0065 MDMin: 136 16:08:11 -2285.141101 0.0066 MDMin: 137 16:08:11 -2285.141097 0.0065 MDMin: 138 16:08:11 -2285.141098 0.0057 MDMin: 139 16:08:11 -2285.141085 0.0081 MDMin: 140 16:08:12 -2285.141088 0.0073 MDMin: 141 16:08:13 -2285.141088 0.0070 MDMin: 142 16:08:15 -2285.141089 0.0060 MDMin: 143 16:08:16 -2285.141084 0.0069 MDMin: 144 16:08:17 -2285.141085 0.0060 MDMin: 145 16:08:18 -2285.141073 0.0080 MDMin: 146 16:08:19 -2285.141075 0.0072 MDMin: 147 16:08:20 -2285.141075 0.0070 MDMin: 148 16:08:21 -2285.141076 0.0059 MDMin: 149 16:08:22 -2285.141072 0.0069 MDMin: 150 16:08:23 -2285.141073 0.0062 MDMin: 151 16:08:24 -2285.141070 0.0065 MDMin: 152 16:08:25 -2285.141070 0.0064 MDMin: 153 16:08:25 -2285.141067 0.0063 MDMin: 154 16:08:27 -2285.141066 0.0065 MDMin: 155 16:08:27 -2285.141065 0.0063 MDMin: 156 16:08:28 -2285.141064 0.0065 MDMin: 157 16:08:29 -2285.141061 0.0063 MDMin: 158 16:08:30 -2285.141061 0.0064 MDMin: 159 16:08:31 -2285.141058 0.0064 MDMin: 160 16:08:32 -2285.141058 0.0064 MDMin: 161 16:08:33 -2285.141055 0.0064 MDMin: 162 16:08:34 -2285.141056 0.0057 MDMin: 163 16:08:35 -2285.141044 0.0079 MDMin: 164 16:08:36 -2285.141046 0.0071 MDMin: 165 16:08:37 -2285.141045 0.0069 MDMin: 166 16:08:37 -2285.141047 0.0062 MDMin: 167 16:08:38 -2285.141037 0.0076 MDMin: 168 16:08:39 -2285.141038 0.0068 MDMin: 169 16:08:40 -2285.141036 0.0071 MDMin: 170 16:08:41 -2285.141038 0.0064 MDMin: 171 16:08:41 -2285.141029 0.0075 MDMin: 172 16:08:42 -2285.141031 0.0067 MDMin: 173 16:08:43 -2285.141027 0.0071 MDMin: 174 16:08:43 -2285.141029 0.0064 MDMin: 175 16:08:44 -2285.141021 0.0074 MDMin: 176 16:08:45 -2285.141023 0.0067 MDMin: 177 16:08:45 -2285.141019 0.0072 MDMin: 178 16:08:46 -2285.141020 0.0064 MDMin: 179 16:08:48 -2285.141013 0.0073 MDMin: 180 16:08:49 -2285.141015 0.0066 MDMin: 181 16:08:49 -2285.141010 0.0072 MDMin: 182 16:08:51 -2285.141011 0.0065 MDMin: 183 16:08:52 -2285.141006 0.0073 MDMin: 184 16:08:52 -2285.141007 0.0066 MDMin: 185 16:08:53 -2285.141001 0.0072 MDMin: 186 16:08:53 -2285.141002 0.0065 MDMin: 187 16:08:54 -2285.140998 0.0073 MDMin: 188 16:08:54 -2285.141000 0.0065 MDMin: 189 16:08:55 -2285.140992 0.0072 MDMin: 190 16:08:56 -2285.140993 0.0064 MDMin: 191 16:08:56 -2285.140990 0.0072 MDMin: 192 16:08:57 -2285.140992 0.0065 MDMin: 193 16:08:58 -2285.140983 0.0072 MDMin: 194 16:09:00 -2285.140985 0.0064 MDMin: 195 16:09:00 -2285.140982 0.0072 MDMin: 196 16:09:01 -2285.140984 0.0053 MDMin: 197 16:09:02 -2285.140980 0.0069 MDMin: 198 16:09:04 -2285.140980 0.0058 MDMin: 199 16:09:05 -2285.140979 0.0065 MDMin: 200 16:09:06 -2285.140977 0.0060 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2285.139291 Iterations: 15 Function evaluations: 30 Formation Energy: 2.510108289432992 Migration Energy: 0.9606271273196398 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:09:08 -3633.427787 0.8381 MDMin: 1 16:09:08 -3633.525910 0.6686 MDMin: 2 16:09:09 -3633.715968 0.4317 MDMin: 3 16:09:10 -3633.837656 0.1626 MDMin: 4 16:09:11 -3633.863124 0.2723 MDMin: 5 16:09:11 -3633.868594 0.1083 MDMin: 6 16:09:12 -3633.872580 0.0951 MDMin: 7 16:09:13 -3633.874347 0.0701 MDMin: 8 16:09:14 -3633.875990 0.0619 MDMin: 9 16:09:15 -3633.877371 0.0788 MDMin: 10 16:09:17 -3633.878154 0.0861 MDMin: 11 16:09:17 -3633.878676 0.0521 MDMin: 12 16:09:18 -3633.879233 0.0488 MDMin: 13 16:09:20 -3633.879847 0.0667 MDMin: 14 16:09:21 -3633.880373 0.0647 MDMin: 15 16:09:23 -3633.880681 0.0583 MDMin: 16 16:09:24 -3633.881039 0.0415 MDMin: 17 16:09:25 -3633.881413 0.0680 MDMin: 18 16:09:26 -3633.881787 0.0646 MDMin: 19 16:09:27 -3633.881980 0.0602 MDMin: 20 16:09:28 -3633.882200 0.0344 MDMin: 21 16:09:29 -3633.882433 0.0538 MDMin: 22 16:09:30 -3633.882693 0.0593 MDMin: 23 16:09:33 -3633.882857 0.0661 MDMin: 24 16:09:34 -3633.882980 0.0288 MDMin: 25 16:09:36 -3633.883132 0.0385 MDMin: 26 16:09:37 -3633.883313 0.0461 MDMin: 27 16:09:40 -3633.883460 0.0708 MDMin: 28 16:09:40 -3633.883543 0.0259 MDMin: 29 16:09:40 -3633.883637 0.0268 MDMin: 30 16:09:42 -3633.883763 0.0325 MDMin: 31 16:09:43 -3633.883883 0.0542 MDMin: 32 16:09:43 -3633.883956 0.0293 MDMin: 33 16:09:44 -3633.884012 0.0216 MDMin: 34 16:09:45 -3633.884090 0.0190 MDMin: 35 16:09:46 -3633.884178 0.0449 MDMin: 36 16:09:47 -3633.884248 0.0453 MDMin: 37 16:09:48 -3633.884289 0.0230 MDMin: 38 16:09:48 -3633.884335 0.0163 MDMin: 39 16:09:48 -3633.884401 0.0357 MDMin: 40 16:09:49 -3633.884459 0.0473 MDMin: 41 16:09:50 -3633.884498 0.0286 MDMin: 42 16:09:50 -3633.884523 0.0140 MDMin: 43 16:09:51 -3633.884571 0.0242 MDMin: 44 16:09:52 -3633.884611 0.0325 MDMin: 45 16:09:53 -3633.884652 0.0353 MDMin: 46 16:09:54 -3633.884668 0.0152 MDMin: 47 16:09:54 -3633.884701 0.0180 MDMin: 48 16:09:55 -3633.884728 0.0202 MDMin: 49 16:09:56 -3633.884764 0.0308 MDMin: 50 16:09:57 -3633.884783 0.0172 MDMin: 51 16:09:59 -3633.884804 0.0153 MDMin: 52 16:10:01 -3633.884824 0.0140 MDMin: 53 16:10:02 -3633.884850 0.0224 MDMin: 54 16:10:03 -3633.884872 0.0191 MDMin: 55 16:10:04 -3633.884888 0.0148 MDMin: 56 16:10:04 -3633.884903 0.0109 MDMin: 57 16:10:05 -3633.884921 0.0150 MDMin: 58 16:10:05 -3633.884940 0.0151 MDMin: 59 16:10:06 -3633.884955 0.0140 MDMin: 60 16:10:06 -3633.884968 0.0100 MDMin: 61 16:10:07 -3633.884978 0.0090 MDMin: 62 16:10:07 -3633.884994 0.0092 MDMin: 63 16:10:07 -3633.885004 0.0088 MDMin: 64 16:10:07 -3633.885017 0.0085 MDMin: 65 16:10:07 -3633.885021 0.0084 MDMin: 66 16:10:08 -3633.885033 0.0085 MDMin: 67 16:10:09 -3633.885037 0.0105 MDMin: 68 16:10:09 -3633.885049 0.0103 MDMin: 69 16:10:11 -3633.885050 0.0099 MDMin: 70 16:10:11 -3633.885062 0.0094 MDMin: 71 16:10:13 -3633.885062 0.0098 MDMin: 72 16:10:14 -3633.885074 0.0100 MDMin: 73 16:10:16 -3633.885068 0.0131 MDMin: 74 16:10:16 -3633.885081 0.0105 MDMin: 75 16:10:17 -3633.885080 0.0103 MDMin: 76 16:10:19 -3633.885089 0.0088 MDMin: 77 16:10:20 -3633.885087 0.0081 MDMin: 78 16:10:21 -3633.885095 0.0080 MDMin: 79 16:10:21 -3633.885093 0.0081 MDMin: 80 16:10:22 -3633.885102 0.0076 MDMin: 81 16:10:23 -3633.885093 0.0111 MDMin: 82 16:10:23 -3633.885104 0.0089 MDMin: 83 16:10:25 -3633.885102 0.0091 MDMin: 84 16:10:26 -3633.885108 0.0073 MDMin: 85 16:10:27 -3633.885104 0.0078 MDMin: 86 16:10:28 -3633.885110 0.0078 MDMin: 87 16:10:29 -3633.885106 0.0079 MDMin: 88 16:10:30 -3633.885113 0.0078 MDMin: 89 16:10:30 -3633.885108 0.0077 MDMin: 90 16:10:31 -3633.885115 0.0054 MDMin: 91 16:10:31 -3633.885102 0.0090 MDMin: 92 16:10:32 -3633.885112 0.0073 MDMin: 93 16:10:32 -3633.885107 0.0085 MDMin: 94 16:10:34 -3633.885113 0.0062 MDMin: 95 16:10:36 -3633.885103 0.0083 MDMin: 96 16:10:36 -3633.885111 0.0059 MDMin: 97 16:10:38 -3633.885098 0.0084 MDMin: 98 16:10:39 -3633.885105 0.0063 MDMin: 99 16:10:40 -3633.885102 0.0080 MDMin: 100 16:10:40 -3633.885105 0.0066 MDMin: 101 16:10:41 -3633.885102 0.0076 MDMin: 102 16:10:42 -3633.885102 0.0070 MDMin: 103 16:10:44 -3633.885100 0.0075 MDMin: 104 16:10:44 -3633.885100 0.0071 MDMin: 105 16:10:46 -3633.885098 0.0074 MDMin: 106 16:10:46 -3633.885097 0.0070 MDMin: 107 16:10:48 -3633.885096 0.0073 MDMin: 108 16:10:49 -3633.885094 0.0070 MDMin: 109 16:10:50 -3633.885094 0.0072 MDMin: 110 16:10:51 -3633.885091 0.0070 MDMin: 111 16:10:51 -3633.885092 0.0071 MDMin: 112 16:10:53 -3633.885088 0.0069 MDMin: 113 16:10:53 -3633.885089 0.0070 MDMin: 114 16:10:56 -3633.885085 0.0069 MDMin: 115 16:10:57 -3633.885086 0.0070 MDMin: 116 16:10:58 -3633.885081 0.0068 MDMin: 117 16:10:59 -3633.885083 0.0069 MDMin: 118 16:11:00 -3633.885078 0.0068 MDMin: 119 16:11:01 -3633.885080 0.0053 MDMin: 120 16:11:02 -3633.885064 0.0085 MDMin: 121 16:11:03 -3633.885071 0.0065 MDMin: 122 16:11:04 -3633.885063 0.0079 MDMin: 123 16:11:05 -3633.885067 0.0063 MDMin: 124 16:11:06 -3633.885058 0.0080 MDMin: 125 16:11:07 -3633.885062 0.0065 MDMin: 126 16:11:08 -3633.885054 0.0077 MDMin: 127 16:11:09 -3633.885057 0.0063 MDMin: 128 16:11:09 -3633.885051 0.0078 MDMin: 129 16:11:10 -3633.885054 0.0065 MDMin: 130 16:11:10 -3633.885045 0.0076 MDMin: 131 16:11:10 -3633.885048 0.0064 MDMin: 132 16:11:11 -3633.885043 0.0076 MDMin: 133 16:11:12 -3633.885046 0.0065 MDMin: 134 16:11:12 -3633.885037 0.0074 MDMin: 135 16:11:13 -3633.885039 0.0064 MDMin: 136 16:11:14 -3633.885036 0.0074 MDMin: 137 16:11:15 -3633.885038 0.0054 MDMin: 138 16:11:16 -3633.885032 0.0073 MDMin: 139 16:11:17 -3633.885034 0.0058 MDMin: 140 16:11:17 -3633.885030 0.0068 MDMin: 141 16:11:18 -3633.885031 0.0061 MDMin: 142 16:11:19 -3633.885027 0.0066 MDMin: 143 16:11:19 -3633.885027 0.0061 MDMin: 144 16:11:21 -3633.885024 0.0065 MDMin: 145 16:11:22 -3633.885023 0.0062 MDMin: 146 16:11:22 -3633.885021 0.0065 MDMin: 147 16:11:23 -3633.885020 0.0062 MDMin: 148 16:11:23 -3633.885018 0.0064 MDMin: 149 16:11:23 -3633.885017 0.0062 MDMin: 150 16:11:24 -3633.885015 0.0064 MDMin: 151 16:11:24 -3633.885013 0.0062 MDMin: 152 16:11:25 -3633.885012 0.0064 MDMin: 153 16:11:26 -3633.885010 0.0062 MDMin: 154 16:11:27 -3633.885010 0.0063 MDMin: 155 16:11:28 -3633.885006 0.0062 MDMin: 156 16:11:29 -3633.885007 0.0063 MDMin: 157 16:11:29 -3633.885003 0.0062 MDMin: 158 16:11:30 -3633.885004 0.0063 MDMin: 159 16:11:31 -3633.885000 0.0062 MDMin: 160 16:11:32 -3633.885001 0.0054 MDMin: 161 16:11:33 -3633.884988 0.0078 MDMin: 162 16:11:34 -3633.884991 0.0070 MDMin: 163 16:11:35 -3633.884991 0.0066 MDMin: 164 16:11:36 -3633.884992 0.0057 MDMin: 165 16:11:36 -3633.884987 0.0066 MDMin: 166 16:11:37 -3633.884989 0.0057 MDMin: 167 16:11:37 -3633.884977 0.0077 MDMin: 168 16:11:38 -3633.884979 0.0069 MDMin: 169 16:11:39 -3633.884980 0.0066 MDMin: 170 16:11:40 -3633.884980 0.0056 MDMin: 171 16:11:41 -3633.884976 0.0066 MDMin: 172 16:11:42 -3633.884977 0.0059 MDMin: 173 16:11:43 -3633.884974 0.0063 MDMin: 174 16:11:44 -3633.884974 0.0061 MDMin: 175 16:11:45 -3633.884971 0.0061 MDMin: 176 16:11:46 -3633.884971 0.0062 MDMin: 177 16:11:47 -3633.884968 0.0061 MDMin: 178 16:11:48 -3633.884968 0.0062 MDMin: 179 16:11:48 -3633.884965 0.0061 MDMin: 180 16:11:49 -3633.884965 0.0061 MDMin: 181 16:11:51 -3633.884962 0.0061 MDMin: 182 16:11:52 -3633.884963 0.0061 MDMin: 183 16:11:52 -3633.884959 0.0061 MDMin: 184 16:11:53 -3633.884960 0.0053 MDMin: 185 16:11:54 -3633.884949 0.0076 MDMin: 186 16:11:55 -3633.884951 0.0069 MDMin: 187 16:11:56 -3633.884951 0.0066 MDMin: 188 16:11:57 -3633.884952 0.0056 MDMin: 189 16:12:00 -3633.884947 0.0065 MDMin: 190 16:12:00 -3633.884949 0.0056 MDMin: 191 16:12:01 -3633.884938 0.0075 MDMin: 192 16:12:01 -3633.884940 0.0068 MDMin: 193 16:12:03 -3633.884940 0.0066 MDMin: 194 16:12:04 -3633.884940 0.0055 MDMin: 195 16:12:05 -3633.884937 0.0065 MDMin: 196 16:12:05 -3633.884938 0.0058 MDMin: 197 16:12:07 -3633.884935 0.0062 MDMin: 198 16:12:07 -3633.884935 0.0060 MDMin: 199 16:12:08 -3633.884932 0.0060 MDMin: 200 16:12:08 -3633.884932 0.0061 [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: 2.5092909950240028 Migration Energy: 0.9573118478538163 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9696200699370365, 2.512875503513442] [6, 0.9606271273196398, 2.510108289432992] [7, 0.9573118478538163, 2.5092909950240028] [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: [0.9696200699370365, 0.9606271273196398] Fitting Results: (array([0.94827418, 2.66823572]), 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: [0.9606271273196398, 0.9573118478538163] Fitting Results: (array([0.95167326, 1.93403484]), 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: [0.9696200699370365, 0.9606271273196398, 0.9573118478538163] Fitting Results: (array([0.94979798, 2.45512364]), array([4.48132604e-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: [2.512875503513442, 2.510108289432992] Fitting Results: (array([2.50630717, 0.82104154]), 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: [2.510108289432992, 2.5092909950240028] Fitting Results: (array([2.50790095, 0.4767851 ]), 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: [2.512875503513442, 2.510108289432992, 2.5092909950240028] Fitting Results: (array([2.50702166, 0.72111629]), array([9.8523738e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.9516732623056442, 0.0018752796644803116] Vacancy Formation Energy: [2.5079009509898174, 0.0008792921852474045] 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" 0.9516732623056442 "source-unit" "eV" "source-std-uncert-value" 0.0018752796644803116 } "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" 3.0398999601602563 "source-unit" "angstrom" } "host-b" { "source-value" 3.0398999601602563 "source-unit" "angstrom" } "host-c" { "source-value" 3.0398999601602563 "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" 2.5079009509898174 "source-unit" "eV" "source-std-uncert-value" 0.0008792921852474045 } "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" 3.0398999601602563 "source-unit" "angstrom" } "host-b" { "source-value" 3.0398999601602563 "source-unit" "angstrom" } "host-c" { "source-value" 3.0398999601602563 "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" -10.620000122640107 "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" 3.0398999601602563 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0398999601602563 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.0398999601602563 "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" ] } } ] Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23