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: Pb EAM_Dynamo_Hoyt_Garvin_PbCu__MO_119135752160_004 fcc [4.91013044715] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:57:04 -516.685278 0.8374 MDMin: 1 22:57:04 -516.739712 0.7622 MDMin: 2 22:57:05 -516.866135 0.5644 MDMin: 3 22:57:05 -516.986496 0.3102 MDMin: 4 22:57:05 -517.051871 0.0828 MDMin: 5 22:57:05 -517.079150 0.0517 MDMin: 6 22:57:05 -517.092001 0.0377 MDMin: 7 22:57:05 -517.097865 0.0516 MDMin: 8 22:57:05 -517.099405 0.0234 MDMin: 9 22:57:05 -517.100219 0.0218 MDMin: 10 22:57:06 -517.101060 0.0193 MDMin: 11 22:57:06 -517.101909 0.0167 MDMin: 12 22:57:06 -517.102734 0.0139 MDMin: 13 22:57:06 -517.103509 0.0113 MDMin: 14 22:57:06 -517.104207 0.0088 MDMin: 15 22:57:06 -517.104788 0.0155 MDMin: 16 22:57:07 -517.105124 0.0225 MDMin: 17 22:57:07 -517.105220 0.0062 MDMin: 18 22:57:07 -517.105347 0.0057 MDMin: 19 22:57:07 -517.105488 0.0054 MDMin: 20 22:57:07 -517.105640 0.0050 MDMin: 21 22:57:07 -517.105799 0.0046 MDMin: 22 22:57:08 -517.105961 0.0042 MDMin: 23 22:57:08 -517.106124 0.0037 MDMin: 24 22:57:08 -517.106282 0.0033 MDMin: 25 22:57:08 -517.106434 0.0029 MDMin: 26 22:57:08 -517.106575 0.0049 MDMin: 27 22:57:08 -517.106689 0.0132 MDMin: 28 22:57:08 -517.106723 0.0065 MDMin: 29 22:57:08 -517.106738 0.0024 MDMin: 30 22:57:09 -517.106758 0.0022 MDMin: 31 22:57:09 -517.106781 0.0021 MDMin: 32 22:57:09 -517.106806 0.0020 MDMin: 33 22:57:09 -517.106834 0.0020 MDMin: 34 22:57:09 -517.106864 0.0019 MDMin: 35 22:57:09 -517.106894 0.0018 MDMin: 36 22:57:09 -517.106925 0.0017 MDMin: 37 22:57:10 -517.106956 0.0016 MDMin: 38 22:57:10 -517.106985 0.0015 MDMin: 39 22:57:10 -517.107013 0.0017 MDMin: 40 22:57:10 -517.107039 0.0018 MDMin: 41 22:57:10 -517.107062 0.0019 MDMin: 42 22:57:10 -517.107081 0.0045 MDMin: 43 22:57:10 -517.107088 0.0074 MDMin: 44 22:57:10 -517.107088 0.0067 MDMin: 45 22:57:11 -517.107088 0.0048 MDMin: 46 22:57:11 -517.107089 0.0023 MDMin: 47 22:57:11 -517.107091 0.0022 MDMin: 48 22:57:11 -517.107093 0.0023 MDMin: 49 22:57:11 -517.107096 0.0023 MDMin: 50 22:57:11 -517.107098 0.0023 MDMin: 51 22:57:11 -517.107101 0.0024 MDMin: 52 22:57:12 -517.107103 0.0024 MDMin: 53 22:57:12 -517.107106 0.0025 MDMin: 54 22:57:12 -517.107108 0.0025 MDMin: 55 22:57:12 -517.107110 0.0025 MDMin: 56 22:57:12 -517.107112 0.0026 MDMin: 57 22:57:12 -517.107114 0.0026 MDMin: 58 22:57:13 -517.107115 0.0026 MDMin: 59 22:57:13 -517.107116 0.0026 MDMin: 60 22:57:13 -517.107116 0.0026 MDMin: 61 22:57:13 -517.107117 0.0026 MDMin: 62 22:57:13 -517.107117 0.0026 MDMin: 63 22:57:13 -517.107117 0.0026 MDMin: 64 22:57:14 -517.107117 0.0026 MDMin: 65 22:57:14 -517.107117 0.0026 MDMin: 66 22:57:14 -517.107116 0.0025 MDMin: 67 22:57:14 -517.107116 0.0025 MDMin: 68 22:57:14 -517.107116 0.0025 MDMin: 69 22:57:15 -517.107116 0.0025 MDMin: 70 22:57:15 -517.107116 0.0025 MDMin: 71 22:57:15 -517.107116 0.0024 MDMin: 72 22:57:15 -517.107116 0.0024 MDMin: 73 22:57:15 -517.107115 0.0024 MDMin: 74 22:57:15 -517.107115 0.0023 MDMin: 75 22:57:16 -517.107115 0.0023 MDMin: 76 22:57:16 -517.107114 0.0022 MDMin: 77 22:57:16 -517.107114 0.0022 MDMin: 78 22:57:16 -517.107113 0.0021 MDMin: 79 22:57:16 -517.107113 0.0021 MDMin: 80 22:57:16 -517.107112 0.0020 MDMin: 81 22:57:17 -517.107112 0.0020 MDMin: 82 22:57:17 -517.107112 0.0024 MDMin: 83 22:57:17 -517.107111 0.0019 MDMin: 84 22:57:17 -517.107111 0.0019 MDMin: 85 22:57:17 -517.107111 0.0019 MDMin: 86 22:57:17 -517.107111 0.0019 MDMin: 87 22:57:18 -517.107111 0.0019 MDMin: 88 22:57:18 -517.107111 0.0019 MDMin: 89 22:57:18 -517.107111 0.0018 MDMin: 90 22:57:18 -517.107111 0.0018 MDMin: 91 22:57:18 -517.107111 0.0018 MDMin: 92 22:57:18 -517.107111 0.0018 MDMin: 93 22:57:18 -517.107111 0.0018 MDMin: 94 22:57:19 -517.107111 0.0019 MDMin: 95 22:57:19 -517.107111 0.0033 MDMin: 96 22:57:19 -517.107111 0.0017 MDMin: 97 22:57:19 -517.107111 0.0017 MDMin: 98 22:57:19 -517.107111 0.0017 MDMin: 99 22:57:19 -517.107111 0.0017 MDMin: 100 22:57:20 -517.107111 0.0017 MDMin: 101 22:57:20 -517.107111 0.0017 MDMin: 102 22:57:20 -517.107111 0.0017 MDMin: 103 22:57:20 -517.107111 0.0017 MDMin: 104 22:57:20 -517.107111 0.0017 MDMin: 105 22:57:21 -517.107111 0.0017 MDMin: 106 22:57:21 -517.107111 0.0016 MDMin: 107 22:57:21 -517.107111 0.0016 MDMin: 108 22:57:21 -517.107111 0.0024 MDMin: 109 22:57:21 -517.107111 0.0025 MDMin: 110 22:57:21 -517.107111 0.0016 MDMin: 111 22:57:21 -517.107111 0.0016 MDMin: 112 22:57:22 -517.107112 0.0016 MDMin: 113 22:57:22 -517.107112 0.0016 MDMin: 114 22:57:22 -517.107112 0.0016 MDMin: 115 22:57:22 -517.107112 0.0016 MDMin: 116 22:57:22 -517.107112 0.0016 MDMin: 117 22:57:22 -517.107112 0.0016 MDMin: 118 22:57:23 -517.107112 0.0016 MDMin: 119 22:57:23 -517.107113 0.0016 MDMin: 120 22:57:23 -517.107113 0.0016 MDMin: 121 22:57:23 -517.107113 0.0016 MDMin: 122 22:57:23 -517.107113 0.0015 MDMin: 123 22:57:23 -517.107114 0.0015 MDMin: 124 22:57:23 -517.107114 0.0016 MDMin: 125 22:57:23 -517.107114 0.0040 MDMin: 126 22:57:23 -517.107115 0.0015 MDMin: 127 22:57:23 -517.107115 0.0015 MDMin: 128 22:57:24 -517.107115 0.0015 MDMin: 129 22:57:24 -517.107115 0.0015 MDMin: 130 22:57:24 -517.107115 0.0015 MDMin: 131 22:57:24 -517.107115 0.0015 MDMin: 132 22:57:24 -517.107115 0.0015 MDMin: 133 22:57:25 -517.107116 0.0015 MDMin: 134 22:57:25 -517.107116 0.0015 MDMin: 135 22:57:25 -517.107116 0.0015 MDMin: 136 22:57:25 -517.107116 0.0015 MDMin: 137 22:57:25 -517.107117 0.0014 MDMin: 138 22:57:25 -517.107117 0.0014 MDMin: 139 22:57:25 -517.107117 0.0029 MDMin: 140 22:57:26 -517.107118 0.0019 MDMin: 141 22:57:26 -517.107118 0.0014 MDMin: 142 22:57:26 -517.107118 0.0014 MDMin: 143 22:57:26 -517.107118 0.0015 MDMin: 144 22:57:26 -517.107118 0.0015 MDMin: 145 22:57:26 -517.107118 0.0015 MDMin: 146 22:57:26 -517.107118 0.0015 MDMin: 147 22:57:27 -517.107119 0.0015 MDMin: 148 22:57:27 -517.107119 0.0015 MDMin: 149 22:57:27 -517.107119 0.0015 MDMin: 150 22:57:27 -517.107119 0.0015 MDMin: 151 22:57:27 -517.107120 0.0015 MDMin: 152 22:57:27 -517.107120 0.0015 MDMin: 153 22:57:27 -517.107120 0.0015 MDMin: 154 22:57:27 -517.107121 0.0016 MDMin: 155 22:57:28 -517.107121 0.0016 MDMin: 156 22:57:28 -517.107121 0.0016 MDMin: 157 22:57:28 -517.107122 0.0034 MDMin: 158 22:57:28 -517.107122 0.0017 MDMin: 159 22:57:28 -517.107122 0.0016 MDMin: 160 22:57:28 -517.107122 0.0016 MDMin: 161 22:57:28 -517.107122 0.0016 MDMin: 162 22:57:29 -517.107122 0.0016 MDMin: 163 22:57:29 -517.107122 0.0016 MDMin: 164 22:57:29 -517.107122 0.0017 MDMin: 165 22:57:29 -517.107122 0.0017 MDMin: 166 22:57:29 -517.107123 0.0017 MDMin: 167 22:57:29 -517.107123 0.0017 MDMin: 168 22:57:29 -517.107123 0.0017 MDMin: 169 22:57:29 -517.107123 0.0017 MDMin: 170 22:57:29 -517.107123 0.0017 MDMin: 171 22:57:29 -517.107123 0.0018 MDMin: 172 22:57:30 -517.107124 0.0018 MDMin: 173 22:57:30 -517.107124 0.0018 MDMin: 174 22:57:30 -517.107124 0.0027 MDMin: 175 22:57:30 -517.107124 0.0022 MDMin: 176 22:57:30 -517.107124 0.0018 MDMin: 177 22:57:30 -517.107124 0.0018 MDMin: 178 22:57:30 -517.107124 0.0018 MDMin: 179 22:57:30 -517.107124 0.0019 MDMin: 180 22:57:31 -517.107124 0.0019 MDMin: 181 22:57:31 -517.107124 0.0019 MDMin: 182 22:57:31 -517.107124 0.0019 MDMin: 183 22:57:31 -517.107124 0.0019 MDMin: 184 22:57:31 -517.107124 0.0019 MDMin: 185 22:57:31 -517.107124 0.0019 MDMin: 186 22:57:31 -517.107125 0.0020 MDMin: 187 22:57:31 -517.107125 0.0020 MDMin: 188 22:57:31 -517.107125 0.0020 MDMin: 189 22:57:32 -517.107125 0.0030 MDMin: 190 22:57:32 -517.107125 0.0025 MDMin: 191 22:57:32 -517.107125 0.0020 MDMin: 192 22:57:32 -517.107125 0.0020 MDMin: 193 22:57:32 -517.107125 0.0020 MDMin: 194 22:57:32 -517.107125 0.0020 MDMin: 195 22:57:32 -517.107125 0.0020 MDMin: 196 22:57:32 -517.107125 0.0021 MDMin: 197 22:57:33 -517.107125 0.0021 MDMin: 198 22:57:33 -517.107125 0.0021 MDMin: 199 22:57:33 -517.107124 0.0021 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 517.106955 Iterations: 16 Function evaluations: 32 Formation Energy: 0.318323199544 Migration Energy: 0.224519972704 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:57:37 -1012.004500 0.8434 MDMin: 1 22:57:37 -1012.059704 0.7671 MDMin: 2 22:57:37 -1012.187684 0.5666 MDMin: 3 22:57:37 -1012.308903 0.3097 MDMin: 4 22:57:38 -1012.374428 0.0835 MDMin: 5 22:57:38 -1012.402219 0.0524 MDMin: 6 22:57:38 -1012.415382 0.0383 MDMin: 7 22:57:38 -1012.421603 0.0515 MDMin: 8 22:57:39 -1012.423315 0.0300 MDMin: 9 22:57:39 -1012.424061 0.0217 MDMin: 10 22:57:39 -1012.424873 0.0195 MDMin: 11 22:57:40 -1012.425710 0.0171 MDMin: 12 22:57:40 -1012.426541 0.0145 MDMin: 13 22:57:40 -1012.427336 0.0119 MDMin: 14 22:57:41 -1012.428072 0.0095 MDMin: 15 22:57:41 -1012.428729 0.0077 MDMin: 16 22:57:41 -1012.429289 0.0099 MDMin: 17 22:57:42 -1012.429685 0.0172 MDMin: 18 22:57:42 -1012.429795 0.0061 MDMin: 19 22:57:42 -1012.429906 0.0048 MDMin: 20 22:57:43 -1012.430026 0.0045 MDMin: 21 22:57:43 -1012.430154 0.0041 MDMin: 22 22:57:43 -1012.430288 0.0038 MDMin: 23 22:57:43 -1012.430426 0.0035 MDMin: 24 22:57:44 -1012.430566 0.0031 MDMin: 25 22:57:44 -1012.430703 0.0028 MDMin: 26 22:57:44 -1012.430834 0.0047 MDMin: 27 22:57:44 -1012.430947 0.0100 MDMin: 28 22:57:44 -1012.431007 0.0085 MDMin: 29 22:57:45 -1012.431035 0.0021 MDMin: 30 22:57:45 -1012.431069 0.0020 MDMin: 31 22:57:45 -1012.431106 0.0020 MDMin: 32 22:57:45 -1012.431147 0.0019 MDMin: 33 22:57:45 -1012.431190 0.0018 MDMin: 34 22:57:46 -1012.431236 0.0017 MDMin: 35 22:57:46 -1012.431283 0.0016 MDMin: 36 22:57:46 -1012.431331 0.0015 MDMin: 37 22:57:46 -1012.431379 0.0014 MDMin: 38 22:57:46 -1012.431426 0.0013 MDMin: 39 22:57:46 -1012.431472 0.0012 MDMin: 40 22:57:47 -1012.431516 0.0021 MDMin: 41 22:57:47 -1012.431555 0.0067 MDMin: 42 22:57:47 -1012.431568 0.0060 MDMin: 43 22:57:47 -1012.431570 0.0046 MDMin: 44 22:57:47 -1012.431573 0.0026 MDMin: 45 22:57:48 -1012.431578 0.0012 MDMin: 46 22:57:48 -1012.431583 0.0012 MDMin: 47 22:57:48 -1012.431590 0.0012 MDMin: 48 22:57:48 -1012.431598 0.0012 MDMin: 49 22:57:48 -1012.431607 0.0012 MDMin: 50 22:57:49 -1012.431617 0.0012 MDMin: 51 22:57:49 -1012.431627 0.0012 MDMin: 52 22:57:49 -1012.431637 0.0012 MDMin: 53 22:57:50 -1012.431648 0.0012 MDMin: 54 22:57:50 -1012.431659 0.0012 MDMin: 55 22:57:50 -1012.431671 0.0013 MDMin: 56 22:57:51 -1012.431682 0.0013 MDMin: 57 22:57:51 -1012.431693 0.0014 MDMin: 58 22:57:51 -1012.431704 0.0015 MDMin: 59 22:57:52 -1012.431715 0.0015 MDMin: 60 22:57:52 -1012.431724 0.0033 MDMin: 61 22:57:52 -1012.431728 0.0050 MDMin: 62 22:57:52 -1012.431729 0.0046 MDMin: 63 22:57:52 -1012.431729 0.0033 MDMin: 64 22:57:53 -1012.431730 0.0017 MDMin: 65 22:57:53 -1012.431731 0.0017 MDMin: 66 22:57:53 -1012.431732 0.0017 MDMin: 67 22:57:53 -1012.431734 0.0018 MDMin: 68 22:57:53 -1012.431736 0.0018 MDMin: 69 22:57:54 -1012.431738 0.0018 MDMin: 70 22:57:54 -1012.431741 0.0019 MDMin: 71 22:57:54 -1012.431743 0.0019 MDMin: 72 22:57:54 -1012.431746 0.0020 MDMin: 73 22:57:54 -1012.431749 0.0020 MDMin: 74 22:57:55 -1012.431752 0.0021 MDMin: 75 22:57:55 -1012.431755 0.0022 MDMin: 76 22:57:55 -1012.431758 0.0023 MDMin: 77 22:57:55 -1012.431761 0.0024 MDMin: 78 22:57:55 -1012.431764 0.0027 MDMin: 79 22:57:56 -1012.431766 0.0047 MDMin: 80 22:57:56 -1012.431766 0.0032 MDMin: 81 22:57:56 -1012.431766 0.0027 MDMin: 82 22:57:56 -1012.431767 0.0027 MDMin: 83 22:57:56 -1012.431768 0.0027 MDMin: 84 22:57:57 -1012.431769 0.0028 MDMin: 85 22:57:57 -1012.431770 0.0028 MDMin: 86 22:57:57 -1012.431771 0.0029 MDMin: 87 22:57:57 -1012.431772 0.0030 MDMin: 88 22:57:57 -1012.431773 0.0031 MDMin: 89 22:57:58 -1012.431775 0.0031 MDMin: 90 22:57:58 -1012.431776 0.0032 MDMin: 91 22:57:58 -1012.431778 0.0034 MDMin: 92 22:57:58 -1012.431779 0.0035 MDMin: 93 22:57:58 -1012.431781 0.0036 MDMin: 94 22:57:59 -1012.431783 0.0038 MDMin: 95 22:57:59 -1012.431785 0.0039 MDMin: 96 22:57:59 -1012.431786 0.0040 MDMin: 97 22:57:59 -1012.431788 0.0042 MDMin: 98 22:57:59 -1012.431790 0.0043 MDMin: 99 22:58:00 -1012.431791 0.0044 MDMin: 100 22:58:00 -1012.431792 0.0044 MDMin: 101 22:58:00 -1012.431792 0.0045 MDMin: 102 22:58:00 -1012.431793 0.0046 MDMin: 103 22:58:00 -1012.431794 0.0046 MDMin: 104 22:58:01 -1012.431795 0.0047 MDMin: 105 22:58:01 -1012.431796 0.0048 MDMin: 106 22:58:01 -1012.431797 0.0049 MDMin: 107 22:58:01 -1012.431798 0.0050 MDMin: 108 22:58:01 -1012.431799 0.0051 MDMin: 109 22:58:02 -1012.431801 0.0052 MDMin: 110 22:58:02 -1012.431802 0.0053 MDMin: 111 22:58:02 -1012.431804 0.0054 MDMin: 112 22:58:02 -1012.431805 0.0055 MDMin: 113 22:58:02 -1012.431807 0.0057 MDMin: 114 22:58:03 -1012.431808 0.0057 MDMin: 115 22:58:03 -1012.431808 0.0058 MDMin: 116 22:58:03 -1012.431809 0.0058 MDMin: 117 22:58:03 -1012.431810 0.0059 MDMin: 118 22:58:03 -1012.431810 0.0059 MDMin: 119 22:58:04 -1012.431811 0.0060 MDMin: 120 22:58:04 -1012.431812 0.0061 MDMin: 121 22:58:04 -1012.431813 0.0062 MDMin: 122 22:58:04 -1012.431814 0.0063 MDMin: 123 22:58:04 -1012.431816 0.0065 MDMin: 124 22:58:05 -1012.431817 0.0067 MDMin: 125 22:58:05 -1012.431818 0.0068 MDMin: 126 22:58:05 -1012.431819 0.0070 MDMin: 127 22:58:05 -1012.431820 0.0071 MDMin: 128 22:58:06 -1012.431821 0.0071 MDMin: 129 22:58:06 -1012.431821 0.0072 MDMin: 130 22:58:06 -1012.431822 0.0072 MDMin: 131 22:58:06 -1012.431822 0.0073 MDMin: 132 22:58:07 -1012.431823 0.0074 MDMin: 133 22:58:07 -1012.431824 0.0075 MDMin: 134 22:58:07 -1012.431825 0.0075 MDMin: 135 22:58:08 -1012.431826 0.0076 MDMin: 136 22:58:08 -1012.431826 0.0077 MDMin: 137 22:58:08 -1012.431827 0.0078 MDMin: 138 22:58:08 -1012.431828 0.0079 MDMin: 139 22:58:08 -1012.431829 0.0079 MDMin: 140 22:58:08 -1012.431830 0.0080 MDMin: 141 22:58:09 -1012.431830 0.0080 MDMin: 142 22:58:09 -1012.431830 0.0080 MDMin: 143 22:58:09 -1012.431831 0.0080 MDMin: 144 22:58:09 -1012.431831 0.0080 MDMin: 145 22:58:10 -1012.431832 0.0081 MDMin: 146 22:58:10 -1012.431832 0.0081 MDMin: 147 22:58:10 -1012.431833 0.0081 MDMin: 148 22:58:10 -1012.431833 0.0081 MDMin: 149 22:58:10 -1012.431834 0.0081 MDMin: 150 22:58:11 -1012.431834 0.0081 MDMin: 151 22:58:11 -1012.431834 0.0080 MDMin: 152 22:58:11 -1012.431834 0.0080 MDMin: 153 22:58:11 -1012.431835 0.0080 MDMin: 154 22:58:11 -1012.431835 0.0080 MDMin: 155 22:58:12 -1012.431835 0.0080 MDMin: 156 22:58:12 -1012.431835 0.0079 MDMin: 157 22:58:12 -1012.431835 0.0079 MDMin: 158 22:58:12 -1012.431835 0.0078 MDMin: 159 22:58:12 -1012.431835 0.0078 MDMin: 160 22:58:13 -1012.431835 0.0077 MDMin: 161 22:58:13 -1012.431835 0.0076 MDMin: 162 22:58:13 -1012.431835 0.0075 MDMin: 163 22:58:13 -1012.431834 0.0074 MDMin: 164 22:58:13 -1012.431834 0.0073 MDMin: 165 22:58:14 -1012.431834 0.0073 MDMin: 166 22:58:14 -1012.431834 0.0073 MDMin: 167 22:58:14 -1012.431833 0.0072 MDMin: 168 22:58:14 -1012.431833 0.0072 MDMin: 169 22:58:14 -1012.431833 0.0071 MDMin: 170 22:58:14 -1012.431832 0.0071 MDMin: 171 22:58:15 -1012.431832 0.0070 MDMin: 172 22:58:15 -1012.431831 0.0069 MDMin: 173 22:58:15 -1012.431830 0.0067 MDMin: 174 22:58:16 -1012.431829 0.0066 MDMin: 175 22:58:16 -1012.431828 0.0065 MDMin: 176 22:58:16 -1012.431827 0.0064 MDMin: 177 22:58:16 -1012.431808 0.0180 MDMin: 178 22:58:17 -1012.431808 0.0179 MDMin: 179 22:58:17 -1012.431805 0.0177 MDMin: 180 22:58:17 -1012.431801 0.0174 MDMin: 181 22:58:18 -1012.431795 0.0169 MDMin: 182 22:58:18 -1012.431789 0.0163 MDMin: 183 22:58:18 -1012.431783 0.0156 MDMin: 184 22:58:19 -1012.431777 0.0147 MDMin: 185 22:58:19 -1012.431772 0.0138 MDMin: 186 22:58:19 -1012.431769 0.0128 MDMin: 187 22:58:20 -1012.431768 0.0118 MDMin: 188 22:58:20 -1012.431769 0.0107 MDMin: 189 22:58:20 -1012.431772 0.0096 MDMin: 190 22:58:20 -1012.431778 0.0086 MDMin: 191 22:58:21 -1012.431788 0.0075 MDMin: 192 22:58:21 -1012.431802 0.0065 MDMin: 193 22:58:21 -1012.431820 0.0093 MDMin: 194 22:58:22 -1012.431822 0.0056 MDMin: 195 22:58:22 -1012.431827 0.0054 MDMin: 196 22:58:22 -1012.431832 0.0053 MDMin: 197 22:58:23 -1012.431839 0.0051 MDMin: 198 22:58:23 -1012.431846 0.0049 MDMin: 199 22:58:23 -1012.431855 0.0047 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1012.430849 Iterations: 17 Function evaluations: 34 Formation Energy: 0.313645742399 Migration Energy: 0.225110452957 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:58:27 -1750.926151 0.8428 MDMin: 1 22:58:27 -1750.981252 0.7664 MDMin: 2 22:58:28 -1751.108941 0.5660 MDMin: 3 22:58:28 -1751.229839 0.3089 MDMin: 4 22:58:29 -1751.295116 0.0835 MDMin: 5 22:58:29 -1751.322968 0.0527 MDMin: 6 22:58:30 -1751.336196 0.0386 MDMin: 7 22:58:30 -1751.342494 0.0516 MDMin: 8 22:58:30 -1751.344230 0.0312 MDMin: 9 22:58:31 -1751.344960 0.0217 MDMin: 10 22:58:31 -1751.345767 0.0196 MDMin: 11 22:58:32 -1751.346604 0.0172 MDMin: 12 22:58:32 -1751.347440 0.0147 MDMin: 13 22:58:33 -1751.348246 0.0121 MDMin: 14 22:58:33 -1751.348993 0.0097 MDMin: 15 22:58:34 -1751.349664 0.0078 MDMin: 16 22:58:34 -1751.350255 0.0066 MDMin: 17 22:58:35 -1751.350727 0.0176 MDMin: 18 22:58:35 -1751.350924 0.0228 MDMin: 19 22:58:36 -1751.350966 0.0113 MDMin: 20 22:58:36 -1751.351031 0.0046 MDMin: 21 22:58:36 -1751.351111 0.0044 MDMin: 22 22:58:37 -1751.351204 0.0041 MDMin: 23 22:58:37 -1751.351308 0.0039 MDMin: 24 22:58:38 -1751.351419 0.0036 MDMin: 25 22:58:39 -1751.351536 0.0034 MDMin: 26 22:58:39 -1751.351657 0.0031 MDMin: 27 22:58:39 -1751.351781 0.0028 MDMin: 28 22:58:40 -1751.351904 0.0025 MDMin: 29 22:58:40 -1751.352026 0.0023 MDMin: 30 22:58:41 -1751.352145 0.0020 MDMin: 31 22:58:41 -1751.352260 0.0018 MDMin: 32 22:58:41 -1751.352369 0.0024 MDMin: 33 22:58:42 -1751.352467 0.0090 MDMin: 34 22:58:42 -1751.352504 0.0130 MDMin: 35 22:58:43 -1751.352506 0.0117 MDMin: 36 22:58:43 -1751.352510 0.0082 MDMin: 37 22:58:44 -1751.352519 0.0036 MDMin: 38 22:58:44 -1751.352531 0.0013 MDMin: 39 22:58:45 -1751.352547 0.0013 MDMin: 40 22:58:45 -1751.352565 0.0012 MDMin: 41 22:58:46 -1751.352585 0.0012 MDMin: 42 22:58:46 -1751.352607 0.0012 MDMin: 43 22:58:47 -1751.352631 0.0011 MDMin: 44 22:58:47 -1751.352656 0.0011 MDMin: 45 22:58:47 -1751.352683 0.0011 MDMin: 46 22:58:48 -1751.352710 0.0011 MDMin: 47 22:58:48 -1751.352738 0.0011 MDMin: 48 22:58:49 -1751.352766 0.0011 MDMin: 49 22:58:49 -1751.352794 0.0012 MDMin: 50 22:58:50 -1751.352822 0.0012 MDMin: 51 22:58:50 -1751.352850 0.0012 MDMin: 52 22:58:51 -1751.352876 0.0012 MDMin: 53 22:58:51 -1751.352902 0.0017 MDMin: 54 22:58:51 -1751.352922 0.0068 MDMin: 55 22:58:51 -1751.352926 0.0014 MDMin: 56 22:58:52 -1751.352930 0.0014 MDMin: 57 22:58:52 -1751.352935 0.0015 MDMin: 58 22:58:52 -1751.352941 0.0015 MDMin: 59 22:58:53 -1751.352947 0.0015 MDMin: 60 22:58:53 -1751.352954 0.0015 MDMin: 61 22:58:53 -1751.352960 0.0016 MDMin: 62 22:58:54 -1751.352967 0.0016 MDMin: 63 22:58:54 -1751.352975 0.0017 MDMin: 64 22:58:55 -1751.352982 0.0017 MDMin: 65 22:58:55 -1751.352989 0.0023 MDMin: 66 22:58:56 -1751.352993 0.0028 MDMin: 67 22:58:57 -1751.352995 0.0019 MDMin: 68 22:58:57 -1751.352997 0.0019 MDMin: 69 22:58:58 -1751.352999 0.0019 MDMin: 70 22:58:58 -1751.353002 0.0019 MDMin: 71 22:58:59 -1751.353005 0.0020 MDMin: 72 22:58:59 -1751.353009 0.0020 MDMin: 73 22:58:59 -1751.353012 0.0021 MDMin: 74 22:59:00 -1751.353016 0.0021 MDMin: 75 22:59:00 -1751.353020 0.0022 MDMin: 76 22:59:00 -1751.353024 0.0023 MDMin: 77 22:59:01 -1751.353028 0.0024 MDMin: 78 22:59:01 -1751.353031 0.0029 MDMin: 79 22:59:01 -1751.353034 0.0043 MDMin: 80 22:59:02 -1751.353034 0.0025 MDMin: 81 22:59:02 -1751.353035 0.0026 MDMin: 82 22:59:02 -1751.353036 0.0026 MDMin: 83 22:59:03 -1751.353037 0.0026 MDMin: 84 22:59:03 -1751.353039 0.0027 MDMin: 85 22:59:03 -1751.353040 0.0027 MDMin: 86 22:59:03 -1751.353042 0.0028 MDMin: 87 22:59:04 -1751.353044 0.0028 MDMin: 88 22:59:04 -1751.353046 0.0029 MDMin: 89 22:59:04 -1751.353048 0.0030 MDMin: 90 22:59:04 -1751.353050 0.0031 MDMin: 91 22:59:05 -1751.353052 0.0031 MDMin: 92 22:59:05 -1751.353054 0.0032 MDMin: 93 22:59:05 -1751.353057 0.0033 MDMin: 94 22:59:06 -1751.353059 0.0034 MDMin: 95 22:59:06 -1751.353061 0.0035 MDMin: 96 22:59:06 -1751.353062 0.0036 MDMin: 97 22:59:07 -1751.353063 0.0036 MDMin: 98 22:59:07 -1751.353063 0.0036 MDMin: 99 22:59:07 -1751.353064 0.0037 MDMin: 100 22:59:07 -1751.353065 0.0037 MDMin: 101 22:59:08 -1751.353066 0.0038 MDMin: 102 22:59:08 -1751.353067 0.0038 MDMin: 103 22:59:09 -1751.353068 0.0039 MDMin: 104 22:59:09 -1751.353070 0.0040 MDMin: 105 22:59:09 -1751.353071 0.0041 MDMin: 106 22:59:10 -1751.353072 0.0042 MDMin: 107 22:59:10 -1751.353074 0.0043 MDMin: 108 22:59:10 -1751.353075 0.0044 MDMin: 109 22:59:11 -1751.353077 0.0045 MDMin: 110 22:59:11 -1751.353079 0.0046 MDMin: 111 22:59:11 -1751.353080 0.0047 MDMin: 112 22:59:12 -1751.353082 0.0048 MDMin: 113 22:59:12 -1751.353083 0.0049 MDMin: 114 22:59:13 -1751.353083 0.0049 MDMin: 115 22:59:13 -1751.353084 0.0050 MDMin: 116 22:59:14 -1751.353084 0.0050 MDMin: 117 22:59:14 -1751.353085 0.0051 MDMin: 118 22:59:15 -1751.353086 0.0051 MDMin: 119 22:59:15 -1751.353087 0.0052 MDMin: 120 22:59:16 -1751.353088 0.0053 MDMin: 121 22:59:16 -1751.353089 0.0054 MDMin: 122 22:59:17 -1751.353090 0.0055 MDMin: 123 22:59:17 -1751.353091 0.0057 MDMin: 124 22:59:18 -1751.353092 0.0058 MDMin: 125 22:59:18 -1751.353093 0.0060 MDMin: 126 22:59:18 -1751.353094 0.0062 MDMin: 127 22:59:19 -1751.353095 0.0063 MDMin: 128 22:59:19 -1751.353096 0.0064 MDMin: 129 22:59:19 -1751.353096 0.0064 MDMin: 130 22:59:20 -1751.353096 0.0065 MDMin: 131 22:59:20 -1751.353097 0.0066 MDMin: 132 22:59:20 -1751.353098 0.0067 MDMin: 133 22:59:21 -1751.353098 0.0068 MDMin: 134 22:59:21 -1751.353099 0.0069 MDMin: 135 22:59:21 -1751.353100 0.0070 MDMin: 136 22:59:21 -1751.353100 0.0071 MDMin: 137 22:59:22 -1751.353101 0.0072 MDMin: 138 22:59:22 -1751.353102 0.0073 MDMin: 139 22:59:22 -1751.353103 0.0074 MDMin: 140 22:59:23 -1751.353103 0.0075 MDMin: 141 22:59:23 -1751.353103 0.0075 MDMin: 142 22:59:23 -1751.353104 0.0075 MDMin: 143 22:59:24 -1751.353104 0.0076 MDMin: 144 22:59:24 -1751.353104 0.0076 MDMin: 145 22:59:24 -1751.353105 0.0077 MDMin: 146 22:59:24 -1751.353105 0.0077 MDMin: 147 22:59:25 -1751.353105 0.0077 MDMin: 148 22:59:25 -1751.353106 0.0078 MDMin: 149 22:59:25 -1751.353106 0.0078 MDMin: 150 22:59:26 -1751.353107 0.0078 MDMin: 151 22:59:26 -1751.353107 0.0079 MDMin: 152 22:59:26 -1751.353107 0.0079 MDMin: 153 22:59:27 -1751.353107 0.0079 MDMin: 154 22:59:27 -1751.353107 0.0079 MDMin: 155 22:59:28 -1751.353107 0.0079 MDMin: 156 22:59:28 -1751.353107 0.0079 MDMin: 157 22:59:28 -1751.353108 0.0078 MDMin: 158 22:59:29 -1751.353108 0.0078 MDMin: 159 22:59:29 -1751.353108 0.0078 MDMin: 160 22:59:29 -1751.353108 0.0078 MDMin: 161 22:59:29 -1751.353108 0.0077 MDMin: 162 22:59:30 -1751.353108 0.0077 MDMin: 163 22:59:30 -1751.353107 0.0076 MDMin: 164 22:59:31 -1751.353107 0.0076 MDMin: 165 22:59:31 -1751.353107 0.0075 MDMin: 166 22:59:32 -1751.353107 0.0075 MDMin: 167 22:59:32 -1751.353107 0.0075 MDMin: 168 22:59:33 -1751.353107 0.0074 MDMin: 169 22:59:33 -1751.353106 0.0073 MDMin: 170 22:59:34 -1751.353106 0.0073 MDMin: 171 22:59:34 -1751.353106 0.0072 MDMin: 172 22:59:35 -1751.353105 0.0072 MDMin: 173 22:59:35 -1751.353105 0.0071 MDMin: 174 22:59:36 -1751.353104 0.0070 MDMin: 175 22:59:36 -1751.353103 0.0069 MDMin: 176 22:59:37 -1751.353103 0.0068 MDMin: 177 22:59:37 -1751.353103 0.0067 MDMin: 178 22:59:37 -1751.353102 0.0067 MDMin: 179 22:59:38 -1751.353102 0.0066 MDMin: 180 22:59:38 -1751.353101 0.0066 MDMin: 181 22:59:38 -1751.353101 0.0065 MDMin: 182 22:59:39 -1751.353100 0.0064 MDMin: 183 22:59:39 -1751.353067 0.0183 MDMin: 184 22:59:40 -1751.353067 0.0182 MDMin: 185 22:59:40 -1751.353065 0.0180 MDMin: 186 22:59:41 -1751.353062 0.0177 MDMin: 187 22:59:41 -1751.353059 0.0172 MDMin: 188 22:59:42 -1751.353055 0.0166 MDMin: 189 22:59:42 -1751.353052 0.0158 MDMin: 190 22:59:43 -1751.353049 0.0150 MDMin: 191 22:59:43 -1751.353048 0.0140 MDMin: 192 22:59:44 -1751.353047 0.0130 MDMin: 193 22:59:44 -1751.353049 0.0119 MDMin: 194 22:59:44 -1751.353051 0.0108 MDMin: 195 22:59:45 -1751.353055 0.0097 MDMin: 196 22:59:45 -1751.353061 0.0086 MDMin: 197 22:59:45 -1751.353069 0.0075 MDMin: 198 22:59:46 -1751.353081 0.0065 MDMin: 199 22:59:46 -1751.353098 0.0056 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1751.352159 Iterations: 17 Function evaluations: 34 Formation Energy: 0.311813239193 Migration Energy: 0.225346094889 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.2245199727040017, 0.3183231995441247] [5, 0.22511045295732401, 0.3136457423988759] [6, 0.22534609488911883, 0.3118132391925883] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.2245199727040017, 0.22511045295732401] Fitting Results: (array([ 0.22572997, -0.07744003]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.22511045295732401, 0.22534609488911883] Fitting Results: (array([ 0.22566978, -0.06991574]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.2245199727040017, 0.22511045295732401, 0.22534609488911883] Fitting Results: (array([ 0.2257035 , -0.07552662]), array([1.96382954e-10]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.3183231995441247, 0.3136457423988759] Fitting Results: (array([0.30873825, 0.613437 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.3136457423988759, 0.3118132391925883] Fitting Results: (array([0.30929606, 0.54370974]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.3183231995441247, 0.3136457423988759, 0.3118132391925883] Fitting Results: (array([0.30898358, 0.5957055 ]), array([1.68646501e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.22566977886136447, 5.651590747096928e-05] Vacancy Formation Energy: [0.30929606445867686, 0.00031412541078981623] FIRE Uncertainty: 3.20750375522e-05 [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" 0.22566977886136447 "source-unit" "eV" "source-std-uncert-value" 5.651590747096928e-05 } "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" [ "fcc" ] } "host-a" { "source-value" 4.91013044715 "source-unit" "angstrom" } "host-b" { "source-value" 4.91013044715 "source-unit" "angstrom" } "host-c" { "source-value" 4.91013044715 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } } { "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" 0.30929606445867686 "source-unit" "eV" "source-std-uncert-value" 0.00031412541078981623 } "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" [ "fcc" ] } "host-a" { "source-value" 4.91013044715 "source-unit" "angstrom" } "host-b" { "source-value" 4.91013044715 "source-unit" "angstrom" } "host-c" { "source-value" 4.91013044715 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.119996838992057 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.91013044715 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.91013044715 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.91013044715 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pb" ] } } ]