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: Cs Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 bcc [4.8265378177165985] 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 13:24:37 -182.939119 0.582353 MDMin: 1 13:24:40 -182.978417 0.515413 MDMin: 2 13:24:42 -183.065609 0.340501 MDMin: 3 13:24:45 -183.142977 0.159458 MDMin: 4 13:24:46 -183.192734 0.115538 MDMin: 5 13:24:48 -183.227744 0.077153 MDMin: 6 13:24:49 -183.253807 0.054811 MDMin: 7 13:24:50 -183.269772 0.059011 MDMin: 8 13:24:52 -183.275807 0.038612 MDMin: 9 13:24:53 -183.277403 0.033197 MDMin: 10 13:24:55 -183.279302 0.030492 MDMin: 11 13:24:56 -183.281450 0.028014 MDMin: 12 13:24:57 -183.283799 0.025393 MDMin: 13 13:24:59 -183.286252 0.022741 MDMin: 14 13:25:00 -183.288605 0.020283 MDMin: 15 13:25:02 -183.290777 0.018177 MDMin: 16 13:25:03 -183.292597 0.016402 MDMin: 17 13:25:05 -183.294029 0.014598 MDMin: 18 13:25:06 -183.294732 0.018061 MDMin: 19 13:25:08 -183.294484 0.037464 MDMin: 20 13:25:09 -183.294740 0.031554 MDMin: 21 13:25:10 -183.295267 0.015731 MDMin: 22 13:25:12 -183.295544 0.013215 MDMin: 23 13:25:13 -183.295656 0.013026 MDMin: 24 13:25:15 -183.295776 0.012845 MDMin: 25 13:25:16 -183.295900 0.012593 MDMin: 26 13:25:18 -183.296002 0.012323 MDMin: 27 13:25:19 -183.296116 0.011970 MDMin: 28 13:25:20 -183.296205 0.011587 MDMin: 29 13:25:22 -183.296294 0.011265 MDMin: 30 13:25:23 -183.296330 0.011165 MDMin: 31 13:25:25 -183.296343 0.011059 MDMin: 32 13:25:26 -183.296362 0.011118 MDMin: 33 13:25:28 -183.296376 0.011515 MDMin: 34 13:25:29 -183.296399 0.012034 MDMin: 35 13:25:31 -183.296414 0.012578 MDMin: 36 13:25:32 -183.296438 0.013114 MDMin: 37 13:25:34 -183.296451 0.014056 MDMin: 38 13:25:35 -183.296468 0.014443 MDMin: 39 13:25:37 -183.296480 0.014190 MDMin: 40 13:25:38 -183.296486 0.014166 MDMin: 41 13:25:39 -183.296488 0.014074 MDMin: 42 13:25:41 -183.296494 0.013925 MDMin: 43 13:25:42 -183.296497 0.013708 MDMin: 44 13:25:44 -183.296505 0.013366 MDMin: 45 13:25:45 -183.296507 0.012889 MDMin: 46 13:25:47 -183.296515 0.012244 MDMin: 47 13:25:48 -183.296516 0.011442 MDMin: 48 13:25:50 -183.296521 0.010620 MDMin: 49 13:25:51 -183.296522 0.010069 MDMin: 50 13:25:52 -183.296523 0.009682 MDMin: 51 13:25:54 -183.296523 0.009313 MDMin: 52 13:25:55 -183.296524 0.008902 MDMin: 53 13:25:57 -183.296525 0.009059 MDMin: 54 13:25:58 -183.296525 0.009252 MDMin: 55 13:26:00 -183.296526 0.009483 MDMin: 56 13:26:01 -183.296526 0.009753 MDMin: 57 13:26:03 -183.296527 0.010058 MDMin: 58 13:26:04 -183.296526 0.010886 MDMin: 59 13:26:05 -183.296526 0.012550 MDMin: 60 13:26:07 -183.296521 0.014555 MDMin: 61 13:26:08 -183.296513 0.017297 MDMin: 62 13:26:10 -183.296505 0.019798 MDMin: 63 13:26:11 -183.296530 0.021134 MDMin: 64 13:26:13 -183.296531 0.022477 MDMin: 65 13:26:15 -183.296530 0.024177 MDMin: 66 13:26:17 -183.296530 0.026290 MDMin: 67 13:26:18 -183.296529 0.028835 MDMin: 68 13:26:20 -183.296528 0.031777 MDMin: 69 13:26:22 -183.296527 0.035030 MDMin: 70 13:26:23 -183.296527 0.038353 MDMin: 71 13:26:25 -183.296526 0.041314 MDMin: 72 13:26:26 -183.296525 0.043226 MDMin: 73 13:26:28 -183.296526 0.043855 MDMin: 74 13:26:29 -183.296525 0.044002 MDMin: 75 13:26:31 -183.296525 0.043956 MDMin: 76 13:26:32 -183.296524 0.043495 MDMin: 77 13:26:34 -183.296524 0.042349 MDMin: 78 13:26:35 -183.296523 0.040208 MDMin: 79 13:26:36 -183.296523 0.036889 MDMin: 80 13:26:38 -183.296521 0.032822 MDMin: 81 13:26:39 -183.296522 0.029625 MDMin: 82 13:26:41 -183.296521 0.028105 MDMin: 83 13:26:42 -183.296522 0.026262 MDMin: 84 13:26:44 -183.296521 0.024968 MDMin: 85 13:26:45 -183.296521 0.022597 MDMin: 86 13:26:47 -183.296519 0.019562 MDMin: 87 13:26:48 -183.296519 0.017117 MDMin: 88 13:26:50 -183.296518 0.015266 MDMin: 89 13:26:51 -183.296517 0.014053 MDMin: 90 13:26:53 -183.296518 0.013473 MDMin: 91 13:26:54 -183.296518 0.013298 MDMin: 92 13:26:55 -183.296518 0.012881 MDMin: 93 13:26:57 -183.296517 0.012564 MDMin: 94 13:26:58 -183.296517 0.012136 MDMin: 95 13:27:00 -183.296516 0.011637 MDMin: 96 13:27:01 -183.296516 0.010999 MDMin: 97 13:27:03 -183.296515 0.010239 MDMin: 98 13:27:04 -183.296514 0.009274 MDMin: 99 13:27:06 -183.296512 0.008366 MDMin: 100 13:27:07 -183.296506 0.007426 MDMin: 101 13:27:09 -183.296514 0.007190 MDMin: 102 13:27:10 -183.296514 0.006982 MDMin: 103 13:27:12 -183.296513 0.006685 MDMin: 104 13:27:13 -183.296513 0.006427 MDMin: 105 13:27:14 -183.296512 0.006154 MDMin: 106 13:27:16 -183.296512 0.006077 MDMin: 107 13:27:17 -183.296511 0.006028 MDMin: 108 13:27:19 -183.296511 0.005933 MDMin: 109 13:27:20 -183.296512 0.005920 MDMin: 110 13:27:22 -183.296511 0.005893 MDMin: 111 13:27:23 -183.296511 0.005850 MDMin: 112 13:27:25 -183.296510 0.005797 MDMin: 113 13:27:26 -183.296510 0.005733 MDMin: 114 13:27:28 -183.296509 0.005658 MDMin: 115 13:27:29 -183.296509 0.005570 MDMin: 116 13:27:31 -183.296509 0.005483 MDMin: 117 13:27:32 -183.296509 0.005431 MDMin: 118 13:27:33 -183.296509 0.005397 MDMin: 119 13:27:35 -183.296509 0.005354 MDMin: 120 13:27:36 -183.296508 0.005299 MDMin: 121 13:27:38 -183.296508 0.005234 MDMin: 122 13:27:39 -183.296507 0.005157 MDMin: 123 13:27:41 -183.296507 0.005068 MDMin: 124 13:27:42 -183.296506 0.004969 MDMin: 125 13:27:44 -183.296506 0.004867 MDMin: 126 13:27:45 -183.296506 0.004793 MDMin: 127 13:27:47 -183.296507 0.004763 MDMin: 128 13:27:48 -183.296506 0.004723 MDMin: 129 13:27:50 -183.296506 0.004672 MDMin: 130 13:27:51 -183.296505 0.004612 MDMin: 131 13:27:52 -183.296505 0.004542 MDMin: 132 13:27:54 -183.296505 0.004462 MDMin: 133 13:27:55 -183.296505 0.004375 MDMin: 134 13:27:57 -183.296504 0.004282 MDMin: 135 13:27:58 -183.296504 0.004193 MDMin: 136 13:28:00 -183.296504 0.004137 MDMin: 137 13:28:01 -183.296504 0.004109 MDMin: 138 13:28:03 -183.296504 0.004072 MDMin: 139 13:28:04 -183.296504 0.004028 MDMin: 140 13:28:06 -183.296503 0.003975 MDMin: 141 13:28:07 -183.296503 0.003914 MDMin: 142 13:28:09 -183.296503 0.003847 MDMin: 143 13:28:10 -183.296503 0.003773 MDMin: 144 13:28:12 -183.296502 0.003694 MDMin: 145 13:28:13 -183.296502 0.003614 MDMin: 146 13:28:15 -183.296501 0.003531 MDMin: 147 13:28:16 -183.296501 0.003471 MDMin: 148 13:28:18 -183.296502 0.003427 MDMin: 149 13:28:19 -183.296502 0.003400 MDMin: 150 13:28:21 -183.296502 0.003364 MDMin: 151 13:28:22 -183.296502 0.003326 MDMin: 152 13:28:24 -183.296501 0.003281 MDMin: 153 13:28:25 -183.296501 0.003234 MDMin: 154 13:28:27 -183.296501 0.003180 MDMin: 155 13:28:28 -183.296501 0.003145 MDMin: 156 13:28:30 -183.296500 0.003140 MDMin: 157 13:28:31 -183.296501 0.003105 MDMin: 158 13:28:33 -183.296500 0.003107 MDMin: 159 13:28:34 -183.296500 0.003084 MDMin: 160 13:28:36 -183.296500 0.003075 MDMin: 161 13:28:37 -183.296500 0.003050 MDMin: 162 13:28:39 -183.296500 0.003040 MDMin: 163 13:28:40 -183.296499 0.003005 MDMin: 164 13:28:42 -183.296499 0.003004 MDMin: 165 13:28:43 -183.296499 0.002957 MDMin: 166 13:28:45 -183.296499 0.002970 MDMin: 167 13:28:46 -183.296499 0.002938 MDMin: 168 13:28:48 -183.296499 0.002935 MDMin: 169 13:28:49 -183.296499 0.002912 MDMin: 170 13:28:51 -183.296499 0.002901 MDMin: 171 13:28:52 -183.296498 0.002875 MDMin: 172 13:28:54 -183.296498 0.002865 MDMin: 173 13:28:55 -183.296498 0.002834 MDMin: 174 13:28:57 -183.296498 0.002830 MDMin: 175 13:28:58 -183.296498 0.002802 MDMin: 176 13:29:00 -183.296498 0.002798 MDMin: 177 13:29:01 -183.296498 0.002778 MDMin: 178 13:29:03 -183.296498 0.002767 MDMin: 179 13:29:04 -183.296497 0.002746 MDMin: 180 13:29:06 -183.296498 0.002733 MDMin: 181 13:29:07 -183.296497 0.002710 MDMin: 182 13:29:09 -183.296498 0.002699 MDMin: 183 13:29:10 -183.296497 0.002675 MDMin: 184 13:29:12 -183.296498 0.002667 MDMin: 185 13:29:13 -183.296497 0.002645 MDMin: 186 13:29:15 -183.296497 0.002637 MDMin: 187 13:29:16 -183.296496 0.002618 MDMin: 188 13:29:17 -183.296497 0.002608 MDMin: 189 13:29:19 -183.296496 0.002589 MDMin: 190 13:29:20 -183.296497 0.002578 MDMin: 191 13:29:22 -183.296496 0.002557 MDMin: 192 13:29:23 -183.296496 0.002548 MDMin: 193 13:29:25 -183.296496 0.002526 MDMin: 194 13:29:26 -183.296496 0.002519 MDMin: 195 13:29:28 -183.296496 0.002498 MDMin: 196 13:29:29 -183.296496 0.002491 MDMin: 197 13:29:30 -183.296496 0.002472 MDMin: 198 13:29:32 -183.296495 0.002463 MDMin: 199 13:29:33 -183.296496 0.002443 MDMin: 200 13:29:35 -183.296495 0.002435 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 183.295030 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5583561543203928 Migration Energy: 0.3694975362218713 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:29:44 -317.606710 0.592940 MDMin: 1 13:29:45 -317.648223 0.524008 MDMin: 2 13:29:46 -317.739831 0.344195 MDMin: 3 13:29:48 -317.820164 0.159892 MDMin: 4 13:29:49 -317.871371 0.115330 MDMin: 5 13:29:50 -317.907265 0.076035 MDMin: 6 13:29:52 -317.933699 0.053753 MDMin: 7 13:29:53 -317.949605 0.062807 MDMin: 8 13:29:54 -317.955906 0.034595 MDMin: 9 13:29:56 -317.957980 0.031540 MDMin: 10 13:29:57 -317.960370 0.028734 MDMin: 11 13:29:58 -317.963036 0.026446 MDMin: 12 13:30:00 -317.965912 0.024084 MDMin: 13 13:30:01 -317.968829 0.021617 MDMin: 14 13:30:02 -317.971626 0.019143 MDMin: 15 13:30:04 -317.974190 0.016892 MDMin: 16 13:30:05 -317.976385 0.015171 MDMin: 17 13:30:06 -317.978128 0.013554 MDMin: 18 13:30:08 -317.978580 0.042945 MDMin: 19 13:30:09 -317.979008 0.029491 MDMin: 20 13:30:10 -317.979460 0.011958 MDMin: 21 13:30:12 -317.979723 0.011697 MDMin: 22 13:30:13 -317.979955 0.011293 MDMin: 23 13:30:15 -317.980211 0.010893 MDMin: 24 13:30:16 -317.980475 0.010417 MDMin: 25 13:30:17 -317.980734 0.010259 MDMin: 26 13:30:19 -317.980979 0.010054 MDMin: 27 13:30:20 -317.981172 0.013244 MDMin: 28 13:30:21 -317.981276 0.013230 MDMin: 29 13:30:23 -317.981324 0.009738 MDMin: 30 13:30:24 -317.981384 0.009673 MDMin: 31 13:30:25 -317.981454 0.009579 MDMin: 32 13:30:27 -317.981529 0.009519 MDMin: 33 13:30:28 -317.981609 0.009564 MDMin: 34 13:30:29 -317.981687 0.009585 MDMin: 35 13:30:31 -317.981765 0.009600 MDMin: 36 13:30:32 -317.981834 0.009858 MDMin: 37 13:30:33 -317.981894 0.010441 MDMin: 38 13:30:35 -317.981926 0.010899 MDMin: 39 13:30:36 -317.981938 0.010896 MDMin: 40 13:30:37 -317.981951 0.011008 MDMin: 41 13:30:39 -317.981966 0.011145 MDMin: 42 13:30:40 -317.981984 0.011288 MDMin: 43 13:30:41 -317.982002 0.011385 MDMin: 44 13:30:43 -317.982021 0.011433 MDMin: 45 13:30:44 -317.982039 0.011373 MDMin: 46 13:30:45 -317.982056 0.011184 MDMin: 47 13:30:47 -317.982071 0.010857 MDMin: 48 13:30:48 -317.982082 0.010411 MDMin: 49 13:30:49 -317.982090 0.010123 MDMin: 50 13:30:51 -317.982093 0.009848 MDMin: 51 13:30:52 -317.982097 0.009586 MDMin: 52 13:30:53 -317.982101 0.009260 MDMin: 53 13:30:55 -317.982105 0.008843 MDMin: 54 13:30:56 -317.982109 0.008732 MDMin: 55 13:30:57 -317.982113 0.008912 MDMin: 56 13:30:59 -317.982117 0.009102 MDMin: 57 13:31:00 -317.982120 0.010102 MDMin: 58 13:31:01 -317.982123 0.011671 MDMin: 59 13:31:03 -317.982125 0.013305 MDMin: 60 13:31:04 -317.982128 0.014423 MDMin: 61 13:31:05 -317.982129 0.015151 MDMin: 62 13:31:07 -317.982129 0.016173 MDMin: 63 13:31:08 -317.982130 0.017548 MDMin: 64 13:31:09 -317.982131 0.019268 MDMin: 65 13:31:11 -317.982131 0.021358 MDMin: 66 13:31:12 -317.982132 0.023832 MDMin: 67 13:31:13 -317.982133 0.026654 MDMin: 68 13:31:15 -317.982133 0.029726 MDMin: 69 13:31:16 -317.982133 0.032745 MDMin: 70 13:31:17 -317.982133 0.035181 MDMin: 71 13:31:19 -317.982135 0.036327 MDMin: 72 13:31:20 -317.982134 0.036899 MDMin: 73 13:31:21 -317.982135 0.037421 MDMin: 74 13:31:23 -317.982134 0.037809 MDMin: 75 13:31:24 -317.982134 0.037827 MDMin: 76 13:31:25 -317.982133 0.037163 MDMin: 77 13:31:27 -317.982134 0.035547 MDMin: 78 13:31:28 -317.982133 0.032616 MDMin: 79 13:31:29 -317.982133 0.030809 MDMin: 80 13:31:31 -317.982133 0.027319 MDMin: 81 13:31:32 -317.982134 0.026135 MDMin: 82 13:31:33 -317.982133 0.024592 MDMin: 83 13:31:35 -317.982133 0.022697 MDMin: 84 13:31:36 -317.982133 0.020576 MDMin: 85 13:31:37 -317.982132 0.018316 MDMin: 86 13:31:39 -317.982132 0.016151 MDMin: 87 13:31:40 -317.982131 0.014212 MDMin: 88 13:31:41 -317.982130 0.012803 MDMin: 89 13:31:43 -317.982128 0.011834 MDMin: 90 13:31:44 -317.982131 0.011470 MDMin: 91 13:31:45 -317.982131 0.011056 MDMin: 92 13:31:47 -317.982130 0.010726 MDMin: 93 13:31:48 -317.982130 0.010304 MDMin: 94 13:31:49 -317.982130 0.009871 MDMin: 95 13:31:51 -317.982129 0.009315 MDMin: 96 13:31:52 -317.982129 0.008740 MDMin: 97 13:31:53 -317.982127 0.008042 MDMin: 98 13:31:55 -317.982128 0.007217 MDMin: 99 13:31:56 -317.982128 0.007472 MDMin: 100 13:31:57 -317.982128 0.007390 MDMin: 101 13:31:59 -317.982128 0.007091 MDMin: 102 13:32:00 -317.982128 0.006841 MDMin: 103 13:32:01 -317.982127 0.006533 MDMin: 104 13:32:03 -317.982127 0.006229 MDMin: 105 13:32:04 -317.982126 0.005876 MDMin: 106 13:32:05 -317.982126 0.005578 MDMin: 107 13:32:07 -317.982125 0.005512 MDMin: 108 13:32:08 -317.982126 0.005459 MDMin: 109 13:32:09 -317.982126 0.005439 MDMin: 110 13:32:11 -317.982126 0.005409 MDMin: 111 13:32:12 -317.982126 0.005370 MDMin: 112 13:32:13 -317.982125 0.005323 MDMin: 113 13:32:15 -317.982125 0.005265 MDMin: 114 13:32:16 -317.982124 0.005196 MDMin: 115 13:32:17 -317.982125 0.005114 MDMin: 116 13:32:19 -317.982123 0.005022 MDMin: 117 13:32:20 -317.982124 0.004937 MDMin: 118 13:32:21 -317.982124 0.004900 MDMin: 119 13:32:23 -317.982124 0.004864 MDMin: 120 13:32:24 -317.982123 0.004818 MDMin: 121 13:32:25 -317.982124 0.004763 MDMin: 122 13:32:27 -317.982122 0.004697 MDMin: 123 13:32:28 -317.982123 0.004622 MDMin: 124 13:32:29 -317.982122 0.004536 MDMin: 125 13:32:31 -317.982122 0.004445 MDMin: 126 13:32:32 -317.982121 0.004363 MDMin: 127 13:32:33 -317.982122 0.004323 MDMin: 128 13:32:35 -317.982122 0.004287 MDMin: 129 13:32:36 -317.982121 0.004242 MDMin: 130 13:32:37 -317.982122 0.004189 MDMin: 131 13:32:39 -317.982121 0.004127 MDMin: 132 13:32:40 -317.982121 0.004057 MDMin: 133 13:32:41 -317.982121 0.003980 MDMin: 134 13:32:43 -317.982120 0.003900 MDMin: 135 13:32:44 -317.982121 0.003832 MDMin: 136 13:32:45 -317.982120 0.003791 MDMin: 137 13:32:47 -317.982121 0.003758 MDMin: 138 13:32:48 -317.982120 0.003718 MDMin: 139 13:32:49 -317.982120 0.003672 MDMin: 140 13:32:51 -317.982119 0.003618 MDMin: 141 13:32:52 -317.982120 0.003559 MDMin: 142 13:32:53 -317.982119 0.003494 MDMin: 143 13:32:55 -317.982119 0.003428 MDMin: 144 13:32:56 -317.982118 0.003365 MDMin: 145 13:32:57 -317.982119 0.003325 MDMin: 146 13:32:59 -317.982119 0.003293 MDMin: 147 13:33:00 -317.982119 0.003261 MDMin: 148 13:33:01 -317.982119 0.003223 MDMin: 149 13:33:03 -317.982118 0.003181 MDMin: 150 13:33:04 -317.982118 0.003139 MDMin: 151 13:33:05 -317.982118 0.003116 MDMin: 152 13:33:07 -317.982118 0.003095 MDMin: 153 13:33:08 -317.982118 0.003067 MDMin: 154 13:33:09 -317.982118 0.003054 MDMin: 155 13:33:11 -317.982118 0.003035 MDMin: 156 13:33:12 -317.982118 0.003024 MDMin: 157 13:33:13 -317.982117 0.003006 MDMin: 158 13:33:15 -317.982118 0.002990 MDMin: 159 13:33:16 -317.982117 0.002966 MDMin: 160 13:33:17 -317.982117 0.002948 MDMin: 161 13:33:19 -317.982117 0.002918 MDMin: 162 13:33:20 -317.982117 0.002905 MDMin: 163 13:33:21 -317.982117 0.002875 MDMin: 164 13:33:23 -317.982117 0.002869 MDMin: 165 13:33:24 -317.982117 0.002849 MDMin: 166 13:33:25 -317.982117 0.002836 MDMin: 167 13:33:27 -317.982117 0.002815 MDMin: 168 13:33:28 -317.982116 0.002799 MDMin: 169 13:33:29 -317.982117 0.002774 MDMin: 170 13:33:31 -317.982116 0.002757 MDMin: 171 13:33:32 -317.982117 0.002731 MDMin: 172 13:33:33 -317.982116 0.002718 MDMin: 173 13:33:35 -317.982117 0.002699 MDMin: 174 13:33:36 -317.982116 0.002686 MDMin: 175 13:33:37 -317.982117 0.002669 MDMin: 176 13:33:39 -317.982115 0.002654 MDMin: 177 13:33:40 -317.982116 0.002635 MDMin: 178 13:33:41 -317.982115 0.002616 MDMin: 179 13:33:43 -317.982116 0.002595 MDMin: 180 13:33:44 -317.982115 0.002578 MDMin: 181 13:33:45 -317.982116 0.002556 MDMin: 182 13:33:47 -317.982115 0.002543 MDMin: 183 13:33:48 -317.982116 0.002523 MDMin: 184 13:33:49 -317.982115 0.002512 MDMin: 185 13:33:51 -317.982115 0.002492 MDMin: 186 13:33:52 -317.982115 0.002481 MDMin: 187 13:33:53 -317.982115 0.002457 MDMin: 188 13:33:55 -317.982115 0.002447 MDMin: 189 13:33:56 -317.982115 0.002418 MDMin: 190 13:33:57 -317.982115 0.002416 MDMin: 191 13:33:59 -317.982115 0.002378 MDMin: 192 13:34:00 -317.982115 0.002386 MDMin: 193 13:34:01 -317.982115 0.002349 MDMin: 194 13:34:03 -317.982115 0.002356 MDMin: 195 13:34:04 -317.982114 0.002323 MDMin: 196 13:34:05 -317.982115 0.002327 MDMin: 197 13:34:07 -317.982114 0.002293 MDMin: 198 13:34:08 -317.982114 0.002299 MDMin: 199 13:34:09 -317.982114 0.002261 MDMin: 200 13:34:11 -317.982114 0.002272 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 317.980749 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5385270379263147 Migration Energy: 0.35647888405151207 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 13:34:19 -505.539447 0.608334 MDMin: 1 13:34:21 -505.583740 0.536315 MDMin: 2 13:34:22 -505.680867 0.350016 MDMin: 3 13:34:24 -505.765020 0.160147 MDMin: 4 13:34:25 -505.818500 0.114971 MDMin: 5 13:34:26 -505.856046 0.074911 MDMin: 6 13:34:28 -505.883327 0.052102 MDMin: 7 13:34:29 -505.899047 0.067308 MDMin: 8 13:34:30 -505.905292 0.032621 MDMin: 9 13:34:32 -505.907677 0.029435 MDMin: 10 13:34:33 -505.910391 0.027463 MDMin: 11 13:34:34 -505.913346 0.025209 MDMin: 12 13:34:36 -505.916471 0.022797 MDMin: 13 13:34:37 -505.919563 0.020333 MDMin: 14 13:34:38 -505.922514 0.017970 MDMin: 15 13:34:40 -505.925208 0.016066 MDMin: 16 13:34:41 -505.927537 0.014449 MDMin: 17 13:34:43 -505.928891 0.045323 MDMin: 18 13:34:44 -505.929565 0.012673 MDMin: 19 13:34:45 -505.929960 0.012424 MDMin: 20 13:34:47 -505.930390 0.011906 MDMin: 21 13:34:48 -505.930835 0.011515 MDMin: 22 13:34:49 -505.931319 0.010891 MDMin: 23 13:34:51 -505.931786 0.010479 MDMin: 24 13:34:52 -505.932235 0.014790 MDMin: 25 13:34:53 -505.932546 0.022147 MDMin: 26 13:34:55 -505.932683 0.009570 MDMin: 27 13:34:56 -505.932821 0.009419 MDMin: 28 13:34:57 -505.932983 0.009227 MDMin: 29 13:34:59 -505.933166 0.009015 MDMin: 30 13:35:00 -505.933364 0.008745 MDMin: 31 13:35:01 -505.933571 0.008484 MDMin: 32 13:35:03 -505.933777 0.008299 MDMin: 33 13:35:04 -505.933969 0.008353 MDMin: 34 13:35:06 -505.934099 0.010749 MDMin: 35 13:35:07 -505.934154 0.008416 MDMin: 36 13:35:08 -505.934215 0.008442 MDMin: 37 13:35:10 -505.934292 0.008478 MDMin: 38 13:35:11 -505.934375 0.008556 MDMin: 39 13:35:12 -505.934468 0.008736 MDMin: 40 13:35:14 -505.934563 0.008941 MDMin: 41 13:35:15 -505.934663 0.009172 MDMin: 42 13:35:16 -505.934760 0.009638 MDMin: 43 13:35:18 -505.934851 0.010121 MDMin: 44 13:35:19 -505.934915 0.010699 MDMin: 45 13:35:20 -505.934941 0.010780 MDMin: 46 13:35:22 -505.934966 0.010984 MDMin: 47 13:35:23 -505.934998 0.011234 MDMin: 48 13:35:25 -505.935033 0.011492 MDMin: 49 13:35:26 -505.935072 0.011744 MDMin: 50 13:35:27 -505.935112 0.011946 MDMin: 51 13:35:29 -505.935155 0.012077 MDMin: 52 13:35:30 -505.935196 0.012061 MDMin: 53 13:35:31 -505.935236 0.011906 MDMin: 54 13:35:33 -505.935267 0.011536 MDMin: 55 13:35:34 -505.935277 0.011163 MDMin: 56 13:35:35 -505.935319 0.010795 MDMin: 57 13:35:37 -505.935328 0.010553 MDMin: 58 13:35:38 -505.935339 0.010256 MDMin: 59 13:35:39 -505.935351 0.009904 MDMin: 60 13:35:41 -505.935364 0.009452 MDMin: 61 13:35:42 -505.935378 0.008939 MDMin: 62 13:35:44 -505.935393 0.008370 MDMin: 63 13:35:45 -505.935407 0.009419 MDMin: 64 13:35:46 -505.935421 0.010757 MDMin: 65 13:35:48 -505.935433 0.012276 MDMin: 66 13:35:49 -505.935443 0.013659 MDMin: 67 13:35:50 -505.935450 0.014545 MDMin: 68 13:35:52 -505.935454 0.015377 MDMin: 69 13:35:53 -505.935459 0.016402 MDMin: 70 13:35:54 -505.935464 0.017657 MDMin: 71 13:35:56 -505.935471 0.019164 MDMin: 72 13:35:57 -505.935476 0.021046 MDMin: 73 13:35:58 -505.935483 0.023315 MDMin: 74 13:36:00 -505.935488 0.025815 MDMin: 75 13:36:01 -505.935495 0.028290 MDMin: 76 13:36:03 -505.935498 0.030307 MDMin: 77 13:36:04 -505.935503 0.031394 MDMin: 78 13:36:05 -505.935504 0.032162 MDMin: 79 13:36:07 -505.935507 0.032924 MDMin: 80 13:36:08 -505.935509 0.033655 MDMin: 81 13:36:09 -505.935512 0.034170 MDMin: 82 13:36:11 -505.935515 0.034862 MDMin: 83 13:36:12 -505.935518 0.034982 MDMin: 84 13:36:13 -505.935521 0.032831 MDMin: 85 13:36:15 -505.935523 0.031159 MDMin: 86 13:36:16 -505.935525 0.029959 MDMin: 87 13:36:17 -505.935526 0.028656 MDMin: 88 13:36:19 -505.935528 0.026981 MDMin: 89 13:36:20 -505.935529 0.024884 MDMin: 90 13:36:22 -505.935531 0.022379 MDMin: 91 13:36:23 -505.935532 0.019619 MDMin: 92 13:36:24 -505.935534 0.016889 MDMin: 93 13:36:26 -505.935536 0.014828 MDMin: 94 13:36:27 -505.935537 0.013759 MDMin: 95 13:36:29 -505.935538 0.013059 MDMin: 96 13:36:30 -505.935539 0.012346 MDMin: 97 13:36:31 -505.935540 0.011634 MDMin: 98 13:36:33 -505.935540 0.010928 MDMin: 99 13:36:34 -505.935541 0.010321 MDMin: 100 13:36:36 -505.935542 0.009813 MDMin: 101 13:36:37 -505.935543 0.009474 MDMin: 102 13:36:38 -505.935544 0.008902 MDMin: 103 13:36:40 -505.935545 0.008875 MDMin: 104 13:36:41 -505.935546 0.008448 MDMin: 105 13:36:42 -505.935546 0.008149 MDMin: 106 13:36:44 -505.935546 0.007873 MDMin: 107 13:36:45 -505.935547 0.007534 MDMin: 108 13:36:46 -505.935547 0.007180 MDMin: 109 13:36:48 -505.935548 0.006772 MDMin: 110 13:36:49 -505.935547 0.006410 MDMin: 111 13:36:51 -505.935549 0.006466 MDMin: 112 13:36:52 -505.935550 0.005871 MDMin: 113 13:36:53 -505.935549 0.005622 MDMin: 114 13:36:55 -505.935550 0.005387 MDMin: 115 13:36:56 -505.935550 0.005198 MDMin: 116 13:36:57 -505.935550 0.004963 MDMin: 117 13:36:59 -505.935550 0.004784 MDMin: 118 13:37:00 -505.935550 0.004605 MDMin: 119 13:37:01 -505.935551 0.004570 MDMin: 120 13:37:03 -505.935551 0.004552 MDMin: 121 13:37:04 -505.935552 0.004531 MDMin: 122 13:37:06 -505.935551 0.004504 MDMin: 123 13:37:07 -505.935552 0.004470 MDMin: 124 13:37:08 -505.935551 0.004429 MDMin: 125 13:37:10 -505.935552 0.004381 MDMin: 126 13:37:11 -505.935551 0.004323 MDMin: 127 13:37:12 -505.935553 0.004255 MDMin: 128 13:37:14 -505.935551 0.004179 MDMin: 129 13:37:15 -505.935553 0.004125 MDMin: 130 13:37:16 -505.935554 0.004116 MDMin: 131 13:37:18 -505.935554 0.004097 MDMin: 132 13:37:19 -505.935554 0.004071 MDMin: 133 13:37:20 -505.935554 0.004038 MDMin: 134 13:37:22 -505.935554 0.003998 MDMin: 135 13:37:23 -505.935554 0.003950 MDMin: 136 13:37:25 -505.935553 0.003895 MDMin: 137 13:37:26 -505.935554 0.003833 MDMin: 138 13:37:27 -505.935554 0.003764 MDMin: 139 13:37:29 -505.935555 0.003698 MDMin: 140 13:37:30 -505.935555 0.003664 MDMin: 141 13:37:31 -505.935555 0.003642 MDMin: 142 13:37:33 -505.935555 0.003613 MDMin: 143 13:37:34 -505.935555 0.003578 MDMin: 144 13:37:35 -505.935555 0.003536 MDMin: 145 13:37:37 -505.935555 0.003487 MDMin: 146 13:37:38 -505.935555 0.003432 MDMin: 147 13:37:39 -505.935555 0.003371 MDMin: 148 13:37:41 -505.935556 0.003305 MDMin: 149 13:37:42 -505.935555 0.003236 MDMin: 150 13:37:44 -505.935556 0.003176 MDMin: 151 13:37:45 -505.935557 0.003168 MDMin: 152 13:37:46 -505.935557 0.003161 MDMin: 153 13:37:48 -505.935557 0.003153 MDMin: 154 13:37:49 -505.935557 0.003142 MDMin: 155 13:37:50 -505.935557 0.003130 MDMin: 156 13:37:52 -505.935557 0.003116 MDMin: 157 13:37:53 -505.935557 0.003100 MDMin: 158 13:37:54 -505.935557 0.003080 MDMin: 159 13:37:56 -505.935557 0.003062 MDMin: 160 13:37:57 -505.935558 0.003038 MDMin: 161 13:37:58 -505.935558 0.003033 MDMin: 162 13:38:00 -505.935559 0.003020 MDMin: 163 13:38:01 -505.935558 0.003011 MDMin: 164 13:38:03 -505.935559 0.002997 MDMin: 165 13:38:04 -505.935558 0.002983 MDMin: 166 13:38:05 -505.935559 0.002965 MDMin: 167 13:38:07 -505.935558 0.002948 MDMin: 168 13:38:08 -505.935559 0.002923 MDMin: 169 13:38:09 -505.935558 0.002910 MDMin: 170 13:38:11 -505.935559 0.002876 MDMin: 171 13:38:12 -505.935559 0.002879 MDMin: 172 13:38:13 -505.935560 0.002859 MDMin: 173 13:38:15 -505.935559 0.002851 MDMin: 174 13:38:16 -505.935560 0.002833 MDMin: 175 13:38:17 -505.935559 0.002821 MDMin: 176 13:38:19 -505.935560 0.002798 MDMin: 177 13:38:20 -505.935559 0.002787 MDMin: 178 13:38:22 -505.935560 0.002752 MDMin: 179 13:38:23 -505.935560 0.002757 MDMin: 180 13:38:24 -505.935561 0.002713 MDMin: 181 13:38:26 -505.935560 0.002725 MDMin: 182 13:38:27 -505.935561 0.002699 MDMin: 183 13:38:28 -505.935560 0.002695 MDMin: 184 13:38:30 -505.935561 0.002672 MDMin: 185 13:38:31 -505.935561 0.002666 MDMin: 186 13:38:32 -505.935561 0.002636 MDMin: 187 13:38:34 -505.935561 0.002638 MDMin: 188 13:38:35 -505.935561 0.002591 MDMin: 189 13:38:36 -505.935561 0.002614 MDMin: 190 13:38:38 -505.935562 0.002570 MDMin: 191 13:38:39 -505.935562 0.002581 MDMin: 192 13:38:41 -505.935562 0.002555 MDMin: 193 13:38:42 -505.935562 0.002554 MDMin: 194 13:38:43 -505.935562 0.002529 MDMin: 195 13:38:45 -505.935562 0.002527 MDMin: 196 13:38:46 -505.935563 0.002496 MDMin: 197 13:38:47 -505.935562 0.002502 MDMin: 198 13:38:49 -505.935563 0.002465 MDMin: 199 13:38:50 -505.935562 0.002476 MDMin: 200 13:38:51 -505.935563 0.002449 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 505.934175 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5187500161555363 Migration Energy: 0.3449688611520969 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.3694975362218713, 0.5583561543203928] [6, 0.35647888405151207, 0.5385270379263147] [7, 0.3449688611520969, 0.5187500161555363] [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: [0.3694975362218713, 0.35647888405151207] Fitting Results: (array([0.33859612, 3.86267702]), 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: [0.35647888405151207, 0.3449688611520969] Fitting Results: (array([0.32539276, 6.71460297]), 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: [0.3694975362218713, 0.35647888405151207, 0.3449688611520969] Fitting Results: (array([0.33267709, 4.69048843]), array([6.76165848e-06]), 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: [0.5583561543203928, 0.5385270379263147] Fitting Results: (array([0.51128924, 5.8833642 ]), 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: [0.5385270379263147, 0.5187500161555363] Fitting Results: (array([ 0.48511351, 11.53732275]), 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: [0.5583561543203928, 0.5385270379263147, 0.5187500161555363] Fitting Results: (array([0.49955472, 7.52450479]), array([2.65755329e-05]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.32539275921293415, 0.007284326251541018] Vacancy Formation Energy: [0.4851135066871257, 0.014441216004916824] 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" 0.32539275921293415 "source-unit" "eV" "source-std-uncert-value" 0.007284326251541018 } "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" 4.8265378177165985 "source-unit" "angstrom" } "host-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-c" { "source-value" 4.8265378177165985 "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" [ "Cs" ] } } { "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" 0.4851135066871257 "source-unit" "eV" "source-std-uncert-value" 0.014441216004916824 } "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" 4.8265378177165985 "source-unit" "angstrom" } "host-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-c" { "source-value" 4.8265378177165985 "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" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.4797018792991032 "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" 4.8265378177165985 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.8265378177165985 "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" [ "Cs" ] } } ]