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: Ti hcp EAM_Dynamo_Ackland_Ti__MO_748534961139_004 [2.90936798669, 4.85969594783] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.54683993 0. 0. ] [-7.27341997 12.59793293 0. ] [ 0. 0. 24.29847974]] Unrelaxed Cell Vector: [14.54683993345, -7.273419966725, 12.597932927153632, 0.0, 0.0, 24.298479739149997] Unrelaxed Cell Energy: -1210.36905283 Energy of Unrelaxed Cell With Vacancy: -1210.36905283 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:17:13 -1204.109493 0.1595 FIRE: 1 18:17:13 -1204.111613 0.1520 FIRE: 2 18:17:13 -1204.115478 0.1379 FIRE: 3 18:17:13 -1204.120447 0.1184 FIRE: 4 18:17:13 -1204.125774 0.0954 FIRE: 5 18:17:13 -1204.130801 0.0709 FIRE: 6 18:17:13 -1204.135048 0.0457 FIRE: 7 18:17:13 -1204.138253 0.0316 FIRE: 8 18:17:13 -1204.140525 0.0275 FIRE: 9 18:17:13 -1204.141612 0.0296 FIRE: 10 18:17:13 -1204.141411 0.0330 FIRE: 11 18:17:13 -1204.141502 0.0322 FIRE: 12 18:17:13 -1204.141678 0.0305 FIRE: 13 18:17:13 -1204.141922 0.0281 FIRE: 14 18:17:13 -1204.142216 0.0250 FIRE: 15 18:17:13 -1204.142535 0.0214 FIRE: 16 18:17:13 -1204.142856 0.0176 FIRE: 17 18:17:13 -1204.143157 0.0145 FIRE: 18 18:17:13 -1204.143442 0.0108 FIRE: 19 18:17:13 -1204.143683 0.0067 FIRE: 20 18:17:13 -1204.143849 0.0062 FIRE: 21 18:17:13 -1204.143925 0.0076 FIRE: 22 18:17:13 -1204.143925 0.0111 FIRE: 23 18:17:13 -1204.143932 0.0109 FIRE: 24 18:17:13 -1204.143944 0.0106 FIRE: 25 18:17:13 -1204.143962 0.0101 FIRE: 26 18:17:13 -1204.143985 0.0095 FIRE: 27 18:17:13 -1204.144010 0.0088 FIRE: 28 18:17:13 -1204.144038 0.0080 FIRE: 29 18:17:13 -1204.144066 0.0070 FIRE: 30 18:17:13 -1204.144096 0.0059 FIRE: 31 18:17:13 -1204.144126 0.0045 FIRE: 32 18:17:13 -1204.144154 0.0030 FIRE: 33 18:17:13 -1204.144176 0.0020 FIRE: 34 18:17:13 -1204.144192 0.0019 FIRE: 35 18:17:13 -1204.144202 0.0025 FIRE: 36 18:17:13 -1204.144209 0.0030 FIRE: 37 18:17:13 -1204.144217 0.0032 FIRE: 38 18:17:13 -1204.144229 0.0032 FIRE: 39 18:17:13 -1204.144245 0.0029 FIRE: 40 18:17:13 -1204.144260 0.0022 FIRE: 41 18:17:13 -1204.144266 0.0014 FIRE: 42 18:17:13 -1204.144266 0.0013 FIRE: 43 18:17:13 -1204.144267 0.0012 FIRE: 44 18:17:13 -1204.144268 0.0011 FIRE: 45 18:17:13 -1204.144270 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.364807 Iterations: 212 Function evaluations: 447 Current VFE: -1.36480731122 Energy of Supercell: -1210.36905283 Unrelaxed Cell Volume: 4452.94216177 Current Relaxed Cell Volume: 4494.80405845 Current Relaxation Volume: -41.8618966813 Current Cell: [[ 1.48271798e+01 0.00000000e+00 0.00000000e+00] [-7.41359020e+00 1.28407149e+01 0.00000000e+00] [-1.01093558e-04 1.41893257e-04 2.36082071e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:17:17 -1206.892384 0.1768 FIRE: 1 18:17:17 -1206.894394 0.1687 FIRE: 2 18:17:17 -1206.898067 0.1527 FIRE: 3 18:17:17 -1206.902783 0.1293 FIRE: 4 18:17:17 -1206.907771 0.0997 FIRE: 5 18:17:17 -1206.912281 0.0657 FIRE: 6 18:17:17 -1206.915743 0.0411 FIRE: 7 18:17:17 -1206.917932 0.0398 FIRE: 8 18:17:17 -1206.919028 0.0311 FIRE: 9 18:17:17 -1206.919071 0.0476 FIRE: 10 18:17:17 -1206.919157 0.0464 FIRE: 11 18:17:17 -1206.919321 0.0441 FIRE: 12 18:17:17 -1206.919550 0.0407 FIRE: 13 18:17:17 -1206.919824 0.0363 FIRE: 14 18:17:17 -1206.920121 0.0311 FIRE: 15 18:17:17 -1206.920416 0.0252 FIRE: 16 18:17:17 -1206.920689 0.0190 FIRE: 17 18:17:17 -1206.920941 0.0143 FIRE: 18 18:17:18 -1206.921140 0.0088 FIRE: 19 18:17:18 -1206.921258 0.0067 FIRE: 20 18:17:18 -1206.921287 0.0121 FIRE: 21 18:17:18 -1206.921291 0.0119 FIRE: 22 18:17:18 -1206.921298 0.0116 FIRE: 23 18:17:18 -1206.921308 0.0111 FIRE: 24 18:17:18 -1206.921321 0.0104 FIRE: 25 18:17:18 -1206.921337 0.0096 FIRE: 26 18:17:18 -1206.921353 0.0087 FIRE: 27 18:17:18 -1206.921370 0.0077 FIRE: 28 18:17:18 -1206.921389 0.0065 FIRE: 29 18:17:18 -1206.921408 0.0050 FIRE: 30 18:17:18 -1206.921427 0.0034 FIRE: 31 18:17:18 -1206.921443 0.0021 FIRE: 32 18:17:18 -1206.921457 0.0023 FIRE: 33 18:17:18 -1206.921467 0.0031 FIRE: 34 18:17:18 -1206.921475 0.0038 FIRE: 35 18:17:18 -1206.921483 0.0042 FIRE: 36 18:17:18 -1206.921492 0.0042 FIRE: 37 18:17:18 -1206.921502 0.0037 FIRE: 38 18:17:18 -1206.921508 0.0025 FIRE: 39 18:17:18 -1206.921507 0.0017 FIRE: 40 18:17:18 -1206.921508 0.0016 FIRE: 41 18:17:18 -1206.921508 0.0015 FIRE: 42 18:17:18 -1206.921509 0.0013 FIRE: 43 18:17:18 -1206.921510 0.0011 FIRE: 44 18:17:18 -1206.921511 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.394050 Iterations: 193 Function evaluations: 414 Current VFE: -1.39405007545 Energy of Supercell: -1210.36905283 Unrelaxed Cell Volume: 4452.94216177 Current Relaxed Cell Volume: 4495.49042308 Current Relaxation Volume: -42.5482613141 Current Cell: [[ 1.48292242e+01 0.00000000e+00 0.00000000e+00] [-7.41461125e+00 1.28424857e+01 0.00000000e+00] [-1.03430389e-04 1.41922554e-04 2.36053017e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:17:25 -1206.921627 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.394050 Iterations: 267 Function evaluations: 520 Step Time Energy fmax FIRE: 0 18:17:34 -1206.921627 0.0008 FIRE: 1 18:17:34 -1206.921627 0.0008 FIRE: 2 18:17:34 -1206.921628 0.0007 FIRE: 3 18:17:34 -1206.921628 0.0006 FIRE: 4 18:17:34 -1206.921629 0.0005 FIRE: 5 18:17:34 -1206.921630 0.0004 FIRE: 6 18:17:34 -1206.921630 0.0004 FIRE: 7 18:17:34 -1206.921631 0.0004 FIRE: 8 18:17:34 -1206.921631 0.0003 FIRE: 9 18:17:34 -1206.921631 0.0003 FIRE: 10 18:17:34 -1206.921632 0.0002 FIRE: 11 18:17:34 -1206.921632 0.0003 FIRE: 12 18:17:34 -1206.921632 0.0003 FIRE: 13 18:17:34 -1206.921632 0.0002 FIRE: 14 18:17:34 -1206.921632 0.0002 FIRE: 15 18:17:34 -1206.921632 0.0002 FIRE: 16 18:17:34 -1206.921632 0.0001 FIRE: 17 18:17:34 -1206.921632 0.0001 FIRE: 18 18:17:34 -1206.921632 0.0001 FIRE: 19 18:17:34 -1206.921632 0.0001 Optimization terminated successfully. Current function value: -1.394055 Iterations: 303 Function evaluations: 612 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -1.39405520047 Vacancy Formation Energy (unrelaxed): 1.41808348169 Unrelaxed Cell Volume: 4452.94216177 Relaxed Cell Volume: 4495.49042308 Relaxation Volume: -42.5482613141 Relaxed Cell Vector: [14.829225296865767, -7.414612954357144, 12.842486265273585, -1.084275391919658e-06, -1.214712092333113e-06, 23.605307795099222] Unrelaxed Cell Vector: [14.54683993345, -7.273419966725, 12.597932927153632, 0.0, 0.0, 24.298479739149997] Relaxed Cell: [[ 1.48292253e+01 0.00000000e+00 0.00000000e+00] [-7.41461295e+00 1.28424863e+01 0.00000000e+00] [-1.08427539e-06 -1.21471209e-06 2.36053078e+01]] Unrelaxed Cell: [[14.54683993 0. 0. ] [-7.27341997 12.59793293 0. ] [ 0. 0. 24.29847974]] Supercell Size: 6 Unrelaxed Cell: [[17.45620792 0. 0. ] [-8.72810396 15.11751951 0. ] [ 0. 0. 29.15817569]] Unrelaxed Cell Vector: [17.45620792014, -8.72810396007, 15.117519512584359, 0.0, 0.0, 29.158175686979998] Unrelaxed Cell Energy: -2091.5177233 Energy of Unrelaxed Cell With Vacancy: -2091.5177233 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:17:44 -2085.258164 0.1595 FIRE: 1 18:17:44 -2085.260283 0.1520 FIRE: 2 18:17:44 -2085.264150 0.1379 FIRE: 3 18:17:44 -2085.269124 0.1185 FIRE: 4 18:17:44 -2085.274471 0.0955 FIRE: 5 18:17:44 -2085.279550 0.0711 FIRE: 6 18:17:44 -2085.283922 0.0462 FIRE: 7 18:17:44 -2085.287380 0.0379 FIRE: 8 18:17:44 -2085.290155 0.0321 FIRE: 9 18:17:44 -2085.292105 0.0302 FIRE: 10 18:17:44 -2085.293115 0.0294 FIRE: 11 18:17:44 -2085.293177 0.0322 FIRE: 12 18:17:44 -2085.293308 0.0313 FIRE: 13 18:17:44 -2085.293557 0.0296 FIRE: 14 18:17:44 -2085.293898 0.0271 FIRE: 15 18:17:44 -2085.294298 0.0239 FIRE: 16 18:17:44 -2085.294720 0.0203 FIRE: 17 18:17:44 -2085.295128 0.0162 FIRE: 18 18:17:44 -2085.295490 0.0123 FIRE: 19 18:17:44 -2085.295812 0.0093 FIRE: 20 18:17:44 -2085.296055 0.0060 FIRE: 21 18:17:44 -2085.296190 0.0053 FIRE: 22 18:17:44 -2085.296216 0.0093 FIRE: 23 18:17:44 -2085.296223 0.0091 FIRE: 24 18:17:44 -2085.296236 0.0089 FIRE: 25 18:17:44 -2085.296254 0.0086 FIRE: 26 18:17:44 -2085.296276 0.0081 FIRE: 27 18:17:44 -2085.296303 0.0076 FIRE: 28 18:17:44 -2085.296331 0.0069 FIRE: 29 18:17:44 -2085.296360 0.0062 FIRE: 30 18:17:44 -2085.296393 0.0053 FIRE: 31 18:17:44 -2085.296426 0.0043 FIRE: 32 18:17:44 -2085.296459 0.0030 FIRE: 33 18:17:44 -2085.296489 0.0027 FIRE: 34 18:17:44 -2085.296516 0.0026 FIRE: 35 18:17:44 -2085.296539 0.0024 FIRE: 36 18:17:44 -2085.296562 0.0026 FIRE: 37 18:17:44 -2085.296586 0.0030 FIRE: 38 18:17:44 -2085.296616 0.0031 FIRE: 39 18:17:44 -2085.296648 0.0024 FIRE: 40 18:17:44 -2085.296678 0.0018 FIRE: 41 18:17:44 -2085.296697 0.0011 FIRE: 42 18:17:44 -2085.296698 0.0022 FIRE: 43 18:17:44 -2085.296699 0.0021 FIRE: 44 18:17:44 -2085.296701 0.0019 FIRE: 45 18:17:44 -2085.296704 0.0015 FIRE: 46 18:17:44 -2085.296706 0.0011 FIRE: 47 18:17:44 -2085.296708 0.0007 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.424983 Iterations: 214 Function evaluations: 457 Current VFE: -3.42498313843 Energy of Supercell: -2091.5177233 Unrelaxed Cell Volume: 7694.68405553 Current Relaxed Cell Volume: 7769.99502347 Current Relaxation Volume: -75.3109679417 Current Cell: [[ 1.77953385e+01 0.00000000e+00 0.00000000e+00] [-8.89767031e+00 1.54112146e+01 0.00000000e+00] [ 1.13062296e-04 -7.84331717e-05 2.83320252e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:17:54 -2090.101230 0.1804 FIRE: 1 18:17:54 -2090.103365 0.1725 FIRE: 2 18:17:54 -2090.107294 0.1569 FIRE: 3 18:17:54 -2090.112403 0.1342 FIRE: 4 18:17:54 -2090.117923 0.1053 FIRE: 5 18:17:54 -2090.123089 0.0719 FIRE: 6 18:17:54 -2090.127301 0.0424 FIRE: 7 18:17:54 -2090.130256 0.0418 FIRE: 8 18:17:54 -2090.132132 0.0339 FIRE: 9 18:17:54 -2090.132873 0.0441 FIRE: 10 18:17:54 -2090.132964 0.0429 FIRE: 11 18:17:54 -2090.133138 0.0406 FIRE: 12 18:17:54 -2090.133380 0.0371 FIRE: 13 18:17:54 -2090.133670 0.0327 FIRE: 14 18:17:54 -2090.133985 0.0281 FIRE: 15 18:17:54 -2090.134299 0.0247 FIRE: 16 18:17:54 -2090.134591 0.0208 FIRE: 17 18:17:54 -2090.134865 0.0161 FIRE: 18 18:17:54 -2090.135091 0.0107 FIRE: 19 18:17:54 -2090.135247 0.0081 FIRE: 20 18:17:54 -2090.135330 0.0148 FIRE: 21 18:17:54 -2090.135366 0.0193 FIRE: 22 18:17:54 -2090.135375 0.0190 FIRE: 23 18:17:54 -2090.135392 0.0184 FIRE: 24 18:17:54 -2090.135417 0.0175 FIRE: 25 18:17:54 -2090.135447 0.0164 FIRE: 26 18:17:54 -2090.135482 0.0150 FIRE: 27 18:17:54 -2090.135519 0.0134 FIRE: 28 18:17:54 -2090.135557 0.0117 FIRE: 29 18:17:54 -2090.135598 0.0095 FIRE: 30 18:17:54 -2090.135639 0.0071 FIRE: 31 18:17:54 -2090.135677 0.0043 FIRE: 32 18:17:54 -2090.135709 0.0030 FIRE: 33 18:17:54 -2090.135734 0.0039 FIRE: 34 18:17:54 -2090.135753 0.0053 FIRE: 35 18:17:54 -2090.135772 0.0062 FIRE: 36 18:17:54 -2090.135794 0.0066 FIRE: 37 18:17:54 -2090.135821 0.0061 FIRE: 38 18:17:54 -2090.135850 0.0047 FIRE: 39 18:17:54 -2090.135870 0.0023 FIRE: 40 18:17:54 -2090.135870 0.0019 FIRE: 41 18:17:54 -2090.135871 0.0018 FIRE: 42 18:17:54 -2090.135873 0.0017 FIRE: 43 18:17:54 -2090.135875 0.0014 FIRE: 44 18:17:54 -2090.135877 0.0012 FIRE: 45 18:17:54 -2090.135879 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.459720 Iterations: 199 Function evaluations: 422 Current VFE: -3.45971951652 Energy of Supercell: -2091.5177233 Unrelaxed Cell Volume: 7694.68405553 Current Relaxed Cell Volume: 7770.81507567 Current Relaxation Volume: -76.1310201361 Current Cell: [[ 1.77969730e+01 0.00000000e+00 0.00000000e+00] [-8.89848562e+00 1.54126296e+01 0.00000000e+00] [ 1.12847796e-04 -8.02523474e-05 2.83298120e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:18:02 -2090.135967 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.459720 Iterations: 242 Function evaluations: 474 Step Time Energy fmax FIRE: 0 18:18:11 -2090.135967 0.0009 FIRE: 1 18:18:11 -2090.135967 0.0008 FIRE: 2 18:18:11 -2090.135968 0.0007 FIRE: 3 18:18:11 -2090.135968 0.0006 FIRE: 4 18:18:11 -2090.135969 0.0004 FIRE: 5 18:18:11 -2090.135970 0.0004 FIRE: 6 18:18:11 -2090.135970 0.0005 FIRE: 7 18:18:11 -2090.135970 0.0006 FIRE: 8 18:18:11 -2090.135971 0.0005 FIRE: 9 18:18:11 -2090.135971 0.0004 FIRE: 10 18:18:11 -2090.135971 0.0003 FIRE: 11 18:18:11 -2090.135972 0.0001 FIRE: 12 18:18:11 -2090.135972 0.0004 FIRE: 13 18:18:11 -2090.135972 0.0004 FIRE: 14 18:18:11 -2090.135972 0.0004 FIRE: 15 18:18:11 -2090.135972 0.0003 FIRE: 16 18:18:11 -2090.135972 0.0002 FIRE: 17 18:18:11 -2090.135972 0.0002 FIRE: 18 18:18:11 -2090.135972 0.0001 FIRE: 19 18:18:11 -2090.135972 0.0001 Optimization terminated successfully. Current function value: -3.459725 Iterations: 364 Function evaluations: 713 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -3.45972474387 Vacancy Formation Energy (unrelaxed): 1.41808348169 Unrelaxed Cell Volume: 7694.68405553 Relaxed Cell Volume: 7770.81507567 Relaxation Volume: -76.1310201361 Relaxed Cell Vector: [17.79696766587307, -8.898483341693154, 15.41262523593919, -3.567103999177451e-07, 5.746482399089237e-07, 28.329829049545417] Unrelaxed Cell Vector: [17.45620792014, -8.72810396007, 15.117519512584359, 0.0, 0.0, 29.158175686979998] Relaxed Cell: [[ 1.77969677e+01 0.00000000e+00 0.00000000e+00] [-8.89848334e+00 1.54126252e+01 0.00000000e+00] [-3.56710400e-07 5.74648240e-07 2.83298290e+01]] Unrelaxed Cell: [[17.45620792 0. 0. ] [-8.72810396 15.11751951 0. ] [ 0. 0. 29.15817569]] Supercell Size: 7 Unrelaxed Cell: [[ 20.36557591 0. 0. ] [-10.18278795 17.6371061 0. ] [ 0. 0. 34.01787163]] Unrelaxed Cell Vector: [20.36557590683, -10.182787953415, 17.637106098015085, 0.0, 0.0, 34.01787163481] Unrelaxed Cell Energy: -3321.25268098 Energy of Unrelaxed Cell With Vacancy: -3321.25268098 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:18:26 -3314.993121 0.1595 FIRE: 1 18:18:26 -3314.995241 0.1520 FIRE: 2 18:18:26 -3314.999108 0.1379 FIRE: 3 18:18:26 -3315.004082 0.1185 FIRE: 4 18:18:26 -3315.009429 0.0955 FIRE: 5 18:18:26 -3315.014511 0.0711 FIRE: 6 18:18:26 -3315.018892 0.0462 FIRE: 7 18:18:26 -3315.022376 0.0387 FIRE: 8 18:18:26 -3315.025225 0.0337 FIRE: 9 18:18:26 -3315.027356 0.0304 FIRE: 10 18:18:26 -3315.028744 0.0297 FIRE: 11 18:18:26 -3315.029459 0.0322 FIRE: 12 18:18:26 -3315.029609 0.0312 FIRE: 13 18:18:26 -3315.029896 0.0293 FIRE: 14 18:18:26 -3315.030289 0.0266 FIRE: 15 18:18:26 -3315.030752 0.0231 FIRE: 16 18:18:26 -3315.031242 0.0191 FIRE: 17 18:18:26 -3315.031718 0.0151 FIRE: 18 18:18:26 -3315.032143 0.0123 FIRE: 19 18:18:26 -3315.032523 0.0093 FIRE: 20 18:18:26 -3315.032811 0.0063 FIRE: 21 18:18:26 -3315.032976 0.0078 FIRE: 22 18:18:26 -3315.033022 0.0129 FIRE: 23 18:18:26 -3315.033030 0.0127 FIRE: 24 18:18:26 -3315.033047 0.0125 FIRE: 25 18:18:26 -3315.033070 0.0120 FIRE: 26 18:18:26 -3315.033100 0.0115 FIRE: 27 18:18:26 -3315.033135 0.0108 FIRE: 28 18:18:26 -3315.033173 0.0100 FIRE: 29 18:18:26 -3315.033213 0.0092 FIRE: 30 18:18:26 -3315.033257 0.0081 FIRE: 31 18:18:26 -3315.033304 0.0068 FIRE: 32 18:18:26 -3315.033353 0.0053 FIRE: 33 18:18:26 -3315.033400 0.0036 FIRE: 34 18:18:26 -3315.033445 0.0032 FIRE: 35 18:18:26 -3315.033488 0.0031 FIRE: 36 18:18:26 -3315.033532 0.0030 FIRE: 37 18:18:26 -3315.033583 0.0033 FIRE: 38 18:18:26 -3315.033642 0.0034 FIRE: 39 18:18:26 -3315.033709 0.0030 FIRE: 40 18:18:26 -3315.033774 0.0018 FIRE: 41 18:18:26 -3315.033823 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.304203 Iterations: 233 Function evaluations: 473 Current VFE: -6.30420284591 Energy of Supercell: -3321.25268098 Unrelaxed Cell Volume: 12218.8732919 Current Relaxed Cell Volume: 12340.955084 Current Relaxation Volume: -122.081792069 Current Cell: [[ 2.07629631e+01 0.00000000e+00 0.00000000e+00] [-1.03814828e+01 1.79812536e+01 0.00000000e+00] [ 1.14143469e-04 -7.94177664e-05 3.30551760e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:18:41 -3322.715408 0.1828 FIRE: 1 18:18:41 -3322.717639 0.1750 FIRE: 2 18:18:41 -3322.721760 0.1597 FIRE: 3 18:18:41 -3322.727153 0.1373 FIRE: 4 18:18:41 -3322.733039 0.1088 FIRE: 5 18:18:41 -3322.738632 0.0756 FIRE: 6 18:18:41 -3322.743301 0.0427 FIRE: 7 18:18:41 -3322.746699 0.0424 FIRE: 8 18:18:41 -3322.748994 0.0349 FIRE: 9 18:18:41 -3322.750110 0.0434 FIRE: 10 18:18:41 -3322.750167 0.0514 FIRE: 11 18:18:41 -3322.750297 0.0501 FIRE: 12 18:18:41 -3322.750544 0.0476 FIRE: 13 18:18:41 -3322.750886 0.0439 FIRE: 14 18:18:41 -3322.751293 0.0392 FIRE: 15 18:18:41 -3322.751728 0.0335 FIRE: 16 18:18:41 -3322.752155 0.0270 FIRE: 17 18:18:41 -3322.752540 0.0200 FIRE: 18 18:18:41 -3322.752885 0.0120 FIRE: 19 18:18:41 -3322.753143 0.0070 FIRE: 20 18:18:41 -3322.753276 0.0065 FIRE: 21 18:18:41 -3322.753284 0.0142 FIRE: 22 18:18:41 -3322.753291 0.0140 FIRE: 23 18:18:41 -3322.753304 0.0136 FIRE: 24 18:18:41 -3322.753322 0.0130 FIRE: 25 18:18:41 -3322.753345 0.0123 FIRE: 26 18:18:41 -3322.753371 0.0113 FIRE: 27 18:18:41 -3322.753400 0.0102 FIRE: 28 18:18:41 -3322.753429 0.0090 FIRE: 29 18:18:41 -3322.753462 0.0075 FIRE: 30 18:18:41 -3322.753495 0.0058 FIRE: 31 18:18:41 -3322.753528 0.0038 FIRE: 32 18:18:41 -3322.753557 0.0025 FIRE: 33 18:18:41 -3322.753582 0.0035 FIRE: 34 18:18:41 -3322.753602 0.0048 FIRE: 35 18:18:41 -3322.753620 0.0056 FIRE: 36 18:18:41 -3322.753639 0.0058 FIRE: 37 18:18:41 -3322.753664 0.0052 FIRE: 38 18:18:41 -3322.753693 0.0041 FIRE: 39 18:18:41 -3322.753721 0.0023 FIRE: 40 18:18:41 -3322.753737 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.342597 Iterations: 181 Function evaluations: 400 Current VFE: -6.34259655415 Energy of Supercell: -3321.25268098 Unrelaxed Cell Volume: 12218.8732919 Current Relaxed Cell Volume: 12341.8697267 Current Relaxation Volume: -122.996434863 Current Cell: [[ 2.07642577e+01 0.00000000e+00 0.00000000e+00] [-1.03821289e+01 1.79823755e+01 0.00000000e+00] [ 1.13330342e-04 -8.17672042e-05 3.30535025e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:18:53 -3322.753801 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.342597 Iterations: 256 Function evaluations: 502 Step Time Energy fmax FIRE: 0 18:19:08 -3322.753801 0.0010 FIRE: 1 18:19:08 -3322.753802 0.0009 FIRE: 2 18:19:08 -3322.753804 0.0008 FIRE: 3 18:19:08 -3322.753806 0.0006 FIRE: 4 18:19:08 -3322.753808 0.0004 FIRE: 5 18:19:08 -3322.753809 0.0004 FIRE: 6 18:19:08 -3322.753810 0.0004 FIRE: 7 18:19:08 -3322.753811 0.0004 FIRE: 8 18:19:08 -3322.753811 0.0004 FIRE: 9 18:19:08 -3322.753811 0.0004 FIRE: 10 18:19:08 -3322.753811 0.0004 FIRE: 11 18:19:08 -3322.753811 0.0003 FIRE: 12 18:19:08 -3322.753811 0.0003 FIRE: 13 18:19:08 -3322.753811 0.0003 FIRE: 14 18:19:08 -3322.753811 0.0002 FIRE: 15 18:19:08 -3322.753812 0.0002 FIRE: 16 18:19:08 -3322.753812 0.0002 FIRE: 17 18:19:08 -3322.753812 0.0001 FIRE: 18 18:19:08 -3322.753812 0.0002 FIRE: 19 18:19:08 -3322.753812 0.0002 Optimization terminated successfully. Current function value: -6.342607 Iterations: 306 Function evaluations: 627 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -6.3426071534 Vacancy Formation Energy (unrelaxed): 1.41808348171 Unrelaxed Cell Volume: 12218.8732919 Relaxed Cell Volume: 12341.8697267 Relaxation Volume: -122.996434863 Relaxed Cell Vector: [20.764258296402524, -10.382128713809378, 17.98237568662863, 6.066278975362861e-07, 3.355980905393822e-07, 33.05350315511165] Unrelaxed Cell Vector: [20.36557590683, -10.182787953415, 17.637106098015085, 0.0, 0.0, 34.01787163481] Relaxed Cell: [[ 2.07642583e+01 0.00000000e+00 0.00000000e+00] [-1.03821287e+01 1.79823757e+01 0.00000000e+00] [ 6.06627898e-07 3.35598091e-07 3.30535032e+01]] Unrelaxed Cell: [[ 20.36557591 0. 0. ] [-10.18278795 17.6371061 0. ] [ 0. 0. 34.01787163]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.4180834816881998, 1.4180834816897914, 1.4180834817098003] Formation Energy By Size: [-1.3940552004673918, -3.4597247438696286, -6.3426071534017865] Relaxation Volume By Size: [-42.54826131408936, -76.13102013605749, -122.9964348634785] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.41808348 1.41808348] Fitting Results: (array([ 1.41808348e+00, -4.72373531e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-1.3940552 -3.45972474] Fitting Results: (array([ -6.29718291, 612.89096343]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-42.54826131 -76.13102014] Fitting Results: (array([-122.26118335, 9964.11525487]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.41808348 1.41808348] Fitting Results: (array([ 1.41808348e+00, -1.16728026e-08]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-3.45972474 -6.34260715] Fitting Results: (array([ -11.24577724, 1681.78733825]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ -76.13102014 -122.99643486] Fitting Results: (array([ -202.7045418 , 27339.88067973]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.41808348 1.41808348 1.41808348] Fitting Results: (array([ 1.41808348e+00, -3.72325109e-09]), array([1.04290422e-22]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-1.3940552 -3.45972474 -6.34260715] Fitting Results: (array([ -8.51562573, 923.1530929 ]), array([0.94983452]), 2, array([1.73207406, 0.00365829])) 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: [ -42.54826131 -76.13102014 -122.99643486] Fitting Results: (array([ -158.32374561, 15007.67430219]), array([250.99474692]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.41808348 1.41808348 1.41808348] Fitting Results: (array([ 1.41808348e+00, -7.17434696e-08, 2.89971135e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-1.3940552 -3.45972474 -6.34260715] Fitting Results: (array([-1.64338197e+01, 7.41457424e+03, -2.76730184e+04]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ -42.54826131 -76.13102014 -122.99643486] Fitting Results: (array([-2.87040321e+02, 1.20530916e+05, -4.49847045e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.41808348 1.41808348 1.41808348] Fitting Results: (array([ 1.41808348e+00, -3.90752878e-08, 6.79766686e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-1.3940552 -3.45972474 -6.34260715] Fitting Results: (array([-1.50102373e+01, 4.29692877e+03, -6.48726502e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ -42.54826131 -76.13102014 -122.99643486] Fitting Results: (array([-2.63898850e+02, 6.98510961e+04, -1.05455681e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.41808348 1.41808348 1.41808348] Fitting Results: (array([ 1.41808348e+00, -2.82931349e-08, 2.20283253e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-1.3940552 -3.45972474 -6.34260715] Fitting Results: (array([-1.40832740e+01, 3.26794802e+03, -2.10224459e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ -42.54826131 -76.13102014 -122.99643486] Fitting Results: (array([-2.48830321e+02, 5.31241911e+04, -3.41736671e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.418083481691978, 1.418083481743832]) list([1.4180834817152237]) list([1.4180834817981938]) list([1.4180834817832768]) list([1.4180834817735644])] Formation Energy Fits By Size: [list([-6.2971829078836885, -11.245777235755693]) list([-8.515625728855731]) list([-16.43381967626665]) list([-15.010237270912192]) list([-14.08327398338871])] Relaxation Volume Fits By Size: [list([-122.26118335304663, -202.70454180145438]) list([-158.32374561231595]) list([-287.0403208199461]) list([-263.8988503078502]) list([-248.83032072829337])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.418083481743832 "source-unit" "eV" "source-std-uncert-value" 1.0599253528337866e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.90936798669 "source-unit" "angstrom" } "host-b" { "source-value" 2.90936798669 "source-unit" "angstrom" } "host-c" { "source-value" 4.85969594783 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.841476211338926 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.90936798669 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.90936798669 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.85969594783 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } { "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" -11.245777235755693 "source-unit" "eV" "source-std-uncert-value" 5.1880424405217855 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.90936798669 "source-unit" "angstrom" } "host-b" { "source-value" 2.90936798669 "source-unit" "angstrom" } "host-c" { "source-value" 4.85969594783 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.841476211338926 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.90936798669 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.90936798669 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.85969594783 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -202.70454180145438 "source-unit" "angstrom^3" "source-std-uncert-value" 84.3357790217406 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.90936798669 "source-unit" "angstrom" } "host-b" { "source-value" 2.90936798669 "source-unit" "angstrom" } "host-c" { "source-value" 4.85969594783 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } ]