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: Zn hcp Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_001 [2.81055854257, 4.7178366788299995] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.05279271 0. 0. ] [-7.02639636 12.17007548 0. ] [ 0. 0. 23.58918339]] Unrelaxed Cell Vector: [14.05279271285, -7.026396356425, 12.170075483444938, 0.0, 0.0, 23.589183394149998] Unrelaxed Cell Energy: -329.832407857 Energy of Unrelaxed Cell With Vacancy: -329.832407857 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:46:55 -327.829614 0.4044 FIRE: 1 00:46:55 -327.842460 0.3619 FIRE: 2 00:46:55 -327.863111 0.2826 FIRE: 3 00:46:55 -327.883804 0.1789 FIRE: 4 00:46:55 -327.897678 0.0784 FIRE: 5 00:46:55 -327.902141 0.0764 FIRE: 6 00:46:55 -327.902500 0.0720 FIRE: 7 00:46:55 -327.903159 0.0635 FIRE: 8 00:46:55 -327.904014 0.0513 FIRE: 9 00:46:55 -327.904933 0.0365 FIRE: 10 00:46:55 -327.905784 0.0291 FIRE: 11 00:46:55 -327.906465 0.0235 FIRE: 12 00:46:55 -327.906929 0.0174 FIRE: 13 00:46:55 -327.907216 0.0298 FIRE: 14 00:46:55 -327.907375 0.0389 FIRE: 15 00:46:55 -327.907507 0.0419 FIRE: 16 00:46:55 -327.907707 0.0382 FIRE: 17 00:46:55 -327.907994 0.0279 FIRE: 18 00:46:55 -327.908276 0.0222 FIRE: 19 00:46:55 -327.908391 0.0207 FIRE: 20 00:46:55 -327.908411 0.0200 FIRE: 21 00:46:55 -327.908450 0.0188 FIRE: 22 00:46:55 -327.908501 0.0170 FIRE: 23 00:46:55 -327.908557 0.0148 FIRE: 24 00:46:55 -327.908611 0.0122 FIRE: 25 00:46:55 -327.908659 0.0095 FIRE: 26 00:46:55 -327.908695 0.0067 FIRE: 27 00:46:55 -327.908722 0.0077 FIRE: 28 00:46:55 -327.908740 0.0077 FIRE: 29 00:46:55 -327.908748 0.0062 FIRE: 30 00:46:55 -327.908749 0.0060 FIRE: 31 00:46:55 -327.908751 0.0057 FIRE: 32 00:46:55 -327.908754 0.0053 FIRE: 33 00:46:55 -327.908758 0.0047 FIRE: 34 00:46:55 -327.908762 0.0041 FIRE: 35 00:46:55 -327.908766 0.0034 FIRE: 36 00:46:55 -327.908770 0.0027 FIRE: 37 00:46:55 -327.908773 0.0021 FIRE: 38 00:46:55 -327.908777 0.0019 FIRE: 39 00:46:55 -327.908780 0.0020 FIRE: 40 00:46:55 -327.908782 0.0023 FIRE: 41 00:46:55 -327.908783 0.0025 FIRE: 42 00:46:55 -327.908784 0.0023 FIRE: 43 00:46:55 -327.908786 0.0020 FIRE: 44 00:46:55 -327.908787 0.0018 FIRE: 45 00:46:55 -327.908789 0.0015 FIRE: 46 00:46:55 -327.908790 0.0022 FIRE: 47 00:46:55 -327.908790 0.0027 FIRE: 48 00:46:55 -327.908791 0.0026 FIRE: 49 00:46:55 -327.908791 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.806865 Iterations: 228 Function evaluations: 460 Current VFE: -0.806864906285 Energy of Supercell: -329.832407857 Unrelaxed Cell Volume: 4034.30584011 Current Relaxed Cell Volume: 4023.42125784 Current Relaxation Volume: 10.8845822729 Current Cell: [[ 1.41691034e+01 0.00000000e+00 0.00000000e+00] [-7.08455163e+00 1.22708034e+01 0.00000000e+00] [ 1.28122013e-04 -3.12177027e-05 2.31408943e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:47:00 -329.319943 0.1223 FIRE: 1 00:47:00 -329.321089 0.1059 FIRE: 2 00:47:00 -329.322859 0.0782 FIRE: 3 00:47:00 -329.324562 0.0520 FIRE: 4 00:47:00 -329.325790 0.0464 FIRE: 5 00:47:00 -329.326579 0.0523 FIRE: 6 00:47:00 -329.327108 0.0490 FIRE: 7 00:47:00 -329.327411 0.0345 FIRE: 8 00:47:00 -329.327475 0.0496 FIRE: 9 00:47:00 -329.327531 0.0478 FIRE: 10 00:47:00 -329.327636 0.0442 FIRE: 11 00:47:00 -329.327774 0.0390 FIRE: 12 00:47:00 -329.327929 0.0327 FIRE: 13 00:47:00 -329.328082 0.0255 FIRE: 14 00:47:00 -329.328218 0.0181 FIRE: 15 00:47:00 -329.328327 0.0115 FIRE: 16 00:47:00 -329.328411 0.0090 FIRE: 17 00:47:00 -329.328460 0.0073 FIRE: 18 00:47:00 -329.328471 0.0069 FIRE: 19 00:47:00 -329.328473 0.0068 FIRE: 20 00:47:00 -329.328477 0.0067 FIRE: 21 00:47:00 -329.328483 0.0065 FIRE: 22 00:47:00 -329.328491 0.0062 FIRE: 23 00:47:00 -329.328499 0.0058 FIRE: 24 00:47:00 -329.328508 0.0055 FIRE: 25 00:47:00 -329.328517 0.0050 FIRE: 26 00:47:00 -329.328527 0.0045 FIRE: 27 00:47:00 -329.328537 0.0038 FIRE: 28 00:47:00 -329.328547 0.0031 FIRE: 29 00:47:00 -329.328556 0.0041 FIRE: 30 00:47:00 -329.328564 0.0048 FIRE: 31 00:47:00 -329.328571 0.0050 FIRE: 32 00:47:00 -329.328578 0.0047 FIRE: 33 00:47:00 -329.328586 0.0040 FIRE: 34 00:47:00 -329.328595 0.0036 FIRE: 35 00:47:00 -329.328605 0.0032 FIRE: 36 00:47:00 -329.328613 0.0018 FIRE: 37 00:47:00 -329.328616 0.0013 FIRE: 38 00:47:00 -329.328616 0.0012 FIRE: 39 00:47:00 -329.328616 0.0011 FIRE: 40 00:47:00 -329.328617 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.815595 Iterations: 211 Function evaluations: 423 Current VFE: -0.815595208329 Energy of Supercell: -329.832407857 Unrelaxed Cell Volume: 4034.30584011 Current Relaxed Cell Volume: 4023.30375747 Current Relaxation Volume: 11.0020826416 Current Cell: [[ 1.41697833e+01 0.00000000e+00 0.00000000e+00] [-7.08489190e+00 1.22713921e+01 0.00000000e+00] [ 1.28441287e-04 -3.20369435e-05 2.31379981e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:47:05 -329.328673 0.0012 FIRE: 1 00:47:05 -329.328674 0.0010 FIRE: 2 00:47:05 -329.328674 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.815596 Iterations: 291 Function evaluations: 533 Current VFE: -0.815596161692 Energy of Supercell: -329.832407857 Unrelaxed Cell Volume: 4034.30584011 Current Relaxed Cell Volume: 4023.30336968 Current Relaxation Volume: 11.0024704303 Current Cell: [[ 1.41697840e+01 0.00000000e+00 0.00000000e+00] [-7.08489219e+00 1.22713932e+01 0.00000000e+00] [ 1.86920281e-06 1.44295524e-07 2.31379927e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 00:47:12 -329.328674 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.815596 Iterations: 154 Function evaluations: 334 Step Time Energy fmax FIRE: 0 00:47:15 -329.328674 0.0007 FIRE: 1 00:47:15 -329.328675 0.0007 FIRE: 2 00:47:15 -329.328675 0.0005 FIRE: 3 00:47:15 -329.328675 0.0004 FIRE: 4 00:47:15 -329.328675 0.0003 FIRE: 5 00:47:15 -329.328676 0.0003 FIRE: 6 00:47:15 -329.328676 0.0004 FIRE: 7 00:47:15 -329.328676 0.0004 FIRE: 8 00:47:15 -329.328676 0.0004 FIRE: 9 00:47:15 -329.328676 0.0003 FIRE: 10 00:47:15 -329.328676 0.0003 FIRE: 11 00:47:15 -329.328676 0.0003 FIRE: 12 00:47:15 -329.328676 0.0002 FIRE: 13 00:47:15 -329.328676 0.0002 FIRE: 14 00:47:15 -329.328676 0.0001 FIRE: 15 00:47:15 -329.328676 0.0001 FIRE: 16 00:47:15 -329.328676 0.0001 FIRE: 17 00:47:15 -329.328676 0.0001 FIRE: 18 00:47:15 -329.328676 0.0001 FIRE: 19 00:47:15 -329.328676 0.0001 Optimization terminated successfully. Current function value: -0.815598 Iterations: 235 Function evaluations: 501 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.815597504949 Vacancy Formation Energy (unrelaxed): 0.683464271467 Unrelaxed Cell Volume: 4034.30584011 Relaxed Cell Volume: 4023.30336968 Relaxation Volume: 11.0024704303 Relaxed Cell Vector: [14.169787359020644, -7.084893532177321, 12.271395804736766, 1.858230431202604e-06, 1.4868036324528573e-07, 23.137975568635298] Unrelaxed Cell Vector: [14.05279271285, -7.026396356425, 12.170075483444938, 0.0, 0.0, 23.589183394149998] Relaxed Cell: [[ 1.41697874e+01 0.00000000e+00 0.00000000e+00] [-7.08489353e+00 1.22713958e+01 0.00000000e+00] [ 1.85823043e-06 1.48680363e-07 2.31379756e+01]] Unrelaxed Cell: [[14.05279271 0. 0. ] [-7.02639636 12.17007548 0. ] [ 0. 0. 23.58918339]] Supercell Size: 6 Unrelaxed Cell: [[16.86335126 0. 0. ] [-8.43167563 14.60409058 0. ] [ 0. 0. 28.30702007]] Unrelaxed Cell Vector: [16.86335125542, -8.43167562771, 14.604090580133924, 0.0, 0.0, 28.307020072979995] Unrelaxed Cell Energy: -569.950400777 Energy of Unrelaxed Cell With Vacancy: -569.950400777 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:47:21 -567.947607 0.4044 FIRE: 1 00:47:21 -567.960466 0.3621 FIRE: 2 00:47:21 -567.981252 0.2836 FIRE: 3 00:47:21 -568.002441 0.1815 FIRE: 4 00:47:21 -568.017523 0.1059 FIRE: 5 00:47:21 -568.024155 0.0854 FIRE: 6 00:47:21 -568.024466 0.1184 FIRE: 7 00:47:21 -568.025026 0.1130 FIRE: 8 00:47:21 -568.026060 0.1025 FIRE: 9 00:47:21 -568.027413 0.0874 FIRE: 10 00:47:21 -568.028884 0.0686 FIRE: 11 00:47:21 -568.030263 0.0477 FIRE: 12 00:47:21 -568.031368 0.0313 FIRE: 13 00:47:21 -568.032082 0.0181 FIRE: 14 00:47:21 -568.032397 0.0215 FIRE: 15 00:47:21 -568.032329 0.0393 FIRE: 16 00:47:21 -568.032350 0.0387 FIRE: 17 00:47:21 -568.032391 0.0375 FIRE: 18 00:47:21 -568.032450 0.0357 FIRE: 19 00:47:21 -568.032524 0.0333 FIRE: 20 00:47:21 -568.032607 0.0305 FIRE: 21 00:47:21 -568.032697 0.0272 FIRE: 22 00:47:21 -568.032788 0.0237 FIRE: 23 00:47:21 -568.032885 0.0195 FIRE: 24 00:47:21 -568.032982 0.0148 FIRE: 25 00:47:21 -568.033071 0.0100 FIRE: 26 00:47:21 -568.033146 0.0065 FIRE: 27 00:47:21 -568.033203 0.0068 FIRE: 28 00:47:21 -568.033247 0.0094 FIRE: 29 00:47:21 -568.033291 0.0116 FIRE: 30 00:47:21 -568.033346 0.0121 FIRE: 31 00:47:21 -568.033421 0.0108 FIRE: 32 00:47:21 -568.033508 0.0084 FIRE: 33 00:47:21 -568.033585 0.0044 FIRE: 34 00:47:21 -568.033620 0.0050 FIRE: 35 00:47:21 -568.033622 0.0047 FIRE: 36 00:47:21 -568.033625 0.0042 FIRE: 37 00:47:21 -568.033629 0.0034 FIRE: 38 00:47:21 -568.033634 0.0025 FIRE: 39 00:47:21 -568.033638 0.0016 FIRE: 40 00:47:21 -568.033642 0.0015 FIRE: 41 00:47:21 -568.033645 0.0014 FIRE: 42 00:47:21 -568.033647 0.0019 FIRE: 43 00:47:21 -568.033649 0.0022 FIRE: 44 00:47:21 -568.033650 0.0021 FIRE: 45 00:47:21 -568.033653 0.0017 FIRE: 46 00:47:21 -568.033656 0.0011 FIRE: 47 00:47:21 -568.033658 0.0011 FIRE: 48 00:47:21 -568.033660 0.0012 FIRE: 49 00:47:21 -568.033661 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.840178 Iterations: 215 Function evaluations: 446 Current VFE: -1.84017752653 Energy of Supercell: -569.950400777 Unrelaxed Cell Volume: 6971.28049171 Current Relaxed Cell Volume: 6955.04937624 Current Relaxation Volume: 16.2311154697 Current Cell: [[ 1.70052026e+01 0.00000000e+00 0.00000000e+00] [-8.50260095e+00 1.47269375e+01 0.00000000e+00] [-4.52004794e-05 1.32707439e-04 2.77719237e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:47:29 -570.471249 0.1193 FIRE: 1 00:47:29 -570.472406 0.1030 FIRE: 2 00:47:29 -570.474201 0.0757 FIRE: 3 00:47:29 -570.475948 0.0506 FIRE: 4 00:47:29 -570.477246 0.0464 FIRE: 5 00:47:29 -570.478127 0.0526 FIRE: 6 00:47:29 -570.478753 0.0486 FIRE: 7 00:47:29 -570.479133 0.0344 FIRE: 8 00:47:29 -570.479233 0.0502 FIRE: 9 00:47:29 -570.479286 0.0483 FIRE: 10 00:47:29 -570.479385 0.0446 FIRE: 11 00:47:29 -570.479516 0.0394 FIRE: 12 00:47:30 -570.479663 0.0329 FIRE: 13 00:47:30 -570.479809 0.0257 FIRE: 14 00:47:30 -570.479941 0.0182 FIRE: 15 00:47:30 -570.480049 0.0116 FIRE: 16 00:47:30 -570.480139 0.0097 FIRE: 17 00:47:30 -570.480200 0.0076 FIRE: 18 00:47:30 -570.480230 0.0070 FIRE: 19 00:47:30 -570.480229 0.0102 FIRE: 20 00:47:30 -570.480232 0.0101 FIRE: 21 00:47:30 -570.480238 0.0097 FIRE: 22 00:47:30 -570.480247 0.0093 FIRE: 23 00:47:30 -570.480259 0.0087 FIRE: 24 00:47:30 -570.480271 0.0079 FIRE: 25 00:47:30 -570.480285 0.0071 FIRE: 26 00:47:30 -570.480298 0.0062 FIRE: 27 00:47:30 -570.480313 0.0052 FIRE: 28 00:47:30 -570.480327 0.0041 FIRE: 29 00:47:30 -570.480340 0.0030 FIRE: 30 00:47:30 -570.480351 0.0028 FIRE: 31 00:47:30 -570.480359 0.0041 FIRE: 32 00:47:30 -570.480366 0.0051 FIRE: 33 00:47:30 -570.480373 0.0057 FIRE: 34 00:47:30 -570.480381 0.0057 FIRE: 35 00:47:30 -570.480393 0.0049 FIRE: 36 00:47:30 -570.480406 0.0034 FIRE: 37 00:47:30 -570.480417 0.0013 FIRE: 38 00:47:30 -570.480422 0.0013 FIRE: 39 00:47:30 -570.480423 0.0013 FIRE: 40 00:47:30 -570.480423 0.0011 FIRE: 41 00:47:30 -570.480424 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.849389 Iterations: 364 Function evaluations: 661 Current VFE: -1.84938934654 Energy of Supercell: -569.950400777 Unrelaxed Cell Volume: 6971.28049171 Current Relaxed Cell Volume: 6954.96443748 Current Relaxation Volume: 16.3160542319 Current Cell: [[ 1.70057440e+01 0.00000000e+00 0.00000000e+00] [-8.50287201e+00 1.47274064e+01 0.00000000e+00] [-7.48800343e-05 1.96537375e-05 2.77698161e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:47:42 -570.480460 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.849389 Iterations: 292 Function evaluations: 554 Step Time Energy fmax FIRE: 0 00:48:01 -570.480460 0.0010 FIRE: 1 00:48:01 -570.480461 0.0008 FIRE: 2 00:48:01 -570.480462 0.0006 FIRE: 3 00:48:01 -570.480462 0.0004 FIRE: 4 00:48:01 -570.480463 0.0003 FIRE: 5 00:48:01 -570.480463 0.0005 FIRE: 6 00:48:01 -570.480463 0.0005 FIRE: 7 00:48:01 -570.480463 0.0005 FIRE: 8 00:48:01 -570.480463 0.0004 FIRE: 9 00:48:01 -570.480463 0.0003 FIRE: 10 00:48:01 -570.480463 0.0003 FIRE: 11 00:48:01 -570.480463 0.0002 FIRE: 12 00:48:01 -570.480463 0.0002 FIRE: 13 00:48:01 -570.480463 0.0002 FIRE: 14 00:48:01 -570.480463 0.0001 FIRE: 15 00:48:01 -570.480463 0.0002 FIRE: 16 00:48:01 -570.480463 0.0002 FIRE: 17 00:48:01 -570.480463 0.0002 FIRE: 18 00:48:01 -570.480463 0.0002 FIRE: 19 00:48:01 -570.480463 0.0001 Optimization terminated successfully. Current function value: -1.849392 Iterations: 321 Function evaluations: 643 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -1.84939225198 Vacancy Formation Energy (unrelaxed): 0.683464271467 Unrelaxed Cell Volume: 6971.28049171 Relaxed Cell Volume: 6954.96443748 Relaxation Volume: 16.3160542319 Relaxed Cell Vector: [17.005743218584346, -8.502872187098948, 14.727405691113876, 2.5211216150793194e-07, 1.3650582454786815e-07, 27.769816451131604] Unrelaxed Cell Vector: [16.86335125542, -8.43167562771, 14.604090580133924, 0.0, 0.0, 28.307020072979995] Relaxed Cell: [[ 1.70057432e+01 0.00000000e+00 0.00000000e+00] [-8.50287219e+00 1.47274057e+01 0.00000000e+00] [ 2.52112162e-07 1.36505825e-07 2.77698165e+01]] Unrelaxed Cell: [[16.86335126 0. 0. ] [-8.43167563 14.60409058 0. ] [ 0. 0. 28.30702007]] Supercell Size: 7 Unrelaxed Cell: [[19.6739098 0. 0. ] [-9.8369549 17.03810568 0. ] [ 0. 0. 33.02485675]] Unrelaxed Cell Vector: [19.67390979799, -9.836954898995, 17.038105676822912, 0.0, 0.0, 33.02485675181] Unrelaxed Cell Energy: -905.060127159 Energy of Unrelaxed Cell With Vacancy: -905.060127159 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:48:23 -903.057333 0.4044 FIRE: 1 00:48:23 -903.070193 0.3621 FIRE: 2 00:48:23 -903.090989 0.2836 FIRE: 3 00:48:23 -903.112241 0.1817 FIRE: 4 00:48:23 -903.127557 0.1112 FIRE: 5 00:48:24 -903.134807 0.0952 FIRE: 6 00:48:24 -903.136264 0.1169 FIRE: 7 00:48:24 -903.136882 0.1113 FIRE: 8 00:48:24 -903.138028 0.1005 FIRE: 9 00:48:24 -903.139532 0.0849 FIRE: 10 00:48:24 -903.141182 0.0655 FIRE: 11 00:48:24 -903.142750 0.0479 FIRE: 12 00:48:24 -903.144036 0.0315 FIRE: 13 00:48:24 -903.144910 0.0184 FIRE: 14 00:48:24 -903.145360 0.0272 FIRE: 15 00:48:24 -903.145379 0.0460 FIRE: 16 00:48:24 -903.145402 0.0454 FIRE: 17 00:48:24 -903.145445 0.0441 FIRE: 18 00:48:24 -903.145508 0.0422 FIRE: 19 00:48:24 -903.145586 0.0398 FIRE: 20 00:48:24 -903.145675 0.0369 FIRE: 21 00:48:24 -903.145772 0.0335 FIRE: 22 00:48:24 -903.145871 0.0298 FIRE: 23 00:48:24 -903.145978 0.0255 FIRE: 24 00:48:24 -903.146089 0.0206 FIRE: 25 00:48:24 -903.146195 0.0155 FIRE: 26 00:48:24 -903.146292 0.0108 FIRE: 27 00:48:24 -903.146377 0.0098 FIRE: 28 00:48:24 -903.146454 0.0113 FIRE: 29 00:48:24 -903.146533 0.0119 FIRE: 30 00:48:24 -903.146626 0.0122 FIRE: 31 00:48:24 -903.146737 0.0115 FIRE: 32 00:48:24 -903.146855 0.0091 FIRE: 33 00:48:24 -903.146955 0.0050 FIRE: 34 00:48:24 -903.147008 0.0052 FIRE: 35 00:48:24 -903.147009 0.0071 FIRE: 36 00:48:25 -903.147013 0.0068 FIRE: 37 00:48:25 -903.147021 0.0062 FIRE: 38 00:48:25 -903.147032 0.0055 FIRE: 39 00:48:25 -903.147043 0.0045 FIRE: 40 00:48:25 -903.147053 0.0034 FIRE: 41 00:48:25 -903.147061 0.0022 FIRE: 42 00:48:25 -903.147067 0.0024 FIRE: 43 00:48:25 -903.147070 0.0034 FIRE: 44 00:48:25 -903.147073 0.0040 FIRE: 45 00:48:25 -903.147077 0.0041 FIRE: 46 00:48:25 -903.147083 0.0036 FIRE: 47 00:48:25 -903.147089 0.0023 FIRE: 48 00:48:25 -903.147094 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.280513 Iterations: 234 Function evaluations: 474 Current VFE: -3.28051307076 Energy of Supercell: -905.060127159 Unrelaxed Cell Volume: 11070.1352253 Current Relaxed Cell Volume: 11046.5037747 Current Relaxation Volume: 23.6314505841 Current Cell: [[ 1.98408621e+01 0.00000000e+00 0.00000000e+00] [-9.92043113e+00 1.71826911e+01 0.00000000e+00] [-5.39905102e-05 1.28415091e-04 3.24020975e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:48:49 -907.021311 0.1170 FIRE: 1 00:48:49 -907.022473 0.1009 FIRE: 2 00:48:49 -907.024279 0.0741 FIRE: 3 00:48:49 -907.026048 0.0502 FIRE: 4 00:48:49 -907.027384 0.0471 FIRE: 5 00:48:49 -907.028320 0.0530 FIRE: 6 00:48:49 -907.029011 0.0484 FIRE: 7 00:48:49 -907.029452 0.0345 FIRE: 8 00:48:49 -907.029598 0.0506 FIRE: 9 00:48:49 -907.029650 0.0487 FIRE: 10 00:48:50 -907.029747 0.0449 FIRE: 11 00:48:50 -907.029875 0.0396 FIRE: 12 00:48:50 -907.030017 0.0330 FIRE: 13 00:48:50 -907.030159 0.0257 FIRE: 14 00:48:50 -907.030287 0.0181 FIRE: 15 00:48:50 -907.030393 0.0116 FIRE: 16 00:48:50 -907.030482 0.0101 FIRE: 17 00:48:50 -907.030546 0.0079 FIRE: 18 00:48:50 -907.030584 0.0071 FIRE: 19 00:48:50 -907.030595 0.0099 FIRE: 20 00:48:50 -907.030598 0.0098 FIRE: 21 00:48:50 -907.030604 0.0095 FIRE: 22 00:48:50 -907.030614 0.0091 FIRE: 23 00:48:50 -907.030625 0.0085 FIRE: 24 00:48:50 -907.030638 0.0078 FIRE: 25 00:48:50 -907.030652 0.0070 FIRE: 26 00:48:50 -907.030666 0.0062 FIRE: 27 00:48:50 -907.030681 0.0052 FIRE: 28 00:48:50 -907.030696 0.0042 FIRE: 29 00:48:50 -907.030710 0.0032 FIRE: 30 00:48:50 -907.030723 0.0033 FIRE: 31 00:48:50 -907.030733 0.0046 FIRE: 32 00:48:51 -907.030743 0.0056 FIRE: 33 00:48:51 -907.030753 0.0061 FIRE: 34 00:48:51 -907.030766 0.0060 FIRE: 35 00:48:51 -907.030782 0.0051 FIRE: 36 00:48:51 -907.030798 0.0035 FIRE: 37 00:48:51 -907.030812 0.0013 FIRE: 38 00:48:51 -907.030819 0.0012 FIRE: 39 00:48:51 -907.030820 0.0026 FIRE: 40 00:48:51 -907.030821 0.0025 FIRE: 41 00:48:51 -907.030822 0.0023 FIRE: 42 00:48:51 -907.030824 0.0020 FIRE: 43 00:48:51 -907.030825 0.0016 FIRE: 44 00:48:51 -907.030827 0.0011 FIRE: 45 00:48:51 -907.030827 0.0006 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.290054 Iterations: 182 Function evaluations: 399 Current VFE: -3.29005448024 Energy of Supercell: -905.060127159 Unrelaxed Cell Volume: 11070.1352253 Current Relaxed Cell Volume: 11046.4359398 Current Relaxation Volume: 23.6992854827 Current Cell: [[ 1.98412891e+01 0.00000000e+00 0.00000000e+00] [-9.92064454e+00 1.71830603e+01 0.00000000e+00] [-5.52141881e-05 1.27324409e-04 3.24005050e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:49:09 -907.030852 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.290055 Iterations: 277 Function evaluations: 527 Step Time Energy fmax FIRE: 0 00:49:27 -907.030852 0.0006 FIRE: 1 00:49:27 -907.030852 0.0006 FIRE: 2 00:49:27 -907.030852 0.0006 FIRE: 3 00:49:27 -907.030853 0.0005 FIRE: 4 00:49:27 -907.030853 0.0004 FIRE: 5 00:49:27 -907.030854 0.0003 FIRE: 6 00:49:27 -907.030854 0.0002 FIRE: 7 00:49:27 -907.030854 0.0002 FIRE: 8 00:49:27 -907.030855 0.0002 FIRE: 9 00:49:27 -907.030855 0.0001 FIRE: 10 00:49:27 -907.030855 0.0001 FIRE: 11 00:49:27 -907.030855 0.0001 FIRE: 12 00:49:27 -907.030855 0.0001 FIRE: 13 00:49:27 -907.030855 0.0001 FIRE: 14 00:49:27 -907.030855 0.0001 FIRE: 15 00:49:27 -907.030855 0.0001 FIRE: 16 00:49:27 -907.030855 0.0001 FIRE: 17 00:49:27 -907.030855 0.0001 FIRE: 18 00:49:27 -907.030855 0.0001 FIRE: 19 00:49:27 -907.030855 0.0001 Optimization terminated successfully. Current function value: -3.290058 Iterations: 342 Function evaluations: 681 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -3.29005758611 Vacancy Formation Energy (unrelaxed): 0.683464271468 Unrelaxed Cell Volume: 11070.1352253 Relaxed Cell Volume: 11046.4359398 Relaxation Volume: 23.6992854827 Relaxed Cell Vector: [19.84128709449318, -9.920643129942635, 17.18305886028895, -1.519478109121551e-06, -2.7128177773352113e-07, 32.400510769364686] Unrelaxed Cell Vector: [19.67390979799, -9.836954898995, 17.038105676822912, 0.0, 0.0, 33.02485675181] Relaxed Cell: [[ 1.98412871e+01 0.00000000e+00 0.00000000e+00] [-9.92064313e+00 1.71830589e+01 0.00000000e+00] [-1.51947811e-06 -2.71281778e-07 3.24005108e+01]] Unrelaxed Cell: [[19.6739098 0. 0. ] [-9.8369549 17.03810568 0. ] [ 0. 0. 33.02485675]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.6834642714673009, 0.6834642714673009, 0.6834642714675283] Formation Energy By Size: [-0.8155975049493804, -1.8493922519837724, -3.290057586109924] Relaxation Volume By Size: [11.00247043033005, 16.316054231931957, 23.69928548266762] [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: [0.68346427 0.68346427] Fitting Results: (array([6.83464271e-01, 6.13317367e-19]), 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: [-0.8155975 -1.84939225] Fitting Results: (array([ -3.26943998, 306.73030956]), 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: [11.00247043 16.31605423] Fitting Results: (array([ 23.61493308, -1576.55783124]), 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: [0.68346427 0.68346427] Fitting Results: (array([ 6.83464271e-01, -1.32628830e-10]), 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: [-1.84939225 -3.29005759] Fitting Results: (array([ -5.74032304, 840.44104941]), 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: [16.31605423 23.69928548] Fitting Results: (array([ 36.25659218, -4307.1561961 ]), 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: [0.68346427 0.68346427 0.68346427] Fitting Results: (array([ 6.83464271e-01, -3.84931169e-11]), array([1.46292688e-26]), 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: [-0.8155975 -1.84939225 -3.29005759] Fitting Results: (array([ -4.37713086, 461.64731982]), array([0.23680378]), 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: [11.00247043 16.31605423 23.69928548] Fitting Results: (array([ 29.28215816, -2369.15221491]), array([6.19858262]), 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: [0.68346427 0.68346427 0.68346427] Fitting Results: (array([ 6.83464271e-01, -8.44107332e-10, 3.43434457e-09]), 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: [-0.8155975 -1.84939225 -3.29005759] Fitting Results: (array([-8.33076495e+00, 3.70287936e+03, -1.38174172e+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: [11.00247043 16.31605423 23.69928548] Fitting Results: (array([ 4.95099445e+01, -1.89521105e+04, 7.06933811e+04]), 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: [0.68346427 0.68346427 0.68346427] Fitting Results: (array([ 6.83464271e-01, -4.57193675e-10, 8.05098422e-09]), 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: [-0.8155975 -1.84939225 -3.29005759] Fitting Results: (array([-7.61995590e+00, 2.14620754e+03, -3.23915685e+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: [11.00247043 16.31605423 23.69928548] Fitting Results: (array([ 4.58732666e+01, -1.09877859e+04, 1.65723410e+05]), 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: [0.68346427 0.68346427 0.68346427] Fitting Results: (array([ 6.83464271e-01, -3.29492588e-10, 2.60897897e-08]), 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: [-0.8155975 -1.84939225 -3.29005759] Fitting Results: (array([-7.15711378e+00, 1.63242707e+03, -1.04967193e+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: [11.00247043 16.31605423 23.69928548] Fitting Results: (array([ 4.35052499e+01, -8.35915587e+03, 5.37038555e+05]), 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([0.683464271467301, 0.6834642714679149]) list([0.6834642714675764]) list([0.6834642714685588]) list([0.683464271468382]) list([0.6834642714682672])] Formation Energy Fits By Size: [list([-3.2694399814266184, -5.740323036277238]) list([-4.377130855099828]) list([-8.33076494862062]) list([-7.619955896692047]) list([-7.157113778737447])] Relaxation Volume Fits By Size: [list([23.614933080286225, 36.256592176832214]) list([29.282158156698618]) list([49.50994445546909]) list([45.87326658859071]) list([43.50524991567734])] [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" 0.6834642714679149 "source-unit" "eV" "source-std-uncert-value" 3.105869268438322e-06 } "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" 2.81055854257 "source-unit" "angstrom" } "host-b" { "source-value" 2.81055854257 "source-unit" "angstrom" } "host-c" { "source-value" 4.7178366788299995 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.3193296314273604 "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" 2.81055854257 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.81055854257 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.7178366788299995 "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" [ "Zn" ] } } { "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" -5.740323036277238 "source-unit" "eV" "source-std-uncert-value" 2.5904419123452445 } "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" 2.81055854257 "source-unit" "angstrom" } "host-b" { "source-value" 2.81055854257 "source-unit" "angstrom" } "host-c" { "source-value" 4.7178366788299995 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.3193296314273604 "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" 2.81055854257 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.81055854257 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.7178366788299995 "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" [ "Zn" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 36.256592176832214 "source-unit" "angstrom^3" "source-std-uncert-value" 13.253352278828405 } "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" { 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