Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: V bcc MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002 [3.031088910996914] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.15544455 0. 0. ] [ 0. 15.15544455 0. ] [ 0. 0. 15.15544455]] Unrelaxed Cell Vector: [15.15544455498457, 0.0, 15.15544455498457, 0.0, 0.0, 15.15544455498457] Unrelaxed Cell Energy: -1325.0000019665854 Energy of Unrelaxed Cell With Vacancy: -1325.0000019665854 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:35 -1317.342425* 0.5017 FIRE: 1 19:10:35 -1317.365431* 0.4763 FIRE: 2 19:10:35 -1317.407126* 0.4269 FIRE: 3 19:10:35 -1317.459778* 0.3562 FIRE: 4 19:10:35 -1317.513928* 0.2688 FIRE: 5 19:10:35 -1317.560568* 0.1714 FIRE: 6 19:10:35 -1317.593280* 0.0804 FIRE: 7 19:10:35 -1317.609785* 0.0575 FIRE: 8 19:10:35 -1317.611986* 0.0866 FIRE: 9 19:10:35 -1317.612386* 0.0853 FIRE: 10 19:10:35 -1317.613161* 0.0827 FIRE: 11 19:10:35 -1317.614260* 0.0790 FIRE: 12 19:10:35 -1317.615612* 0.0743 FIRE: 13 19:10:35 -1317.617134* 0.0689 FIRE: 14 19:10:35 -1317.618736* 0.0618 FIRE: 15 19:10:35 -1317.620295* 0.0520 FIRE: 16 19:10:35 -1317.621836* 0.0400 FIRE: 17 19:10:35 -1317.623180* 0.0258 FIRE: 18 19:10:35 -1317.624103* 0.0101 FIRE: 19 19:10:35 -1317.624409* 0.0111 FIRE: 20 19:10:35 -1317.624417* 0.0109 FIRE: 21 19:10:35 -1317.624433* 0.0107 FIRE: 22 19:10:35 -1317.624457* 0.0103 FIRE: 23 19:10:35 -1317.624487* 0.0098 FIRE: 24 19:10:35 -1317.624521* 0.0092 FIRE: 25 19:10:35 -1317.624559* 0.0085 FIRE: 26 19:10:35 -1317.624598* 0.0077 FIRE: 27 19:10:35 -1317.624642* 0.0067 FIRE: 28 19:10:35 -1317.624688* 0.0055 FIRE: 29 19:10:35 -1317.624733* 0.0041 FIRE: 30 19:10:35 -1317.624772* 0.0026 FIRE: 31 19:10:35 -1317.624801* 0.0027 FIRE: 32 19:10:35 -1317.624816* 0.0032 FIRE: 33 19:10:35 -1317.624820* 0.0033 FIRE: 34 19:10:35 -1317.624820* 0.0033 FIRE: 35 19:10:35 -1317.624822* 0.0032 FIRE: 36 19:10:35 -1317.624824* 0.0031 FIRE: 37 19:10:35 -1317.624827* 0.0029 FIRE: 38 19:10:35 -1317.624830* 0.0027 FIRE: 39 19:10:35 -1317.624834* 0.0025 FIRE: 40 19:10:35 -1317.624837* 0.0022 FIRE: 41 19:10:35 -1317.624841* 0.0020 FIRE: 42 19:10:35 -1317.624845* 0.0017 FIRE: 43 19:10:35 -1317.624849* 0.0014 FIRE: 44 19:10:35 -1317.624852* 0.0011 FIRE: 45 19:10:36 -1317.624854* 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.067753 Iterations: 482 Function evaluations: 859 Current VFE: 2.0677525934988807 Energy of Supercell: -1325.0000019665854 Unrelaxed Cell Volume: 3481.016166058219 Current Relaxed Cell Volume: 3473.7443768113276 Current Relaxation Volume: 7.2717892468913305 Current Cell: [[1.51448846e+01 0.00000000e+00 0.00000000e+00] [1.62191710e-05 1.51448835e+01 0.00000000e+00] [1.63256621e-05 5.24143166e-06 1.51448840e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:51 -1317.632249* 0.0049 FIRE: 1 19:10:51 -1317.632252* 0.0047 FIRE: 2 19:10:51 -1317.632256* 0.0042 FIRE: 3 19:10:51 -1317.632262* 0.0036 FIRE: 4 19:10:51 -1317.632268* 0.0028 FIRE: 5 19:10:51 -1317.632273* 0.0019 FIRE: 6 19:10:51 -1317.632277* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.067725 Iterations: 145 Function evaluations: 331 Current VFE: 2.067724669127074 Energy of Supercell: -1325.0000019665854 Unrelaxed Cell Volume: 3481.016166058219 Current Relaxed Cell Volume: 3473.727060868107 Current Relaxation Volume: 7.289105190111968 Current Cell: [[1.51448587e+01 0.00000000e+00 0.00000000e+00] [1.60419554e-05 1.51448589e+01 0.00000000e+00] [1.64878821e-05 5.37106573e-06 1.51448590e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:55 -1317.632277* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.067725 Iterations: 170 Function evaluations: 370 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:03 -1317.632277* 0.0010 FIRE: 1 19:11:03 -1317.632278* 0.0009 FIRE: 2 19:11:03 -1317.632278* 0.0009 FIRE: 3 19:11:03 -1317.632279* 0.0008 FIRE: 4 19:11:03 -1317.632280* 0.0007 FIRE: 5 19:11:03 -1317.632280* 0.0006 FIRE: 6 19:11:03 -1317.632281* 0.0004 FIRE: 7 19:11:03 -1317.632282* 0.0003 FIRE: 8 19:11:03 -1317.632282* 0.0001 FIRE: 9 19:11:03 -1317.632282* 0.0001 FIRE: 10 19:11:03 -1317.632282* 0.0001 FIRE: 11 19:11:03 -1317.632282* 0.0001 FIRE: 12 19:11:03 -1317.632282* 0.0001 FIRE: 13 19:11:03 -1317.632282* 0.0001 FIRE: 14 19:11:03 -1317.632282* 0.0001 FIRE: 15 19:11:03 -1317.632282* 0.0001 FIRE: 16 19:11:03 -1317.632282* 0.0001 FIRE: 17 19:11:03 -1317.632282* 0.0001 FIRE: 18 19:11:03 -1317.632282* 0.0001 FIRE: 19 19:11:03 -1317.632282* 0.0000 FIRE: 20 19:11:03 -1317.632282* 0.0000 Optimization terminated successfully. Current function value: 2.067720 Iterations: 184 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.067719991760214 Vacancy Formation Energy (unrelaxed): 2.3575769997848965 Unrelaxed Cell Volume: 3481.016166058219 Relaxed Cell Volume: 3473.727060868107 Relaxation Volume: 7.289105190111968 Relaxed Cell Vector: [15.144849154393276, 1.6190424406041946e-05, 15.144849486088916, 1.626596530439146e-05, 5.511482396870211e-06, 15.144849126766948] Unrelaxed Cell Vector: [15.15544455498457, 0.0, 15.15544455498457, 0.0, 0.0, 15.15544455498457] Relaxed Cell: [[1.51448492e+01 0.00000000e+00 0.00000000e+00] [1.61904244e-05 1.51448495e+01 0.00000000e+00] [1.62659653e-05 5.51148240e-06 1.51448491e+01]] Unrelaxed Cell: [[15.15544455 0. 0. ] [ 0. 15.15544455 0. ] [ 0. 0. 15.15544455]] Supercell Size: 6 Unrelaxed Cell: [[18.18653347 0. 0. ] [ 0. 18.18653347 0. ] [ 0. 0. 18.18653347]] Unrelaxed Cell Vector: [18.186533465981483, 0.0, 18.186533465981483, 0.0, 0.0, 18.186533465981483] Unrelaxed Cell Energy: -2289.600003398298 Energy of Unrelaxed Cell With Vacancy: -2289.600003398298 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:14 -2281.942426* 0.5017 FIRE: 1 19:11:14 -2281.965432* 0.4763 FIRE: 2 19:11:14 -2282.007127* 0.4269 FIRE: 3 19:11:14 -2282.059780* 0.3562 FIRE: 4 19:11:14 -2282.113935* 0.2688 FIRE: 5 19:11:14 -2282.160589* 0.1714 FIRE: 6 19:11:14 -2282.193336* 0.0805 FIRE: 7 19:11:14 -2282.209926* 0.0577 FIRE: 8 19:11:14 -2282.212347* 0.0866 FIRE: 9 19:11:14 -2282.212763* 0.0852 FIRE: 10 19:11:14 -2282.213570* 0.0826 FIRE: 11 19:11:14 -2282.214716* 0.0789 FIRE: 12 19:11:14 -2282.216134* 0.0742 FIRE: 13 19:11:14 -2282.217740* 0.0689 FIRE: 14 19:11:14 -2282.219444* 0.0617 FIRE: 15 19:11:14 -2282.221125* 0.0519 FIRE: 16 19:11:14 -2282.222827* 0.0399 FIRE: 17 19:11:14 -2282.224379* 0.0258 FIRE: 18 19:11:14 -2282.225574* 0.0106 FIRE: 19 19:11:15 -2282.226224* 0.0117 FIRE: 20 19:11:15 -2282.226283* 0.0236 FIRE: 21 19:11:15 -2282.226306* 0.0233 FIRE: 22 19:11:15 -2282.226351* 0.0227 FIRE: 23 19:11:15 -2282.226416* 0.0219 FIRE: 24 19:11:15 -2282.226496* 0.0207 FIRE: 25 19:11:15 -2282.226589* 0.0193 FIRE: 26 19:11:15 -2282.226688* 0.0177 FIRE: 27 19:11:15 -2282.226790* 0.0159 FIRE: 28 19:11:15 -2282.226900* 0.0137 FIRE: 29 19:11:15 -2282.227010* 0.0110 FIRE: 30 19:11:15 -2282.227111* 0.0079 FIRE: 31 19:11:15 -2282.227192* 0.0045 FIRE: 32 19:11:15 -2282.227244* 0.0040 FIRE: 33 19:11:15 -2282.227268* 0.0046 FIRE: 34 19:11:15 -2282.227273* 0.0057 FIRE: 35 19:11:15 -2282.227276* 0.0057 FIRE: 36 19:11:15 -2282.227282* 0.0055 FIRE: 37 19:11:15 -2282.227291* 0.0052 FIRE: 38 19:11:15 -2282.227302* 0.0049 FIRE: 39 19:11:15 -2282.227314* 0.0045 FIRE: 40 19:11:15 -2282.227327* 0.0040 FIRE: 41 19:11:15 -2282.227341* 0.0034 FIRE: 42 19:11:15 -2282.227355* 0.0028 FIRE: 43 19:11:15 -2282.227369* 0.0023 FIRE: 44 19:11:15 -2282.227382* 0.0019 FIRE: 45 19:11:15 -2282.227391* 0.0014 FIRE: 46 19:11:15 -2282.227396* 0.0012 FIRE: 47 19:11:15 -2282.227397* 0.0020 FIRE: 48 19:11:15 -2282.227397* 0.0020 FIRE: 49 19:11:15 -2282.227398* 0.0019 FIRE: 50 19:11:15 -2282.227398* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.068319 Iterations: 191 Function evaluations: 409 Current VFE: 2.0683191554617224 Energy of Supercell: -2289.600003398298 Unrelaxed Cell Volume: 6015.195934948596 Current Relaxed Cell Volume: 6007.928942404792 Current Relaxation Volume: 7.266992543804008 Current Cell: [[1.81792063e+01 0.00000000e+00 0.00000000e+00] [1.48858370e-05 1.81792064e+01 0.00000000e+00] [9.35943098e-05 1.79909898e-05 1.81792076e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:36 -2282.231684* 0.0044 FIRE: 1 19:11:36 -2282.231687* 0.0042 FIRE: 2 19:11:36 -2282.231692* 0.0037 FIRE: 3 19:11:36 -2282.231697* 0.0030 FIRE: 4 19:11:36 -2282.231703* 0.0022 FIRE: 5 19:11:37 -2282.231707* 0.0013 FIRE: 6 19:11:37 -2282.231710* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.068293 Iterations: 215 Function evaluations: 440 Current VFE: 2.068293401154733 Energy of Supercell: -2289.600003398298 Unrelaxed Cell Volume: 6015.195934948596 Current Relaxed Cell Volume: 6007.915692548433 Current Relaxation Volume: 7.280242400162933 Current Cell: [[1.81791934e+01 0.00000000e+00 0.00000000e+00] [1.89818541e-05 1.81791930e+01 0.00000000e+00] [1.58564568e-06 2.27232553e-05 1.81791937e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:04 -2282.231710* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.068293 Iterations: 196 Function evaluations: 399 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:23 -2282.231710* 0.0010 FIRE: 1 19:12:23 -2282.231710* 0.0009 FIRE: 2 19:12:23 -2282.231711* 0.0009 FIRE: 3 19:12:23 -2282.231712* 0.0007 FIRE: 4 19:12:23 -2282.231713* 0.0006 FIRE: 5 19:12:23 -2282.231714* 0.0005 FIRE: 6 19:12:23 -2282.231715* 0.0004 FIRE: 7 19:12:23 -2282.231716* 0.0004 FIRE: 8 19:12:23 -2282.231716* 0.0003 FIRE: 9 19:12:23 -2282.231717* 0.0002 FIRE: 10 19:12:23 -2282.231717* 0.0001 FIRE: 11 19:12:23 -2282.231717* 0.0001 FIRE: 12 19:12:23 -2282.231717* 0.0001 FIRE: 13 19:12:23 -2282.231717* 0.0001 FIRE: 14 19:12:24 -2282.231717* 0.0001 FIRE: 15 19:12:24 -2282.231717* 0.0001 FIRE: 16 19:12:24 -2282.231717* 0.0001 FIRE: 17 19:12:24 -2282.231717* 0.0001 FIRE: 18 19:12:24 -2282.231717* 0.0001 FIRE: 19 19:12:24 -2282.231717* 0.0001 FIRE: 20 19:12:24 -2282.231717* 0.0000 Optimization terminated successfully. Current function value: 2.068286 Iterations: 257 Function evaluations: 539 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.0682864445789164 Vacancy Formation Energy (unrelaxed): 2.357576999785124 Unrelaxed Cell Volume: 6015.195934948596 Relaxed Cell Volume: 6007.915692548433 Relaxation Volume: 7.280242400162933 Relaxed Cell Vector: [18.179187778380868, 2.1788490224268177e-05, 18.179188096505435, 2.188688865052027e-06, 2.7973534715264335e-06, 18.17918753433618] Unrelaxed Cell Vector: [18.186533465981483, 0.0, 18.186533465981483, 0.0, 0.0, 18.186533465981483] Relaxed Cell: [[1.81791878e+01 0.00000000e+00 0.00000000e+00] [2.17884902e-05 1.81791881e+01 0.00000000e+00] [2.18868887e-06 2.79735347e-06 1.81791875e+01]] Unrelaxed Cell: [[18.18653347 0. 0. ] [ 0. 18.18653347 0. ] [ 0. 0. 18.18653347]] Supercell Size: 7 Unrelaxed Cell: [[21.21762238 0. 0. ] [ 0. 21.21762238 0. ] [ 0. 0. 21.21762238]] Unrelaxed Cell Vector: [21.217622376978397, 0.0, 21.217622376978397, 0.0, 0.0, 21.217622376978397] Unrelaxed Cell Energy: -3635.800005396079 Energy of Unrelaxed Cell With Vacancy: -3635.800005396079 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:51 -3628.142428* 0.5017 FIRE: 1 19:12:51 -3628.165434* 0.4763 FIRE: 2 19:12:51 -3628.207129* 0.4269 FIRE: 3 19:12:51 -3628.259783* 0.3562 FIRE: 4 19:12:51 -3628.313938* 0.2688 FIRE: 5 19:12:51 -3628.360592* 0.1714 FIRE: 6 19:12:51 -3628.393342* 0.0805 FIRE: 7 19:12:51 -3628.409938* 0.0577 FIRE: 8 19:12:51 -3628.412384* 0.0866 FIRE: 9 19:12:51 -3628.412803* 0.0852 FIRE: 10 19:12:51 -3628.413615* 0.0827 FIRE: 11 19:12:51 -3628.414770* 0.0789 FIRE: 12 19:12:51 -3628.416199* 0.0742 FIRE: 13 19:12:51 -3628.417820* 0.0689 FIRE: 14 19:12:51 -3628.419546* 0.0617 FIRE: 15 19:12:51 -3628.421254* 0.0519 FIRE: 16 19:12:51 -3628.422994* 0.0400 FIRE: 17 19:12:51 -3628.424603* 0.0258 FIRE: 18 19:12:51 -3628.425882* 0.0107 FIRE: 19 19:12:51 -3628.426657* 0.0117 FIRE: 20 19:12:51 -3628.426888* 0.0234 FIRE: 21 19:12:51 -3628.426914* 0.0232 FIRE: 22 19:12:51 -3628.426966* 0.0226 FIRE: 23 19:12:52 -3628.427040* 0.0217 FIRE: 24 19:12:52 -3628.427132* 0.0206 FIRE: 25 19:12:52 -3628.427240* 0.0192 FIRE: 26 19:12:52 -3628.427357* 0.0177 FIRE: 27 19:12:52 -3628.427479* 0.0159 FIRE: 28 19:12:52 -3628.427612* 0.0137 FIRE: 29 19:12:52 -3628.427752* 0.0111 FIRE: 30 19:12:52 -3628.427888* 0.0081 FIRE: 31 19:12:52 -3628.428010* 0.0048 FIRE: 32 19:12:52 -3628.428111* 0.0045 FIRE: 33 19:12:52 -3628.428190* 0.0050 FIRE: 34 19:12:52 -3628.428256* 0.0061 FIRE: 35 19:12:52 -3628.428322* 0.0071 FIRE: 36 19:12:52 -3628.428397* 0.0081 FIRE: 37 19:12:52 -3628.428473* 0.0076 FIRE: 38 19:12:52 -3628.428524* 0.0057 FIRE: 39 19:12:52 -3628.428512* 0.0033 FIRE: 40 19:12:52 -3628.428515* 0.0032 FIRE: 41 19:12:52 -3628.428519* 0.0029 FIRE: 42 19:12:52 -3628.428525* 0.0026 FIRE: 43 19:12:52 -3628.428531* 0.0022 FIRE: 44 19:12:52 -3628.428538* 0.0020 FIRE: 45 19:12:53 -3628.428545* 0.0018 FIRE: 46 19:12:53 -3628.428551* 0.0016 FIRE: 47 19:12:53 -3628.428557* 0.0013 FIRE: 48 19:12:53 -3628.428561* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.068733 Iterations: 281 Function evaluations: 532 Current VFE: 2.068732671809812 Energy of Supercell: -3635.800005396079 Unrelaxed Cell Volume: 9551.908359663745 Current Relaxed Cell Volume: 9544.629049504285 Current Relaxation Volume: 7.279310159459783 Current Cell: [[2.12122308e+01 0.00000000e+00 0.00000000e+00] [7.88687532e-05 2.12122330e+01 0.00000000e+00] [1.01045220e-04 2.27691774e-05 2.12122297e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:38 -3628.431273* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.068733 Iterations: 277 Function evaluations: 522 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:18 -3628.431273* 0.0009 FIRE: 1 19:14:18 -3628.431273* 0.0009 FIRE: 2 19:14:18 -3628.431275* 0.0007 FIRE: 3 19:14:18 -3628.431277* 0.0006 FIRE: 4 19:14:18 -3628.431278* 0.0005 FIRE: 5 19:14:18 -3628.431280* 0.0004 FIRE: 6 19:14:18 -3628.431282* 0.0004 FIRE: 7 19:14:18 -3628.431283* 0.0005 FIRE: 8 19:14:18 -3628.431285* 0.0005 FIRE: 9 19:14:18 -3628.431286* 0.0005 FIRE: 10 19:14:18 -3628.431286* 0.0006 FIRE: 11 19:14:18 -3628.431287* 0.0005 FIRE: 12 19:14:18 -3628.431287* 0.0005 FIRE: 13 19:14:18 -3628.431287* 0.0005 FIRE: 14 19:14:18 -3628.431287* 0.0004 FIRE: 15 19:14:18 -3628.431287* 0.0004 FIRE: 16 19:14:18 -3628.431287* 0.0003 FIRE: 17 19:14:18 -3628.431287* 0.0002 FIRE: 18 19:14:18 -3628.431287* 0.0002 FIRE: 19 19:14:18 -3628.431287* 0.0001 FIRE: 20 19:14:18 -3628.431287* 0.0000 Optimization terminated successfully. Current function value: 2.068718 Iterations: 330 Function evaluations: 648 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.0687183275763346 Vacancy Formation Energy (unrelaxed): 2.3575769997842144 Unrelaxed Cell Volume: 9551.908359663745 Relaxed Cell Volume: 9544.629049504285 Relaxation Volume: 7.279310159459783 Relaxed Cell Vector: [21.21222976471967, 5.866545990232177e-07, 21.212231056276163, -1.4865732227730458e-06, 1.2994284489165478e-07, 21.21223022133876] Unrelaxed Cell Vector: [21.217622376978397, 0.0, 21.217622376978397, 0.0, 0.0, 21.217622376978397] Relaxed Cell: [[ 2.12122298e+01 0.00000000e+00 0.00000000e+00] [ 5.86654599e-07 2.12122311e+01 0.00000000e+00] [-1.48657322e-06 1.29942845e-07 2.12122302e+01]] Unrelaxed Cell: [[21.21762238 0. 0. ] [ 0. 21.21762238 0. ] [ 0. 0. 21.21762238]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.3575769997848965, 2.357576999785124, 2.3575769997842144] Formation Energy By Size: [2.067719991760214, 2.0682864445789164, 2.0687183275763346] Relaxation Volume By Size: [7.289105190111968, 7.280242400162933, 7.279310159459783] [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: [2.357577 2.357577] Fitting Results: (array([ 2.35757700e+00, -6.74553127e-11]), 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: [2.06771999 2.06828644] Fitting Results: (array([ 2.06906454, -0.16806842]), 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: [7.28910519 7.2802424 ] Fitting Results: (array([7.26806824, 2.629619 ]), 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: [2.357577 2.357577] Fitting Results: (array([2.35757700e+00, 5.30515323e-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: [2.06828644 2.06871833] Fitting Results: (array([ 2.06945287, -0.25194762]), 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: [7.2802424 7.27931016] Fitting Results: (array([7.27772462, 0.54384133]), 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: [2.357577 2.357577 2.357577] Fitting Results: (array([2.3575770e+00, 1.0618962e-10]), array([2.97233497e-25]), 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: [2.06771999 2.06828644 2.06871833] Fitting Results: (array([ 2.06923863, -0.19241553]), array([5.84904949e-09]), 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: [7.28910519 7.2802424 7.27931016] Fitting Results: (array([7.27239717, 2.02419284]), array([3.61670234e-06]), 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: [2.357577 2.357577 2.357577] Fitting Results: (array([ 2.35757700e+00, 3.73751098e-09, -1.54803734e-08]), 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: [2.06771999 2.06828644 2.06871833] Fitting Results: (array([ 2.06985999, -0.70181496, 2.17157686]), 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: [7.28910519 7.2802424 7.27931016] Fitting Results: (array([ 7.28784824, -10.64276117, 53.99940066]), 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: [2.357577 2.357577 2.357577] Fitting Results: (array([ 2.35757700e+00, 1.99349032e-09, -3.62899642e-08]), 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: [2.06771999 2.06828644 2.06871833] Fitting Results: (array([ 2.06974828, -0.45716486, 5.09073292]), 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: [7.28910519 7.2802424 7.27931016] Fitting Results: (array([ 7.28507035, -4.55918241, 126.58844016]), 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: [2.357577 2.357577 2.357577] Fitting Results: (array([ 2.35757700e+00, 1.41787527e-09, -1.17600223e-07]), 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: [2.06771999 2.06828644 2.06871833] Fitting Results: (array([ 2.06967553, -0.37641795, 16.49688384]), 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: [7.28910519 7.2802424 7.27931016] Fitting Results: (array([ 7.28326153, -2.55129361, 410.21888679]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.3575769997854366, 2.3575769997826677], [2.3575769997841953], [2.3575769997797646], [2.3575769997805613], [2.3575769997810814]] Formation Energy Fits By Size: [[2.0690645391101015, 2.0694528687372986], [2.069238626339029], [2.069859988507745], [2.069748276132851], [2.0696755348079385]] Relaxation Volume Fits By Size: [[7.26806823814503, 7.277724616216628], [7.272397168986839], [7.287848238388468], [7.285070348545134], [7.283261530248515]] [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" 2.3575769997826677 "source-unit" "eV" "source-std-uncert-value" 1.434423347745935e-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" [ "bcc" ] } "host-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.300000007866448 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.0694528687372986 "source-unit" "eV" "source-std-uncert-value" 0.00040737239047640824 } "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" [ "bcc" ] } "host-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.300000007866448 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 7.277724616216628 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010184536503062527 } "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" [ "bcc" ] } "host-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } } ]