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 MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 [2.7849999720929186, 4.547885910195362] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.92499986 0. 0. ] [-6.96249993 12.05940363 0. ] [ 0. 0. 22.73942955]] Unrelaxed Cell Vector: [13.924999860464593, -6.962499930232297, 12.0594036268571, 0.0, 0.0, 22.73942955097681] Unrelaxed Cell Energy: -331.25000000869164 Energy of Unrelaxed Cell With Vacancy: -331.25000000869164 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:56 -328.088543* 0.6798 FIRE: 1 16:24:56 -328.157777* 0.6220 FIRE: 2 16:24:56 -328.270942* 0.5074 FIRE: 3 16:24:56 -328.388651* 0.3375 FIRE: 4 16:24:56 -328.474618* 0.2009 FIRE: 5 16:24:56 -328.513124* 0.2097 FIRE: 6 16:24:56 -328.518098* 0.3427 FIRE: 7 16:24:56 -328.522773* 0.3261 FIRE: 8 16:24:56 -328.531460* 0.2940 FIRE: 9 16:24:56 -328.542954* 0.2487 FIRE: 10 16:24:56 -328.555731* 0.1933 FIRE: 11 16:24:56 -328.568226* 0.1382 FIRE: 12 16:24:56 -328.579117* 0.1088 FIRE: 13 16:24:56 -328.587593* 0.0789 FIRE: 14 16:24:56 -328.594044* 0.0664 FIRE: 15 16:24:56 -328.598579* 0.1036 FIRE: 16 16:24:56 -328.602404* 0.1367 FIRE: 17 16:24:56 -328.607370* 0.1492 FIRE: 18 16:24:56 -328.615104* 0.1387 FIRE: 19 16:24:56 -328.626047* 0.1045 FIRE: 20 16:24:56 -328.638712* 0.0817 FIRE: 21 16:24:56 -328.649975* 0.0639 FIRE: 22 16:24:56 -328.657427* 0.0639 FIRE: 23 16:24:56 -328.661977* 0.0918 FIRE: 24 16:24:56 -328.665921* 0.0896 FIRE: 25 16:24:56 -328.669010* 0.0635 FIRE: 26 16:24:56 -328.669827* 0.0592 FIRE: 27 16:24:56 -328.671209* 0.0510 FIRE: 28 16:24:56 -328.672742* 0.0396 FIRE: 29 16:24:56 -328.674009* 0.0261 FIRE: 30 16:24:56 -328.674750* 0.0192 FIRE: 31 16:24:56 -328.674994* 0.0216 FIRE: 32 16:24:56 -328.675023* 0.0212 FIRE: 33 16:24:56 -328.675080* 0.0204 FIRE: 34 16:24:56 -328.675159* 0.0191 FIRE: 35 16:24:56 -328.675257* 0.0176 FIRE: 36 16:24:56 -328.675366* 0.0157 FIRE: 37 16:24:57 -328.675480* 0.0138 FIRE: 38 16:24:57 -328.675595* 0.0125 FIRE: 39 16:24:57 -328.675718* 0.0111 FIRE: 40 16:24:57 -328.675845* 0.0102 FIRE: 41 16:24:57 -328.675977* 0.0096 FIRE: 42 16:24:57 -328.676115* 0.0113 FIRE: 43 16:24:57 -328.676269* 0.0116 FIRE: 44 16:24:57 -328.676444* 0.0099 FIRE: 45 16:24:57 -328.676638* 0.0087 FIRE: 46 16:24:57 -328.676836* 0.0066 FIRE: 47 16:24:57 -328.677009* 0.0063 FIRE: 48 16:24:57 -328.677139* 0.0088 FIRE: 49 16:24:57 -328.677225* 0.0064 FIRE: 50 16:24:57 -328.677266* 0.0058 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.357482 Iterations: 227 Function evaluations: 466 Current VFE: -4.357481513647542 Energy of Supercell: -331.25000000869164 Unrelaxed Cell Volume: 3818.568593592028 Current Relaxed Cell Volume: 3809.0420323159456 Current Relaxation Volume: 9.526561276082248 Current Cell: [[ 1.34054017e+01 0.00000000e+00 0.00000000e+00] [-6.70270086e+00 1.16094183e+01 0.00000000e+00] [-6.12939926e-06 1.75780537e-04 2.44751564e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:01 -334.282482* 0.4049 FIRE: 1 16:25:01 -334.329696* 0.3660 FIRE: 2 16:25:01 -334.400367* 0.2929 FIRE: 3 16:25:01 -334.466068* 0.1952 FIRE: 4 16:25:01 -334.515305* 0.2296 FIRE: 5 16:25:01 -334.555058* 0.2525 FIRE: 6 16:25:01 -334.591436* 0.2034 FIRE: 7 16:25:01 -334.619750* 0.1583 FIRE: 8 16:25:01 -334.634385* 0.1317 FIRE: 9 16:25:01 -334.635995* 0.1274 FIRE: 10 16:25:01 -334.638919* 0.1189 FIRE: 11 16:25:01 -334.642639* 0.1068 FIRE: 12 16:25:01 -334.646537* 0.0915 FIRE: 13 16:25:01 -334.650050* 0.0739 FIRE: 14 16:25:01 -334.652800* 0.0551 FIRE: 15 16:25:01 -334.654670* 0.0629 FIRE: 16 16:25:01 -334.655850* 0.0630 FIRE: 17 16:25:01 -334.656363* 0.0496 FIRE: 18 16:25:01 -334.656429* 0.0482 FIRE: 19 16:25:01 -334.656554* 0.0455 FIRE: 20 16:25:01 -334.656728* 0.0416 FIRE: 21 16:25:01 -334.656938* 0.0380 FIRE: 22 16:25:01 -334.657167* 0.0347 FIRE: 23 16:25:01 -334.657397* 0.0311 FIRE: 24 16:25:01 -334.657615* 0.0272 FIRE: 25 16:25:01 -334.657826* 0.0228 FIRE: 26 16:25:01 -334.658013* 0.0183 FIRE: 27 16:25:01 -334.658165* 0.0143 FIRE: 28 16:25:01 -334.658287* 0.0190 FIRE: 29 16:25:01 -334.658398* 0.0224 FIRE: 30 16:25:01 -334.658525* 0.0238 FIRE: 31 16:25:01 -334.658687* 0.0229 FIRE: 32 16:25:01 -334.658876* 0.0209 FIRE: 33 16:25:01 -334.659061* 0.0199 FIRE: 34 16:25:01 -334.659208* 0.0153 FIRE: 35 16:25:01 -334.659308* 0.0182 FIRE: 36 16:25:01 -334.659362* 0.0155 FIRE: 37 16:25:01 -334.659372* 0.0145 FIRE: 38 16:25:01 -334.659391* 0.0126 FIRE: 39 16:25:01 -334.659413* 0.0099 FIRE: 40 16:25:01 -334.659435* 0.0065 FIRE: 41 16:25:01 -334.659451* 0.0030 FIRE: 42 16:25:01 -334.659461* 0.0026 FIRE: 43 16:25:01 -334.659465* 0.0038 FIRE: 44 16:25:01 -334.659466* 0.0062 FIRE: 45 16:25:01 -334.659466* 0.0060 FIRE: 46 16:25:01 -334.659468* 0.0058 FIRE: 47 16:25:01 -334.659469* 0.0054 FIRE: 48 16:25:01 -334.659472* 0.0050 FIRE: 49 16:25:01 -334.659474* 0.0044 FIRE: 50 16:25:01 -334.659476* 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.769309 Iterations: 199 Function evaluations: 417 Current VFE: -4.76930919276117 Energy of Supercell: -331.25000000869164 Unrelaxed Cell Volume: 3818.568593592028 Current Relaxed Cell Volume: 3810.2734555504526 Current Relaxation Volume: 8.295138041575228 Current Cell: [[ 1.33580817e+01 0.00000000e+00 0.00000000e+00] [-6.67904089e+00 1.15684382e+01 0.00000000e+00] [-6.30708137e-06 1.74970786e-04 2.46568345e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:05 -334.694309* 0.0304 FIRE: 1 16:25:05 -334.694539* 0.0243 FIRE: 2 16:25:05 -334.694847* 0.0185 FIRE: 3 16:25:05 -334.695066* 0.0116 FIRE: 4 16:25:05 -334.695174* 0.0217 FIRE: 5 16:25:05 -334.695266* 0.0251 FIRE: 6 16:25:05 -334.695391* 0.0203 FIRE: 7 16:25:05 -334.695502* 0.0139 FIRE: 8 16:25:05 -334.695544* 0.0138 FIRE: 9 16:25:05 -334.695553* 0.0133 FIRE: 10 16:25:05 -334.695569* 0.0125 FIRE: 11 16:25:05 -334.695589* 0.0113 FIRE: 12 16:25:05 -334.695609* 0.0096 FIRE: 13 16:25:05 -334.695625* 0.0077 FIRE: 14 16:25:05 -334.695636* 0.0054 FIRE: 15 16:25:05 -334.695642* 0.0046 FIRE: 16 16:25:05 -334.695646* 0.0043 FIRE: 17 16:25:05 -334.695649* 0.0034 FIRE: 18 16:25:05 -334.695649* 0.0033 FIRE: 19 16:25:05 -334.695650* 0.0032 FIRE: 20 16:25:05 -334.695651* 0.0029 FIRE: 21 16:25:05 -334.695653* 0.0027 FIRE: 22 16:25:05 -334.695655* 0.0024 FIRE: 23 16:25:05 -334.695656* 0.0020 FIRE: 24 16:25:05 -334.695658* 0.0018 FIRE: 25 16:25:05 -334.695659* 0.0016 FIRE: 26 16:25:05 -334.695661* 0.0014 FIRE: 27 16:25:05 -334.695662* 0.0012 FIRE: 28 16:25:05 -334.695663* 0.0016 FIRE: 29 16:25:05 -334.695664* 0.0018 FIRE: 30 16:25:05 -334.695665* 0.0018 FIRE: 31 16:25:05 -334.695667* 0.0017 FIRE: 32 16:25:05 -334.695669* 0.0016 FIRE: 33 16:25:05 -334.695671* 0.0014 FIRE: 34 16:25:05 -334.695674* 0.0015 FIRE: 35 16:25:05 -334.695677* 0.0016 FIRE: 36 16:25:05 -334.695680* 0.0012 FIRE: 37 16:25:05 -334.695683* 0.0012 FIRE: 38 16:25:05 -334.695685* 0.0012 FIRE: 39 16:25:05 -334.695688* 0.0014 FIRE: 40 16:25:05 -334.695692* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.770743 Iterations: 186 Function evaluations: 405 Current VFE: -4.7707426025829704 Energy of Supercell: -331.25000000869164 Unrelaxed Cell Volume: 3818.568593592028 Current Relaxed Cell Volume: 3810.5005199154357 Current Relaxation Volume: 8.068073676592121 Current Cell: [[ 1.33563881e+01 0.00000000e+00 0.00000000e+00] [-6.67819406e+00 1.15669716e+01 0.00000000e+00] [-6.47160166e-06 1.73594781e-04 2.46645574e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:09 -334.695743* 0.0015 FIRE: 1 16:25:09 -334.695743* 0.0013 FIRE: 2 16:25:09 -334.695744* 0.0010 FIRE: 3 16:25:09 -334.695745* 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.770745 Iterations: 248 Function evaluations: 482 Current VFE: -4.770744711520649 Energy of Supercell: -331.25000000869164 Unrelaxed Cell Volume: 3818.568593592028 Current Relaxed Cell Volume: 3810.5057278920576 Current Relaxation Volume: 8.062865699970189 Current Cell: [[ 1.33563583e+01 0.00000000e+00 0.00000000e+00] [-6.67817907e+00 1.15669456e+01 0.00000000e+00] [-9.21887769e-06 1.56152696e-06 2.46647015e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:14 -334.695745* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.770745 Iterations: 210 Function evaluations: 417 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:17 -334.695745* 0.0006 FIRE: 1 16:25:17 -334.695745* 0.0006 FIRE: 2 16:25:17 -334.695745* 0.0005 FIRE: 3 16:25:17 -334.695746* 0.0004 FIRE: 4 16:25:17 -334.695746* 0.0004 FIRE: 5 16:25:17 -334.695746* 0.0003 FIRE: 6 16:25:17 -334.695747* 0.0003 FIRE: 7 16:25:17 -334.695747* 0.0003 FIRE: 8 16:25:17 -334.695748* 0.0002 FIRE: 9 16:25:17 -334.695749* 0.0002 FIRE: 10 16:25:17 -334.695749* 0.0002 FIRE: 11 16:25:17 -334.695750* 0.0003 FIRE: 12 16:25:17 -334.695751* 0.0004 FIRE: 13 16:25:17 -334.695752* 0.0004 FIRE: 14 16:25:17 -334.695753* 0.0002 FIRE: 15 16:25:17 -334.695753* 0.0001 FIRE: 16 16:25:17 -334.695754* 0.0002 FIRE: 17 16:25:17 -334.695754* 0.0001 FIRE: 18 16:25:17 -334.695754* 0.0001 FIRE: 19 16:25:17 -334.695754* 0.0001 FIRE: 20 16:25:17 -334.695754* 0.0001 Optimization terminated successfully. Current function value: -4.770754 Iterations: 219 Function evaluations: 491 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -4.7707536282425735 Vacancy Formation Energy (unrelaxed): 1.8364567845160877 Unrelaxed Cell Volume: 3818.568593592028 Relaxed Cell Volume: 3810.5057278920576 Relaxation Volume: 8.062865699970189 Relaxed Cell Vector: [13.356342492627926, -6.678171324325161, 11.566931823839948, -9.176972734116615e-06, 1.602649150608096e-06, 24.66477996798547] Unrelaxed Cell Vector: [13.924999860464593, -6.962499930232297, 12.0594036268571, 0.0, 0.0, 22.73942955097681] Relaxed Cell: [[ 1.33563425e+01 0.00000000e+00 0.00000000e+00] [-6.67817132e+00 1.15669318e+01 0.00000000e+00] [-9.17697273e-06 1.60264915e-06 2.46647800e+01]] Unrelaxed Cell: [[13.92499986 0. 0. ] [-6.96249993 12.05940363 0. ] [ 0. 0. 22.73942955]] Supercell Size: 6 Unrelaxed Cell: [[16.70999983 0. 0. ] [-8.35499992 14.47128435 0. ] [ 0. 0. 27.28731546]] Unrelaxed Cell Vector: [16.70999983255751, -8.354999916278755, 14.471284352228519, 0.0, 0.0, 27.28731546117217] Unrelaxed Cell Energy: -572.400000015025 Energy of Unrelaxed Cell With Vacancy: -572.400000015025 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:22 -569.238543* 0.6798 FIRE: 1 16:25:22 -569.307891* 0.6381 FIRE: 2 16:25:22 -569.422364* 0.5583 FIRE: 3 16:25:22 -569.545455* 0.4466 FIRE: 4 16:25:22 -569.645679* 0.3103 FIRE: 5 16:25:22 -569.710028* 0.1821 FIRE: 6 16:25:22 -569.744497* 0.2028 FIRE: 7 16:25:22 -569.760818* 0.2254 FIRE: 8 16:25:22 -569.763765* 0.2189 FIRE: 9 16:25:22 -569.769345* 0.2060 FIRE: 10 16:25:22 -569.776969* 0.1871 FIRE: 11 16:25:22 -569.785858* 0.1629 FIRE: 12 16:25:22 -569.795142* 0.1340 FIRE: 13 16:25:22 -569.803991* 0.1017 FIRE: 14 16:25:22 -569.811735* 0.0755 FIRE: 15 16:25:22 -569.818542* 0.0576 FIRE: 16 16:25:22 -569.823894* 0.0683 FIRE: 17 16:25:22 -569.827866* 0.0779 FIRE: 18 16:25:22 -569.831251* 0.0827 FIRE: 19 16:25:22 -569.835194* 0.0959 FIRE: 20 16:25:22 -569.840567* 0.0970 FIRE: 21 16:25:22 -569.847367* 0.0825 FIRE: 22 16:25:22 -569.854463* 0.0777 FIRE: 23 16:25:22 -569.860106* 0.0583 FIRE: 24 16:25:22 -569.863226* 0.0545 FIRE: 25 16:25:22 -569.864280* 0.0550 FIRE: 26 16:25:22 -569.864809* 0.0514 FIRE: 27 16:25:22 -569.865749* 0.0444 FIRE: 28 16:25:22 -569.866893* 0.0344 FIRE: 29 16:25:22 -569.868001* 0.0272 FIRE: 30 16:25:22 -569.868863* 0.0199 FIRE: 31 16:25:22 -569.869369* 0.0135 FIRE: 32 16:25:22 -569.869564* 0.0168 FIRE: 33 16:25:22 -569.869619* 0.0251 FIRE: 34 16:25:22 -569.869652* 0.0247 FIRE: 35 16:25:22 -569.869714* 0.0237 FIRE: 36 16:25:22 -569.869803* 0.0223 FIRE: 37 16:25:22 -569.869913* 0.0205 FIRE: 38 16:25:22 -569.870037* 0.0183 FIRE: 39 16:25:22 -569.870168* 0.0158 FIRE: 40 16:25:22 -569.870300* 0.0130 FIRE: 41 16:25:22 -569.870437* 0.0097 FIRE: 42 16:25:22 -569.870573* 0.0081 FIRE: 43 16:25:22 -569.870697* 0.0069 FIRE: 44 16:25:22 -569.870808* 0.0073 FIRE: 45 16:25:22 -569.870908* 0.0081 FIRE: 46 16:25:22 -569.871015* 0.0094 FIRE: 47 16:25:22 -569.871148* 0.0107 FIRE: 48 16:25:22 -569.871322* 0.0105 FIRE: 49 16:25:22 -569.871530* 0.0087 FIRE: 50 16:25:22 -569.871737* 0.0059 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -9.220742 Iterations: 214 Function evaluations: 454 Current VFE: -9.220741543367467 Energy of Supercell: -572.400000015025 Unrelaxed Cell Volume: 6598.486529727018 Current Relaxed Cell Volume: 6580.143929695072 Current Relaxation Volume: 18.34260003194595 Current Cell: [[ 1.60448018e+01 0.00000000e+00 0.00000000e+00] [-8.02240086e+00 1.38952059e+01 0.00000000e+00] [-5.88624151e-05 1.42801865e-04 2.95145421e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:29 -580.295742* 0.4000 FIRE: 1 16:25:29 -580.342826* 0.3632 FIRE: 2 16:25:29 -580.408368* 0.2929 FIRE: 3 16:25:29 -580.458846* 0.1949 FIRE: 4 16:25:29 -580.482935* 0.2121 FIRE: 5 16:25:29 -580.492974* 0.2458 FIRE: 6 16:25:29 -580.496194* 0.2293 FIRE: 7 16:25:29 -580.501951* 0.1976 FIRE: 8 16:25:29 -580.509056* 0.1533 FIRE: 9 16:25:29 -580.516130* 0.1055 FIRE: 10 16:25:29 -580.521981* 0.0892 FIRE: 11 16:25:29 -580.525989* 0.0768 FIRE: 12 16:25:29 -580.528369* 0.0651 FIRE: 13 16:25:29 -580.530131* 0.0855 FIRE: 14 16:25:29 -580.532285* 0.0968 FIRE: 15 16:25:29 -580.535718* 0.0875 FIRE: 16 16:25:29 -580.540530* 0.0781 FIRE: 17 16:25:29 -580.545651* 0.0554 FIRE: 18 16:25:29 -580.549350* 0.0540 FIRE: 19 16:25:29 -580.550962* 0.0844 FIRE: 20 16:25:29 -580.551245* 0.0792 FIRE: 21 16:25:29 -580.551749* 0.0690 FIRE: 22 16:25:29 -580.552363* 0.0546 FIRE: 23 16:25:29 -580.552961* 0.0371 FIRE: 24 16:25:29 -580.553426* 0.0237 FIRE: 25 16:25:29 -580.553695* 0.0174 FIRE: 26 16:25:29 -580.553785* 0.0189 FIRE: 27 16:25:29 -580.553793* 0.0187 FIRE: 28 16:25:29 -580.553808* 0.0183 FIRE: 29 16:25:29 -580.553831* 0.0176 FIRE: 30 16:25:29 -580.553860* 0.0168 FIRE: 31 16:25:29 -580.553894* 0.0159 FIRE: 32 16:25:29 -580.553932* 0.0148 FIRE: 33 16:25:29 -580.553972* 0.0136 FIRE: 34 16:25:29 -580.554019* 0.0121 FIRE: 35 16:25:29 -580.554070* 0.0105 FIRE: 36 16:25:29 -580.554126* 0.0089 FIRE: 37 16:25:29 -580.554185* 0.0077 FIRE: 38 16:25:29 -580.554248* 0.0075 FIRE: 39 16:25:29 -580.554316* 0.0099 FIRE: 40 16:25:29 -580.554393* 0.0117 FIRE: 41 16:25:29 -580.554483* 0.0123 FIRE: 42 16:25:29 -580.554588* 0.0112 FIRE: 43 16:25:29 -580.554704* 0.0084 FIRE: 44 16:25:29 -580.554822* 0.0053 FIRE: 45 16:25:29 -580.554930* 0.0045 FIRE: 46 16:25:29 -580.555024* 0.0056 FIRE: 47 16:25:29 -580.555106* 0.0052 FIRE: 48 16:25:29 -580.555166* 0.0029 FIRE: 49 16:25:29 -580.555177* 0.0036 FIRE: 50 16:25:29 -580.555179* 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -9.490296 Iterations: 197 Function evaluations: 423 Current VFE: -9.490295918471816 Energy of Supercell: -572.400000015025 Unrelaxed Cell Volume: 6598.486529727018 Current Relaxed Cell Volume: 6581.770877201796 Current Relaxation Volume: 16.71565252522214 Current Cell: [[ 1.60216060e+01 0.00000000e+00 0.00000000e+00] [-8.01080292e+00 1.38751177e+01 0.00000000e+00] [-6.01726276e-05 1.40042180e-04 2.96073842e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:35 -580.565296* 0.0133 FIRE: 1 16:25:35 -580.565327* 0.0119 FIRE: 2 16:25:35 -580.565374* 0.0093 FIRE: 3 16:25:35 -580.565415* 0.0058 FIRE: 4 16:25:35 -580.565441* 0.0052 FIRE: 5 16:25:35 -580.565457* 0.0061 FIRE: 6 16:25:35 -580.565469* 0.0050 FIRE: 7 16:25:35 -580.565480* 0.0061 FIRE: 8 16:25:35 -580.565488* 0.0065 FIRE: 9 16:25:35 -580.565497* 0.0054 FIRE: 10 16:25:35 -580.565506* 0.0034 FIRE: 11 16:25:35 -580.565509* 0.0024 FIRE: 12 16:25:35 -580.565510* 0.0022 FIRE: 13 16:25:35 -580.565513* 0.0020 FIRE: 14 16:25:35 -580.565516* 0.0016 FIRE: 15 16:25:35 -580.565519* 0.0013 FIRE: 16 16:25:35 -580.565521* 0.0013 FIRE: 17 16:25:35 -580.565522* 0.0011 FIRE: 18 16:25:35 -580.565523* 0.0009 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: -9.490530 Iterations: 192 Function evaluations: 419 Current VFE: -9.490529576394806 Energy of Supercell: -572.400000015025 Unrelaxed Cell Volume: 6598.486529727018 Current Relaxed Cell Volume: 6581.8619365259665 Current Relaxation Volume: 16.62459320105154 Current Cell: [[ 1.60210567e+01 0.00000000e+00 0.00000000e+00] [-8.01052833e+00 1.38746420e+01 0.00000000e+00] [-6.18300409e-05 1.39117246e-04 2.96098239e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:42 -580.565530* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -9.490530 Iterations: 256 Function evaluations: 491 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:50 -580.565530* 0.0010 FIRE: 1 16:25:50 -580.565530* 0.0008 FIRE: 2 16:25:50 -580.565531* 0.0005 FIRE: 3 16:25:50 -580.565531* 0.0004 FIRE: 4 16:25:50 -580.565531* 0.0005 FIRE: 5 16:25:50 -580.565532* 0.0005 FIRE: 6 16:25:50 -580.565532* 0.0006 FIRE: 7 16:25:50 -580.565532* 0.0004 FIRE: 8 16:25:50 -580.565532* 0.0004 FIRE: 9 16:25:50 -580.565533* 0.0004 FIRE: 10 16:25:50 -580.565533* 0.0003 FIRE: 11 16:25:50 -580.565533* 0.0003 FIRE: 12 16:25:50 -580.565533* 0.0002 FIRE: 13 16:25:50 -580.565533* 0.0001 FIRE: 14 16:25:50 -580.565533* 0.0001 FIRE: 15 16:25:50 -580.565533* 0.0001 FIRE: 16 16:25:50 -580.565533* 0.0002 FIRE: 17 16:25:50 -580.565533* 0.0002 FIRE: 18 16:25:50 -580.565533* 0.0002 FIRE: 19 16:25:50 -580.565533* 0.0001 FIRE: 20 16:25:50 -580.565533* 0.0001 Optimization terminated successfully. Current function value: -9.490533 Iterations: 429 Function evaluations: 809 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -9.490532837103729 Vacancy Formation Energy (unrelaxed): 1.8364567845150077 Unrelaxed Cell Volume: 6598.486529727018 Relaxed Cell Volume: 6581.8619365259665 Relaxation Volume: 16.62459320105154 Relaxed Cell Vector: [16.0210871620395, -8.010543608425575, 13.874668532422636, -3.273292192598408e-07, -9.121589891238619e-08, 29.609694482669305] Unrelaxed Cell Vector: [16.70999983255751, -8.354999916278755, 14.471284352228519, 0.0, 0.0, 27.28731546117217] Relaxed Cell: [[ 1.60210872e+01 0.00000000e+00 0.00000000e+00] [-8.01054361e+00 1.38746685e+01 0.00000000e+00] [-3.27329219e-07 -9.12158989e-08 2.96096945e+01]] Unrelaxed Cell: [[16.70999983 0. 0. ] [-8.35499992 14.47128435 0. ] [ 0. 0. 27.28731546]] Supercell Size: 7 Unrelaxed Cell: [[19.4949998 0. 0. ] [-9.7474999 16.88316508 0. ] [ 0. 0. 31.83520137]] Unrelaxed Cell Vector: [19.49499980465043, -9.747499902325215, 16.88316507759994, 0.0, 0.0, 31.835201371367532] Unrelaxed Cell Energy: -908.9500000238517 Energy of Unrelaxed Cell With Vacancy: -908.9500000238517 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:00 -905.788543* 0.6798 FIRE: 1 16:26:00 -905.857726* 0.6299 FIRE: 2 16:26:00 -905.970620* 0.5345 FIRE: 3 16:26:00 -906.088688* 0.4017 FIRE: 4 16:26:00 -906.178857* 0.2437 FIRE: 5 16:26:00 -906.229558* 0.1820 FIRE: 6 16:26:00 -906.252967* 0.2036 FIRE: 7 16:26:00 -906.267486* 0.2288 FIRE: 8 16:26:00 -906.283013* 0.2240 FIRE: 9 16:26:00 -906.293731* 0.2486 FIRE: 10 16:26:00 -906.297216* 0.2398 FIRE: 11 16:26:00 -906.303757* 0.2226 FIRE: 12 16:26:00 -906.312563* 0.1978 FIRE: 13 16:26:00 -906.322602* 0.1668 FIRE: 14 16:26:00 -906.332763* 0.1310 FIRE: 15 16:26:00 -906.342023* 0.1073 FIRE: 16 16:26:00 -906.349603* 0.0864 FIRE: 17 16:26:00 -906.355531* 0.0618 FIRE: 18 16:26:00 -906.359121* 0.0574 FIRE: 19 16:26:00 -906.360290* 0.0582 FIRE: 20 16:26:00 -906.360440* 0.0573 FIRE: 21 16:26:00 -906.360731* 0.0554 FIRE: 22 16:26:01 -906.361146* 0.0528 FIRE: 23 16:26:01 -906.361661* 0.0494 FIRE: 24 16:26:01 -906.362244* 0.0453 FIRE: 25 16:26:01 -906.362866* 0.0407 FIRE: 26 16:26:01 -906.363492* 0.0356 FIRE: 27 16:26:01 -906.364157* 0.0299 FIRE: 28 16:26:01 -906.364820* 0.0236 FIRE: 29 16:26:01 -906.365437* 0.0192 FIRE: 30 16:26:01 -906.365974* 0.0219 FIRE: 31 16:26:01 -906.366433* 0.0245 FIRE: 32 16:26:01 -906.366861* 0.0268 FIRE: 33 16:26:01 -906.367332* 0.0282 FIRE: 34 16:26:01 -906.367912* 0.0283 FIRE: 35 16:26:01 -906.368606* 0.0262 FIRE: 36 16:26:01 -906.369328* 0.0215 FIRE: 37 16:26:01 -906.369918* 0.0136 FIRE: 38 16:26:01 -906.370242* 0.0094 FIRE: 39 16:26:01 -906.370315* 0.0146 FIRE: 40 16:26:01 -906.370349* 0.0139 FIRE: 41 16:26:01 -906.370410* 0.0125 FIRE: 42 16:26:01 -906.370487* 0.0105 FIRE: 43 16:26:01 -906.370565* 0.0082 FIRE: 44 16:26:01 -906.370630* 0.0061 FIRE: 45 16:26:01 -906.370673* 0.0040 FIRE: 46 16:26:01 -906.370692* 0.0042 FIRE: 47 16:26:01 -906.370696* 0.0050 FIRE: 48 16:26:01 -906.370698* 0.0049 FIRE: 49 16:26:01 -906.370701* 0.0048 FIRE: 50 16:26:01 -906.370705* 0.0045 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -15.734617 Iterations: 217 Function evaluations: 470 Current VFE: -15.734617063220071 Energy of Supercell: -908.9500000238517 Unrelaxed Cell Volume: 10478.152220816515 Current Relaxed Cell Volume: 10448.837592571737 Current Relaxation Volume: 29.31462824477785 Current Cell: [[ 1.86984299e+01 0.00000000e+00 0.00000000e+00] [-9.34921522e+00 1.61933150e+01 0.00000000e+00] [ 1.29342339e-04 -6.38379211e-05 3.45085788e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:10 -923.359617* 0.3804 FIRE: 1 16:26:10 -923.405252* 0.3302 FIRE: 2 16:26:10 -923.468138* 0.2637 FIRE: 3 16:26:10 -923.514932* 0.1718 FIRE: 4 16:26:10 -923.534272* 0.2137 FIRE: 5 16:26:10 -923.538596* 0.2488 FIRE: 6 16:26:11 -923.541589* 0.2321 FIRE: 7 16:26:11 -923.546900* 0.1999 FIRE: 8 16:26:11 -923.553354* 0.1547 FIRE: 9 16:26:11 -923.559580* 0.1001 FIRE: 10 16:26:11 -923.564384* 0.0629 FIRE: 11 16:26:11 -923.567116* 0.0382 FIRE: 12 16:26:11 -923.568003* 0.0644 FIRE: 13 16:26:11 -923.568090* 0.0632 FIRE: 14 16:26:11 -923.568259* 0.0608 FIRE: 15 16:26:11 -923.568504* 0.0573 FIRE: 16 16:26:11 -923.568812* 0.0527 FIRE: 17 16:26:11 -923.569172* 0.0471 FIRE: 18 16:26:11 -923.569568* 0.0407 FIRE: 19 16:26:11 -923.569986* 0.0348 FIRE: 20 16:26:11 -923.570459* 0.0309 FIRE: 21 16:26:11 -923.570975* 0.0302 FIRE: 22 16:26:11 -923.571522* 0.0313 FIRE: 23 16:26:11 -923.572092* 0.0331 FIRE: 24 16:26:11 -923.572688* 0.0357 FIRE: 25 16:26:11 -923.573334* 0.0375 FIRE: 26 16:26:11 -923.574073* 0.0379 FIRE: 27 16:26:11 -923.574947* 0.0363 FIRE: 28 16:26:11 -923.575958* 0.0324 FIRE: 29 16:26:11 -923.577038* 0.0259 FIRE: 30 16:26:11 -923.578047* 0.0170 FIRE: 31 16:26:11 -923.578863* 0.0130 FIRE: 32 16:26:11 -923.579508* 0.0202 FIRE: 33 16:26:11 -923.580041* 0.0155 FIRE: 34 16:26:11 -923.580329* 0.0081 FIRE: 35 16:26:11 -923.580204* 0.0172 FIRE: 36 16:26:11 -923.580231* 0.0156 FIRE: 37 16:26:11 -923.580279* 0.0127 FIRE: 38 16:26:11 -923.580336* 0.0087 FIRE: 39 16:26:11 -923.580391* 0.0065 FIRE: 40 16:26:11 -923.580438* 0.0074 FIRE: 41 16:26:11 -923.580477* 0.0080 FIRE: 42 16:26:11 -923.580515* 0.0081 FIRE: 43 16:26:11 -923.580561* 0.0084 FIRE: 44 16:26:11 -923.580617* 0.0073 FIRE: 45 16:26:11 -923.580674* 0.0040 FIRE: 46 16:26:11 -923.580712* 0.0023 FIRE: 47 16:26:11 -923.580727* 0.0047 FIRE: 48 16:26:11 -923.580729* 0.0045 FIRE: 49 16:26:11 -923.580733* 0.0040 FIRE: 50 16:26:11 -923.580737* 0.0032 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -15.959360 Iterations: 200 Function evaluations: 426 Current VFE: -15.95936012058155 Energy of Supercell: -908.9500000238517 Unrelaxed Cell Volume: 10478.152220816515 Current Relaxed Cell Volume: 10450.49631028159 Current Relaxation Volume: 27.65591053492608 Current Cell: [[ 1.86856171e+01 0.00000000e+00 0.00000000e+00] [-9.34280864e+00 1.61822191e+01 0.00000000e+00] [ 1.29128619e-04 -6.46256004e-05 3.45614054e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:23 -923.584360* 0.0073 FIRE: 1 16:26:23 -923.584369* 0.0067 FIRE: 2 16:26:23 -923.584384* 0.0054 FIRE: 3 16:26:23 -923.584399* 0.0037 FIRE: 4 16:26:23 -923.584411* 0.0017 FIRE: 5 16:26:23 -923.584419* 0.0018 FIRE: 6 16:26:23 -923.584424* 0.0020 FIRE: 7 16:26:23 -923.584427* 0.0025 FIRE: 8 16:26:23 -923.584430* 0.0027 FIRE: 9 16:26:23 -923.584434* 0.0024 FIRE: 10 16:26:23 -923.584438* 0.0019 FIRE: 11 16:26:23 -923.584442* 0.0016 FIRE: 12 16:26:23 -923.584446* 0.0015 FIRE: 13 16:26:23 -923.584448* 0.0015 FIRE: 14 16:26:23 -923.584449* 0.0014 FIRE: 15 16:26:23 -923.584450* 0.0011 FIRE: 16 16:26:23 -923.584451* 0.0008 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: -15.959451 Iterations: 283 Function evaluations: 544 Current VFE: -15.959451201870252 Energy of Supercell: -908.9500000238517 Unrelaxed Cell Volume: 10478.152220816515 Current Relaxed Cell Volume: 10450.529428686685 Current Relaxation Volume: 27.622792129830486 Current Cell: [[ 1.86854696e+01 0.00000000e+00 0.00000000e+00] [-9.34273548e+00 1.61820914e+01 0.00000000e+00] [ 2.62701401e-05 -9.47208047e-05 3.45620605e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:35 -923.584451* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -15.959451 Iterations: 291 Function evaluations: 559 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:47 -923.584451* 0.0009 FIRE: 1 16:26:47 -923.584451* 0.0008 FIRE: 2 16:26:47 -923.584452* 0.0006 FIRE: 3 16:26:47 -923.584452* 0.0005 FIRE: 4 16:26:47 -923.584453* 0.0003 FIRE: 5 16:26:47 -923.584453* 0.0003 FIRE: 6 16:26:47 -923.584454* 0.0004 FIRE: 7 16:26:47 -923.584454* 0.0005 FIRE: 8 16:26:47 -923.584454* 0.0005 FIRE: 9 16:26:47 -923.584454* 0.0004 FIRE: 10 16:26:47 -923.584455* 0.0001 FIRE: 11 16:26:47 -923.584455* 0.0002 FIRE: 12 16:26:47 -923.584455* 0.0002 FIRE: 13 16:26:47 -923.584455* 0.0002 FIRE: 14 16:26:47 -923.584455* 0.0002 FIRE: 15 16:26:47 -923.584455* 0.0001 FIRE: 16 16:26:47 -923.584455* 0.0001 FIRE: 17 16:26:47 -923.584455* 0.0001 FIRE: 18 16:26:47 -923.584455* 0.0001 FIRE: 19 16:26:47 -923.584455* 0.0001 FIRE: 20 16:26:47 -923.584455* 0.0001 Optimization terminated successfully. Current function value: -15.959455 Iterations: 385 Function evaluations: 731 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -15.959454835114798 Vacancy Formation Energy (unrelaxed): 1.8364567845156898 Unrelaxed Cell Volume: 10478.152220816515 Relaxed Cell Volume: 10450.529428686685 Relaxation Volume: 27.622792129830486 Relaxed Cell Vector: [18.685473189802373, -9.342736661152923, 16.182094699340517, 4.893926288579966e-07, 6.700898879151194e-07, 34.562053641364955] Unrelaxed Cell Vector: [19.49499980465043, -9.747499902325215, 16.88316507759994, 0.0, 0.0, 31.835201371367532] Relaxed Cell: [[ 1.86854732e+01 0.00000000e+00 0.00000000e+00] [-9.34273666e+00 1.61820947e+01 0.00000000e+00] [ 4.89392629e-07 6.70089888e-07 3.45620536e+01]] Unrelaxed Cell: [[19.4949998 0. 0. ] [-9.7474999 16.88316508 0. ] [ 0. 0. 31.83520137]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8364567845160877, 1.8364567845150077, 1.8364567845156898] Formation Energy By Size: [-4.7707536282425735, -9.490532837103729, -15.959454835114798] Relaxation Volume By Size: [8.062865699970189, 16.62459320105154, 27.622792129830486] [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: [1.83645678 1.83645678] Fitting Results: (array([1.83645678e+00, 3.20412738e-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: [-4.77075363 -9.49053284] Fitting Results: (array([ -15.97374604, 1400.37405098]), 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: [ 8.0628657 16.6245932] Fitting Results: (array([ 28.3852079 , -2540.29277505]), 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: [1.83645678 1.83645678] Fitting Results: (array([ 1.83645678e+00, -3.98069679e-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: [ -9.49053284 -15.95945484] Fitting Results: (array([ -26.96171587, 3773.77553534]), 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: [16.6245932 27.62279213] Fitting Results: (array([ 46.32839031, -6416.02017508]), 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: [1.83645678 1.83645678 1.83645678] Fitting Results: (array([1.83645678e+00, 1.11975127e-10]), array([4.29101578e-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: [ -4.77075363 -9.49053284 -15.95945484] Fitting Results: (array([ -20.89962623, 2089.28704196]), array([4.68294613]), 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: [ 8.0628657 16.6245932 27.62279213] Fitting Results: (array([ 36.429093 , -3665.27688455]), array([12.48772105]), 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: [1.83645678 1.83645678 1.83645678] Fitting Results: (array([ 1.83645678e+00, -4.25113190e-09, 1.85999858e-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: [ -4.77075363 -9.49053284 -15.95945484] Fitting Results: (array([-3.84813617e+01, 1.65029841e+04, -6.14457907e+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: [ 8.0628657 16.6245932 27.62279213] Fitting Results: (array([ 6.51397912e+01, -2.72026182e+04, 1.00340012e+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: [1.83645678 1.83645678 1.83645678] Fitting Results: (array([ 1.83645678e+00, -2.15565534e-09, 4.36031355e-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: [ -4.77075363 -9.49053284 -15.95945484] Fitting Results: (array([-3.53204074e+01, 9.58049422e+03, -1.44044688e+05]), 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: [ 8.0628657 16.6245932 27.62279213] Fitting Results: (array([ 5.99780024e+01, -1.58983007e+04, 2.35222716e+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: [1.83645678 1.83645678 1.83645678] Fitting Results: (array([ 1.83645678e+00, -1.46404204e-09, 1.41299077e-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: [ -4.77075363 -9.49053284 -15.95945484] Fitting Results: (array([-3.32621573e+01, 7.29572229e+03, -4.66787104e+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: [ 8.0628657 16.6245932 27.62279213] Fitting Results: (array([ 5.66169123e+01, -1.21673040e+04, 7.62256020e+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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.8364567845135245, 1.8364567845168502], [1.8364567845150153], [1.836456784520337], [1.83645678451938], [1.836456784518758]] Formation Energy Fits By Size: [[-15.973746036088828, -26.961715871102125], [-20.89962623205649], [-38.4813616658741], [-35.32040736424782], [-33.2621572902611]] Relaxation Volume Fits By Size: [[28.385207900339108, 46.328390307911214], [36.42909300388679], [65.13979121907546], [59.978002420261255], [56.616912330601586]] [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" 1.8364567845168502 "source-unit" "eV" "source-std-uncert-value" 3.6332445461101446e-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" 2.7849999720929186 "source-unit" "angstrom" } "host-b" { "source-value" 2.784999972092918 "source-unit" "angstrom" } "host-c" { "source-value" 4.547885910195362 "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" 1.3250000000347484 "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" 2.7849999720929186 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.784999972092918 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.547885910195362 "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" -26.961715871102125 "source-unit" "eV" "source-std-uncert-value" 11.519645794772543 } "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" 2.7849999720929186 "source-unit" "angstrom" } "host-b" { "source-value" 2.784999972092918 "source-unit" "angstrom" } "host-c" { "source-value" 4.547885910195362 "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" 1.3250000000347484 "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" 2.7849999720929186 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.784999972092918 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.547885910195362 "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" 46.328390307911214 "source-unit" "angstrom^3" "source-std-uncert-value" 18.81140102523133 } "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" 2.7849999720929186 "source-unit" "angstrom" } "host-b" { "source-value" 2.784999972092918 "source-unit" "angstrom" } "host-c" { "source-value" 4.547885910195362 "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" ] } } ]