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: Al fcc MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 [4.049999997019768] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19999999 0. 0. ] [ 0. 16.19999999 0. ] [ 0. 0. 16.19999999]] Unrelaxed Cell Vector: [16.19999998807907, 0.0, 16.19999998807907, 0.0, 0.0, 16.19999998807907] Unrelaxed Cell Energy: -858.3680000300433 Energy of Unrelaxed Cell With Vacancy: -858.3680000300433 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:01 -853.423681* 0.5912 FIRE: 1 16:51:01 -853.482296* 0.5402 FIRE: 2 16:51:01 -853.578583* 0.4435 FIRE: 3 16:51:01 -853.679806* 0.3108 FIRE: 4 16:51:01 -853.755413* 0.1562 FIRE: 5 16:51:01 -853.790058* 0.0936 FIRE: 6 16:51:01 -853.790181* 0.1318 FIRE: 7 16:51:01 -853.792130* 0.1277 FIRE: 8 16:51:01 -853.795805* 0.1197 FIRE: 9 16:51:01 -853.800789* 0.1079 FIRE: 10 16:51:01 -853.806527* 0.0928 FIRE: 11 16:51:01 -853.812395* 0.0748 FIRE: 12 16:51:01 -853.817791* 0.0545 FIRE: 13 16:51:01 -853.822212* 0.0383 FIRE: 14 16:51:01 -853.825596* 0.0296 FIRE: 15 16:51:01 -853.827471* 0.0273 FIRE: 16 16:51:01 -853.827883* 0.0422 FIRE: 17 16:51:01 -853.827979* 0.0418 FIRE: 18 16:51:01 -853.828166* 0.0408 FIRE: 19 16:51:01 -853.828435* 0.0394 FIRE: 20 16:51:01 -853.828772* 0.0375 FIRE: 21 16:51:01 -853.829162* 0.0353 FIRE: 22 16:51:01 -853.829585* 0.0326 FIRE: 23 16:51:01 -853.830024* 0.0297 FIRE: 24 16:51:01 -853.830505* 0.0261 FIRE: 25 16:51:01 -853.831006* 0.0219 FIRE: 26 16:51:01 -853.831494* 0.0196 FIRE: 27 16:51:01 -853.831938* 0.0170 FIRE: 28 16:51:01 -853.832315* 0.0140 FIRE: 29 16:51:01 -853.832632* 0.0128 FIRE: 30 16:51:01 -853.832930* 0.0157 FIRE: 31 16:51:01 -853.833261* 0.0172 FIRE: 32 16:51:01 -853.833656* 0.0163 FIRE: 33 16:51:01 -853.834082* 0.0126 FIRE: 34 16:51:01 -853.834421* 0.0093 FIRE: 35 16:51:01 -853.834518* 0.0071 FIRE: 36 16:51:01 -853.834525* 0.0069 FIRE: 37 16:51:01 -853.834540* 0.0064 FIRE: 38 16:51:01 -853.834559* 0.0058 FIRE: 39 16:51:01 -853.834581* 0.0051 FIRE: 40 16:51:01 -853.834604* 0.0042 FIRE: 41 16:51:01 -853.834625* 0.0032 FIRE: 42 16:51:01 -853.834643* 0.0029 FIRE: 43 16:51:01 -853.834659* 0.0028 FIRE: 44 16:51:01 -853.834672* 0.0033 FIRE: 45 16:51:01 -853.834685* 0.0034 FIRE: 46 16:51:01 -853.834696* 0.0031 FIRE: 47 16:51:01 -853.834707* 0.0022 FIRE: 48 16:51:02 -853.834713* 0.0012 FIRE: 49 16:51:02 -853.834711* 0.0016 FIRE: 50 16:51:02 -853.834711* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.179089 Iterations: 256 Function evaluations: 504 Current VFE: 1.179088500091666 Energy of Supercell: -858.3680000300433 Unrelaxed Cell Volume: 4251.527990614415 Current Relaxed Cell Volume: 4246.9124176807545 Current Relaxation Volume: 4.615572933660587 Current Cell: [[1.61941354e+01 0.00000000e+00 0.00000000e+00] [5.81075360e-05 1.61941354e+01 0.00000000e+00] [3.92884452e-05 4.00570729e-05 1.61941356e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:14 -853.835912* 0.0029 FIRE: 1 16:51:14 -853.835913* 0.0027 FIRE: 2 16:51:14 -853.835916* 0.0023 FIRE: 3 16:51:14 -853.835920* 0.0017 FIRE: 4 16:51:14 -853.835923* 0.0011 FIRE: 5 16:51:14 -853.835926* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.179074 Iterations: 410 Function evaluations: 720 Current VFE: 1.1790742663338278 Energy of Supercell: -858.3680000300433 Unrelaxed Cell Volume: 4251.527990614415 Current Relaxed Cell Volume: 4246.89990027434 Current Relaxation Volume: 4.6280903400747775 Current Cell: [[ 1.61941196e+01 0.00000000e+00 0.00000000e+00] [ 7.52567394e-08 1.61941197e+01 0.00000000e+00] [-1.69770161e-07 1.98548157e-07 1.61941194e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:31 -853.835926* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.179074 Iterations: 103 Function evaluations: 247 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:37 -853.835926* 0.0007 FIRE: 1 16:51:37 -853.835926* 0.0007 FIRE: 2 16:51:37 -853.835927* 0.0006 FIRE: 3 16:51:37 -853.835927* 0.0005 FIRE: 4 16:51:37 -853.835928* 0.0004 FIRE: 5 16:51:37 -853.835928* 0.0004 FIRE: 6 16:51:37 -853.835929* 0.0003 FIRE: 7 16:51:37 -853.835929* 0.0002 FIRE: 8 16:51:37 -853.835929* 0.0001 FIRE: 9 16:51:37 -853.835929* 0.0002 FIRE: 10 16:51:37 -853.835929* 0.0002 FIRE: 11 16:51:37 -853.835929* 0.0002 FIRE: 12 16:51:37 -853.835929* 0.0002 FIRE: 13 16:51:37 -853.835929* 0.0001 FIRE: 14 16:51:37 -853.835929* 0.0001 FIRE: 15 16:51:37 -853.835929* 0.0001 FIRE: 16 16:51:37 -853.835929* 0.0001 FIRE: 17 16:51:37 -853.835929* 0.0001 FIRE: 18 16:51:37 -853.835929* 0.0001 FIRE: 19 16:51:37 -853.835929* 0.0001 FIRE: 20 16:51:37 -853.835929* 0.0000 Optimization terminated successfully. Current function value: 1.179071 Iterations: 181 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1790708440264552 Vacancy Formation Energy (unrelaxed): 1.5913192795932218 Unrelaxed Cell Volume: 4251.527990614415 Relaxed Cell Volume: 4246.89990027434 Relaxation Volume: 4.6280903400747775 Relaxed Cell Vector: [16.194111905356912, 7.715428936247279e-08, 16.194111973825564, -1.7215092503809526e-07, 1.9722154350153128e-07, 16.194112071886472] Unrelaxed Cell Vector: [16.19999998807907, 0.0, 16.19999998807907, 0.0, 0.0, 16.19999998807907] Relaxed Cell: [[ 1.61941119e+01 0.00000000e+00 0.00000000e+00] [ 7.71542894e-08 1.61941120e+01 0.00000000e+00] [-1.72150925e-07 1.97221544e-07 1.61941121e+01]] Unrelaxed Cell: [[16.19999999 0. 0. ] [ 0. 16.19999999 0. ] [ 0. 0. 16.19999999]] Supercell Size: 5 Unrelaxed Cell: [[20.24999999 0. 0. ] [ 0. 20.24999999 0. ] [ 0. 0. 20.24999999]] Unrelaxed Cell Vector: [20.24999998509884, 0.0, 20.24999998509884, 0.0, 0.0, 20.24999998509884] Unrelaxed Cell Energy: -1676.5000000586695 Energy of Unrelaxed Cell With Vacancy: -1676.5000000586695 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:41 -1671.555681* 0.5912 FIRE: 1 16:51:41 -1671.614296* 0.5402 FIRE: 2 16:51:41 -1671.710587* 0.4435 FIRE: 3 16:51:41 -1671.811842* 0.3108 FIRE: 4 16:51:41 -1671.887526* 0.1562 FIRE: 5 16:51:41 -1671.922229* 0.0937 FIRE: 6 16:51:41 -1671.922267* 0.1320 FIRE: 7 16:51:41 -1671.924213* 0.1279 FIRE: 8 16:51:41 -1671.927888* 0.1199 FIRE: 9 16:51:41 -1671.932883* 0.1082 FIRE: 10 16:51:41 -1671.938653* 0.0931 FIRE: 11 16:51:41 -1671.944586* 0.0751 FIRE: 12 16:51:41 -1671.950085* 0.0549 FIRE: 13 16:51:41 -1671.954650* 0.0394 FIRE: 14 16:51:41 -1671.958226* 0.0325 FIRE: 15 16:51:41 -1671.960314* 0.0264 FIRE: 16 16:51:41 -1671.960894* 0.0418 FIRE: 17 16:51:41 -1671.960985* 0.0413 FIRE: 18 16:51:41 -1671.961164* 0.0404 FIRE: 19 16:51:41 -1671.961422* 0.0390 FIRE: 20 16:51:41 -1671.961747* 0.0372 FIRE: 21 16:51:41 -1671.962125* 0.0350 FIRE: 22 16:51:42 -1671.962540* 0.0324 FIRE: 23 16:51:42 -1671.962974* 0.0295 FIRE: 24 16:51:42 -1671.963459* 0.0260 FIRE: 25 16:51:42 -1671.963976* 0.0218 FIRE: 26 16:51:42 -1671.964503* 0.0196 FIRE: 27 16:51:42 -1671.965014* 0.0173 FIRE: 28 16:51:42 -1671.965494* 0.0149 FIRE: 29 16:51:42 -1671.965947* 0.0145 FIRE: 30 16:51:42 -1671.966402* 0.0140 FIRE: 31 16:51:42 -1671.966897* 0.0158 FIRE: 32 16:51:42 -1671.967450* 0.0153 FIRE: 33 16:51:42 -1671.968021* 0.0123 FIRE: 34 16:51:42 -1671.968501* 0.0069 FIRE: 35 16:51:42 -1671.968747* 0.0065 FIRE: 36 16:51:42 -1671.968711* 0.0086 FIRE: 37 16:51:42 -1671.968728* 0.0083 FIRE: 38 16:51:42 -1671.968759* 0.0076 FIRE: 39 16:51:42 -1671.968800* 0.0067 FIRE: 40 16:51:42 -1671.968845* 0.0055 FIRE: 41 16:51:42 -1671.968889* 0.0041 FIRE: 42 16:51:42 -1671.968926* 0.0030 FIRE: 43 16:51:42 -1671.968957* 0.0030 FIRE: 44 16:51:42 -1671.968982* 0.0030 FIRE: 45 16:51:42 -1671.969005* 0.0039 FIRE: 46 16:51:42 -1671.969030* 0.0042 FIRE: 47 16:51:42 -1671.969060* 0.0038 FIRE: 48 16:51:42 -1671.969091* 0.0028 FIRE: 49 16:51:42 -1671.969116* 0.0014 FIRE: 50 16:51:42 -1671.969124* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.177260 Iterations: 381 Function evaluations: 695 Current VFE: 1.1772596098617214 Energy of Supercell: -1676.5000000586695 Unrelaxed Cell Volume: 8303.765606668787 Current Relaxed Cell Volume: 8299.152713611915 Current Relaxation Volume: 4.612893056872053 Current Cell: [[2.02462492e+01 0.00000000e+00 0.00000000e+00] [2.47574456e-05 2.02462487e+01 0.00000000e+00] [4.40031039e-05 5.35873521e-06 2.02462507e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:03 -1671.969740* 0.0019 FIRE: 1 16:52:03 -1671.969743* 0.0018 FIRE: 2 16:52:03 -1671.969747* 0.0015 FIRE: 3 16:52:03 -1671.969752* 0.0011 FIRE: 4 16:52:03 -1671.969755* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.177245 Iterations: 263 Function evaluations: 505 Current VFE: 1.1772447547532465 Energy of Supercell: -1676.5000000586695 Unrelaxed Cell Volume: 8303.765606668787 Current Relaxed Cell Volume: 8299.145563753875 Current Relaxation Volume: 4.620042914912119 Current Cell: [[2.02462439e+01 0.00000000e+00 0.00000000e+00] [2.78801301e-06 2.02462440e+01 0.00000000e+00] [8.38010857e-07 1.35737532e-05 2.02462434e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:20 -1671.969755* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.177245 Iterations: 161 Function evaluations: 350 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:32 -1671.969755* 0.0009 FIRE: 1 16:52:32 -1671.969756* 0.0008 FIRE: 2 16:52:32 -1671.969757* 0.0007 FIRE: 3 16:52:32 -1671.969759* 0.0006 FIRE: 4 16:52:32 -1671.969761* 0.0006 FIRE: 5 16:52:32 -1671.969763* 0.0005 FIRE: 6 16:52:32 -1671.969765* 0.0004 FIRE: 7 16:52:32 -1671.969766* 0.0003 FIRE: 8 16:52:32 -1671.969768* 0.0003 FIRE: 9 16:52:32 -1671.969769* 0.0003 FIRE: 10 16:52:32 -1671.969770* 0.0003 FIRE: 11 16:52:32 -1671.969770* 0.0003 FIRE: 12 16:52:32 -1671.969771* 0.0003 FIRE: 13 16:52:32 -1671.969771* 0.0003 FIRE: 14 16:52:32 -1671.969771* 0.0002 FIRE: 15 16:52:32 -1671.969771* 0.0002 FIRE: 16 16:52:32 -1671.969771* 0.0002 FIRE: 17 16:52:32 -1671.969771* 0.0002 FIRE: 18 16:52:32 -1671.969771* 0.0002 FIRE: 19 16:52:32 -1671.969771* 0.0001 FIRE: 20 16:52:32 -1671.969771* 0.0001 Optimization terminated successfully. Current function value: 1.177229 Iterations: 179 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1772287811841124 Vacancy Formation Energy (unrelaxed): 1.5913192795946998 Unrelaxed Cell Volume: 8303.765606668787 Relaxed Cell Volume: 8299.145563753875 Relaxation Volume: 4.620042914912119 Relaxed Cell Vector: [20.246233709436275, 2.8561491705137906e-06, 20.246233635882994, 8.600760254020031e-07, 1.333966155676937e-05, 20.246233802087566] Unrelaxed Cell Vector: [20.24999998509884, 0.0, 20.24999998509884, 0.0, 0.0, 20.24999998509884] Relaxed Cell: [[2.02462337e+01 0.00000000e+00 0.00000000e+00] [2.85614917e-06 2.02462336e+01 0.00000000e+00] [8.60076025e-07 1.33396616e-05 2.02462338e+01]] Unrelaxed Cell: [[20.24999999 0. 0. ] [ 0. 20.24999999 0. ] [ 0. 0. 20.24999999]] Supercell Size: 6 Unrelaxed Cell: [[24.29999998 0. 0. ] [ 0. 24.29999998 0. ] [ 0. 0. 24.29999998]] Unrelaxed Cell Vector: [24.299999982118607, 0.0, 24.299999982118607, 0.0, 0.0, 24.299999982118607] Unrelaxed Cell Energy: -2896.992000101524 Energy of Unrelaxed Cell With Vacancy: -2896.992000101524 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:45 -2892.047681* 0.5912 FIRE: 1 16:52:45 -2892.106296* 0.5402 FIRE: 2 16:52:45 -2892.202587* 0.4435 FIRE: 3 16:52:45 -2892.303842* 0.3108 FIRE: 4 16:52:45 -2892.379529* 0.1562 FIRE: 5 16:52:45 -2892.414238* 0.0937 FIRE: 6 16:52:45 -2892.414276* 0.1320 FIRE: 7 16:52:45 -2892.416219* 0.1279 FIRE: 8 16:52:45 -2892.419889* 0.1199 FIRE: 9 16:52:45 -2892.424877* 0.1082 FIRE: 10 16:52:45 -2892.430640* 0.0931 FIRE: 11 16:52:45 -2892.436566* 0.0751 FIRE: 12 16:52:45 -2892.442062* 0.0549 FIRE: 13 16:52:45 -2892.446630* 0.0396 FIRE: 14 16:52:45 -2892.450225* 0.0329 FIRE: 15 16:52:45 -2892.452354* 0.0263 FIRE: 16 16:52:45 -2892.453001* 0.0417 FIRE: 17 16:52:45 -2892.453094* 0.0413 FIRE: 18 16:52:45 -2892.453275* 0.0403 FIRE: 19 16:52:45 -2892.453535* 0.0390 FIRE: 20 16:52:45 -2892.453864* 0.0372 FIRE: 21 16:52:45 -2892.454245* 0.0350 FIRE: 22 16:52:45 -2892.454664* 0.0324 FIRE: 23 16:52:45 -2892.455103* 0.0295 FIRE: 24 16:52:45 -2892.455591* 0.0260 FIRE: 25 16:52:45 -2892.456113* 0.0218 FIRE: 26 16:52:45 -2892.456646* 0.0195 FIRE: 27 16:52:45 -2892.457164* 0.0173 FIRE: 28 16:52:45 -2892.457655* 0.0154 FIRE: 29 16:52:45 -2892.458126* 0.0146 FIRE: 30 16:52:45 -2892.458611* 0.0139 FIRE: 31 16:52:45 -2892.459151* 0.0157 FIRE: 32 16:52:45 -2892.459766* 0.0151 FIRE: 33 16:52:45 -2892.460415* 0.0120 FIRE: 34 16:52:45 -2892.460987* 0.0067 FIRE: 35 16:52:45 -2892.461339* 0.0061 FIRE: 36 16:52:45 -2892.461429* 0.0086 FIRE: 37 16:52:45 -2892.461447* 0.0082 FIRE: 38 16:52:45 -2892.461482* 0.0076 FIRE: 39 16:52:45 -2892.461528* 0.0066 FIRE: 40 16:52:45 -2892.461578* 0.0055 FIRE: 41 16:52:45 -2892.461627* 0.0041 FIRE: 42 16:52:45 -2892.461669* 0.0027 FIRE: 43 16:52:45 -2892.461704* 0.0026 FIRE: 44 16:52:45 -2892.461735* 0.0033 FIRE: 45 16:52:45 -2892.461764* 0.0042 FIRE: 46 16:52:46 -2892.461796* 0.0045 FIRE: 47 16:52:46 -2892.461836* 0.0042 FIRE: 48 16:52:46 -2892.461878* 0.0031 FIRE: 49 16:52:46 -2892.461915* 0.0017 FIRE: 50 16:52:46 -2892.461934* 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.176709 Iterations: 228 Function evaluations: 473 Current VFE: 1.1767093029175157 Energy of Supercell: -2896.992000101524 Unrelaxed Cell Volume: 14348.906968323648 Current Relaxed Cell Volume: 14344.300124804431 Current Relaxation Volume: 4.606843519217364 Current Cell: [[2.42973998e+01 0.00000000e+00 0.00000000e+00] [4.62699564e-05 2.42973991e+01 0.00000000e+00] [4.61445681e-05 3.93971971e-05 2.42973985e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:06 -2892.462291* 0.0021 FIRE: 1 16:53:06 -2892.462295* 0.0019 FIRE: 2 16:53:06 -2892.462302* 0.0017 FIRE: 3 16:53:06 -2892.462311* 0.0013 FIRE: 4 16:53:06 -2892.462318* 0.0010 FIRE: 5 16:53:06 -2892.462326* 0.0010 FIRE: 6 16:53:06 -2892.462334* 0.0011 FIRE: 7 16:53:06 -2892.462343* 0.0010 FIRE: 8 16:53:06 -2892.462352* 0.0008 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.176648 Iterations: 294 Function evaluations: 554 Current VFE: 1.176648284435032 Energy of Supercell: -2896.992000101524 Unrelaxed Cell Volume: 14348.906968323648 Current Relaxed Cell Volume: 14344.281630188156 Current Relaxation Volume: 4.6253381354927114 Current Cell: [[ 2.42973887e+01 0.00000000e+00 0.00000000e+00] [ 3.67747253e-06 2.42973881e+01 0.00000000e+00] [-6.55273899e-06 5.07631599e-06 2.42973892e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:37 -2892.462352* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.176648 Iterations: 103 Function evaluations: 262 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:51 -2892.462352* 0.0008 FIRE: 1 16:53:51 -2892.462353* 0.0007 FIRE: 2 16:53:51 -2892.462354* 0.0006 FIRE: 3 16:53:51 -2892.462356* 0.0004 FIRE: 4 16:53:51 -2892.462358* 0.0004 FIRE: 5 16:53:51 -2892.462361* 0.0004 FIRE: 6 16:53:51 -2892.462364* 0.0004 FIRE: 7 16:53:51 -2892.462367* 0.0003 FIRE: 8 16:53:51 -2892.462371* 0.0003 FIRE: 9 16:53:51 -2892.462375* 0.0002 FIRE: 10 16:53:51 -2892.462379* 0.0002 FIRE: 11 16:53:51 -2892.462382* 0.0002 FIRE: 12 16:53:51 -2892.462385* 0.0001 FIRE: 13 16:53:51 -2892.462387* 0.0002 FIRE: 14 16:53:52 -2892.462386* 0.0001 FIRE: 15 16:53:52 -2892.462386* 0.0001 FIRE: 16 16:53:52 -2892.462386* 0.0001 FIRE: 17 16:53:52 -2892.462386* 0.0001 FIRE: 18 16:53:52 -2892.462386* 0.0001 FIRE: 19 16:53:52 -2892.462386* 0.0001 FIRE: 20 16:53:52 -2892.462386* 0.0001 Optimization terminated successfully. Current function value: 1.176614 Iterations: 184 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1766136076130351 Vacancy Formation Energy (unrelaxed): 1.5913192795933355 Unrelaxed Cell Volume: 14348.906968323648 Relaxed Cell Volume: 14344.281630188156 Relaxation Volume: 4.6253381354927114 Relaxed Cell Vector: [24.29738429098294, 3.7553006103625493e-06, 24.297385004338473, -6.483042431956855e-06, 5.13936317519332e-06, 24.29738497238408] Unrelaxed Cell Vector: [24.299999982118607, 0.0, 24.299999982118607, 0.0, 0.0, 24.299999982118607] Relaxed Cell: [[ 2.42973843e+01 0.00000000e+00 0.00000000e+00] [ 3.75530061e-06 2.42973850e+01 0.00000000e+00] [-6.48304243e-06 5.13936318e-06 2.42973850e+01]] Unrelaxed Cell: [[24.29999998 0. 0. ] [ 0. 24.29999998 0. ] [ 0. 0. 24.29999998]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5913192795932218, 1.5913192795946998, 1.5913192795933355] Formation Energy By Size: [1.1790708440264552, 1.1772287811841124, 1.1766136076130351] Relaxation Volume By Size: [4.6280903400747775, 4.620042914912119, 4.6253381354927114] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.59131928 1.59131928] Fitting Results: (array([ 1.59131928e+00, -1.93847226e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.17907084 1.17722878] Fitting Results: (array([1.17529613, 0.24158201]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.62809034 4.62004291] Fitting Results: (array([4.61159971, 1.05540002]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.59131928 1.59131928] Fitting Results: (array([1.59131928e+00, 4.04825050e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.17722878 1.17661361] Fitting Results: (array([1.17576859, 0.18252403]), 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: [4.62004291 4.62533814] Fitting Results: (array([ 4.63261179, -1.5711094 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.59131928 1.59131928 1.59131928] Fitting Results: (array([ 1.59131928e+00, -4.15951256e-11]), array([1.24288774e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.17907084 1.17722878 1.17661361] Fitting Results: (array([1.17550392, 0.22656369]), array([1.20984405e-08]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.62809034 4.62004291 4.62533814] Fitting Results: (array([4.62084106, 0.3874841 ]), array([2.39293037e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.59131928 1.59131928 1.59131928] Fitting Results: (array([ 1.59131928e+00, 3.00089817e-09, -1.05624679e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.17907084 1.17722878 1.17661361] Fitting Results: (array([ 1.17615031, -0.07361398, 1.0421114 ]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [4.62809034 4.62004291 4.62533814] Fitting Results: (array([ 4.64958843, -12.96243732, 46.34623729]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.59131928 1.59131928 1.59131928] Fitting Results: (array([ 1.59131928e+00, 1.56424931e-09, -2.04173158e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.17907084 1.17722878 1.17661361] Fitting Results: (array([1.17603914, 0.06812829, 2.01440778]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [4.62809034 4.62004291 4.62533814] Fitting Results: (array([ 4.64464431, -6.65867665, 89.58756344]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.59131928 1.59131928 1.59131928] Fitting Results: (array([ 1.59131928e+00, 1.09233516e-09, -5.44402387e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.17907084 1.17722878 1.17661361] Fitting Results: (array([1.17596752, 0.11468816, 5.37116837]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [4.62809034 4.62004291 4.62533814] Fitting Results: (array([ 4.64145898, -4.58800107, 238.87412028]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.5913192795962492, 1.5913192795914617], [1.5913192795941438], [1.591319279587593], [1.59131927958872], [1.5913192795894449]] Formation Energy Fits By Size: [[1.1752961250872276, 1.1757685889714455], [1.175503919907694], [1.1761503147586947], [1.176039144351271], [1.175967521133221]] Relaxation Volume Fits By Size: [[4.611599714741457, 4.632611790136384], [4.620841056948048], [4.6495884338329425], [4.644644307815064], [4.641458979776348]] [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" 1.5913192795914617 "source-unit" "eV" "source-std-uncert-value" 3.467682199698196e-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" [ "fcc" ] } "host-a" { "source-value" 4.049999997019768 "source-unit" "angstrom" } "host-b" { "source-value" 4.049999997019768 "source-unit" "angstrom" } "host-c" { "source-value" 4.049999997019768 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3530000001174125 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.049999997019768 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049999997019768 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049999997019768 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 1.1757685889714455 "source-unit" "eV" "source-std-uncert-value" 0.0003832976110475995 } "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" [ "fcc" ] } "host-a" { "source-value" 4.049999997019768 "source-unit" "angstrom" } "host-b" { "source-value" 4.049999997019768 "source-unit" "angstrom" } "host-c" { "source-value" 4.049999997019768 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3530000001174125 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.049999997019768 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049999997019768 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049999997019768 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.632611790136384 "source-unit" "angstrom^3" "source-std-uncert-value" 0.018347238340430366 } "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" [ "fcc" ] } "host-a" { "source-value" 4.049999997019768 "source-unit" "angstrom" } "host-b" { "source-value" 4.049999997019768 "source-unit" "angstrom" } "host-c" { "source-value" 4.049999997019768 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } ]