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: Be hcp Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000 [2.3288227351379267, 3.627624637854605] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[11.64411368 0. 0. ] [-5.82205684 10.08409825 0. ] [ 0. 0. 18.13812319]] Unrelaxed Cell Vector: [11.644113675689633, -5.8220568378448165, 10.084098247701018, 0.0, 0.0, 18.138123189273024] Unrelaxed Cell Energy: -905.9745269835669 Energy of Unrelaxed Cell With Vacancy: -905.9745269835669 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:57:57 -900.306318* 0.1375 FIRE: 1 13:57:57 -900.308648* 0.1248 FIRE: 2 13:57:57 -900.312469* 0.1011 FIRE: 3 13:57:57 -900.316442* 0.0708 FIRE: 4 13:57:57 -900.319294* 0.0447 FIRE: 5 13:57:57 -900.320428* 0.0448 FIRE: 6 13:57:57 -900.320286* 0.0607 FIRE: 7 13:57:57 -900.320390* 0.0591 FIRE: 8 13:57:57 -900.320587* 0.0557 FIRE: 9 13:57:57 -900.320853* 0.0509 FIRE: 10 13:57:57 -900.321161* 0.0448 FIRE: 11 13:57:57 -900.321475* 0.0376 FIRE: 12 13:57:57 -900.321764* 0.0298 FIRE: 13 13:57:57 -900.322001* 0.0218 FIRE: 14 13:57:57 -900.322182* 0.0142 FIRE: 15 13:57:57 -900.322283* 0.0160 FIRE: 16 13:57:57 -900.322311* 0.0224 FIRE: 17 13:57:57 -900.322317* 0.0221 FIRE: 18 13:57:57 -900.322329* 0.0217 FIRE: 19 13:57:57 -900.322345* 0.0210 FIRE: 20 13:57:57 -900.322366* 0.0201 FIRE: 21 13:57:57 -900.322391* 0.0190 FIRE: 22 13:57:57 -900.322418* 0.0177 FIRE: 23 13:57:57 -900.322448* 0.0162 FIRE: 24 13:57:57 -900.322481* 0.0145 FIRE: 25 13:57:57 -900.322517* 0.0124 FIRE: 26 13:57:57 -900.322555* 0.0100 FIRE: 27 13:57:57 -900.322593* 0.0082 FIRE: 28 13:57:57 -900.322630* 0.0085 FIRE: 29 13:57:57 -900.322667* 0.0093 FIRE: 30 13:57:57 -900.322704* 0.0101 FIRE: 31 13:57:57 -900.322746* 0.0104 FIRE: 32 13:57:57 -900.322794* 0.0099 FIRE: 33 13:57:57 -900.322849* 0.0081 FIRE: 34 13:57:57 -900.322902* 0.0050 FIRE: 35 13:57:57 -900.322939* 0.0023 FIRE: 36 13:57:57 -900.322952* 0.0046 FIRE: 37 13:57:57 -900.322952* 0.0044 FIRE: 38 13:57:57 -900.322954* 0.0041 FIRE: 39 13:57:57 -900.322956* 0.0036 FIRE: 40 13:57:57 -900.322959* 0.0030 FIRE: 41 13:57:57 -900.322961* 0.0023 FIRE: 42 13:57:57 -900.322963* 0.0015 FIRE: 43 13:57:57 -900.322965* 0.0011 FIRE: 44 13:57:57 -900.322966* 0.0012 FIRE: 45 13:57:57 -900.322967* 0.0014 FIRE: 46 13:57:57 -900.322968* 0.0017 FIRE: 47 13:57:57 -900.322969* 0.0019 FIRE: 48 13:57:57 -900.322971* 0.0017 FIRE: 49 13:57:57 -900.322973* 0.0011 FIRE: 50 13:57:57 -900.322974* 0.0006 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.026818 Iterations: 389 Function evaluations: 717 Current VFE: 2.026817641990192 Energy of Supercell: -905.9745269835669 Unrelaxed Cell Volume: 2129.7854318781865 Current Relaxed Cell Volume: 2127.732424110917 Current Relaxation Volume: 2.053007767269719 Current Cell: [[ 1.16408342e+01 0.00000000e+00 0.00000000e+00] [-5.82041693e+00 1.00812582e+01 0.00000000e+00] [ 5.62970363e-05 6.05231822e-05 1.81308503e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:01 -900.323811* 0.0023 FIRE: 1 13:58:01 -900.323812* 0.0021 FIRE: 2 13:58:01 -900.323812* 0.0019 FIRE: 3 13:58:01 -900.323813* 0.0015 FIRE: 4 13:58:01 -900.323814* 0.0011 FIRE: 5 13:58:01 -900.323815* 0.0006 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.026814 Iterations: 363 Function evaluations: 655 Current VFE: 2.0268138934837907 Energy of Supercell: -905.9745269835669 Unrelaxed Cell Volume: 2129.7854318781865 Current Relaxed Cell Volume: 2127.727570809722 Current Relaxation Volume: 2.0578610684647174 Current Cell: [[ 1.16408298e+01 0.00000000e+00 0.00000000e+00] [-5.82041502e+00 1.00812541e+01 0.00000000e+00] [-1.39268177e-07 -2.11518229e-08 1.81308231e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:04 -900.323815* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.026814 Iterations: 159 Function evaluations: 340 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:05 -900.323815* 0.0006 FIRE: 1 13:58:05 -900.323815* 0.0006 FIRE: 2 13:58:05 -900.323815* 0.0006 FIRE: 3 13:58:05 -900.323815* 0.0006 FIRE: 4 13:58:05 -900.323816* 0.0005 FIRE: 5 13:58:05 -900.323816* 0.0004 FIRE: 6 13:58:05 -900.323816* 0.0004 FIRE: 7 13:58:05 -900.323816* 0.0003 FIRE: 8 13:58:06 -900.323816* 0.0002 FIRE: 9 13:58:06 -900.323816* 0.0001 FIRE: 10 13:58:06 -900.323816* 0.0002 FIRE: 11 13:58:06 -900.323816* 0.0002 FIRE: 12 13:58:06 -900.323816* 0.0002 FIRE: 13 13:58:06 -900.323816* 0.0002 FIRE: 14 13:58:06 -900.323816* 0.0002 FIRE: 15 13:58:06 -900.323817* 0.0002 FIRE: 16 13:58:06 -900.323817* 0.0001 FIRE: 17 13:58:06 -900.323817* 0.0001 FIRE: 18 13:58:06 -900.323817* 0.0001 FIRE: 19 13:58:06 -900.323817* 0.0000 FIRE: 20 13:58:06 -900.323817* 0.0000 Optimization terminated successfully. Current function value: 2.026812 Iterations: 219 Function evaluations: 481 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.026812300768597 Vacancy Formation Energy (unrelaxed): 2.044311281770888 Unrelaxed Cell Volume: 2129.7854318781865 Relaxed Cell Volume: 2127.727570809722 Relaxation Volume: 2.0578610684647174 Relaxed Cell Vector: [11.64083318936055, -5.820416462239531, 10.081257379075591, -1.4358765256449898e-07, -2.0929240440586165e-08, 18.13079168098068] Unrelaxed Cell Vector: [11.644113675689633, -5.8220568378448165, 10.084098247701018, 0.0, 0.0, 18.138123189273024] Relaxed Cell: [[ 1.16408332e+01 0.00000000e+00 0.00000000e+00] [-5.82041646e+00 1.00812574e+01 0.00000000e+00] [-1.43587653e-07 -2.09292404e-08 1.81307917e+01]] Unrelaxed Cell: [[11.64411368 0. 0. ] [-5.82205684 10.08409825 0. ] [ 0. 0. 18.13812319]] Supercell Size: 6 Unrelaxed Cell: [[13.97293641 0. 0. ] [-6.98646821 12.1009179 0. ] [ 0. 0. 21.76574783]] Unrelaxed Cell Vector: [13.972936410827561, -6.9864682054137806, 12.100917897241223, 0.0, 0.0, 21.76574782712763] Unrelaxed Cell Energy: -1565.5239826276504 Energy of Unrelaxed Cell With Vacancy: -1565.5239826276504 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:08 -1559.855773* 0.1375 FIRE: 1 13:58:08 -1559.858104* 0.1248 FIRE: 2 13:58:08 -1559.861925* 0.1011 FIRE: 3 13:58:08 -1559.865902* 0.0708 FIRE: 4 13:58:08 -1559.868766* 0.0447 FIRE: 5 13:58:08 -1559.869930* 0.0448 FIRE: 6 13:58:08 -1559.869844* 0.0608 FIRE: 7 13:58:08 -1559.869951* 0.0591 FIRE: 8 13:58:08 -1559.870153* 0.0557 FIRE: 9 13:58:08 -1559.870428* 0.0509 FIRE: 10 13:58:08 -1559.870745* 0.0448 FIRE: 11 13:58:08 -1559.871069* 0.0376 FIRE: 12 13:58:08 -1559.871369* 0.0297 FIRE: 13 13:58:08 -1559.871616* 0.0217 FIRE: 14 13:58:08 -1559.871807* 0.0142 FIRE: 15 13:58:08 -1559.871916* 0.0160 FIRE: 16 13:58:08 -1559.871949* 0.0223 FIRE: 17 13:58:08 -1559.871955* 0.0220 FIRE: 18 13:58:08 -1559.871967* 0.0216 FIRE: 19 13:58:08 -1559.871984* 0.0209 FIRE: 20 13:58:08 -1559.872005* 0.0200 FIRE: 21 13:58:08 -1559.872030* 0.0189 FIRE: 22 13:58:08 -1559.872058* 0.0176 FIRE: 23 13:58:08 -1559.872087* 0.0161 FIRE: 24 13:58:08 -1559.872121* 0.0144 FIRE: 25 13:58:08 -1559.872158* 0.0123 FIRE: 26 13:58:08 -1559.872197* 0.0099 FIRE: 27 13:58:08 -1559.872236* 0.0082 FIRE: 28 13:58:08 -1559.872274* 0.0085 FIRE: 29 13:58:08 -1559.872311* 0.0092 FIRE: 30 13:58:08 -1559.872349* 0.0100 FIRE: 31 13:58:08 -1559.872391* 0.0103 FIRE: 32 13:58:08 -1559.872439* 0.0097 FIRE: 33 13:58:08 -1559.872493* 0.0080 FIRE: 34 13:58:08 -1559.872545* 0.0049 FIRE: 35 13:58:08 -1559.872584* 0.0022 FIRE: 36 13:58:08 -1559.872601* 0.0045 FIRE: 37 13:58:08 -1559.872605* 0.0060 FIRE: 38 13:58:08 -1559.872607* 0.0058 FIRE: 39 13:58:08 -1559.872611* 0.0052 FIRE: 40 13:58:08 -1559.872617* 0.0045 FIRE: 41 13:58:08 -1559.872622* 0.0035 FIRE: 42 13:58:08 -1559.872628* 0.0025 FIRE: 43 13:58:08 -1559.872633* 0.0017 FIRE: 44 13:58:08 -1559.872636* 0.0014 FIRE: 45 13:58:08 -1559.872639* 0.0018 FIRE: 46 13:58:08 -1559.872641* 0.0024 FIRE: 47 13:58:08 -1559.872643* 0.0027 FIRE: 48 13:58:08 -1559.872647* 0.0025 FIRE: 49 13:58:08 -1559.872650* 0.0019 FIRE: 50 13:58:08 -1559.872653* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.026947 Iterations: 441 Function evaluations: 758 Current VFE: 2.0269468383094136 Energy of Supercell: -1565.5239826276504 Unrelaxed Cell Volume: 3680.26922628551 Current Relaxed Cell Volume: 3678.218722534923 Current Relaxation Volume: 2.050503750586813 Current Cell: [[ 1.39706601e+01 0.00000000e+00 0.00000000e+00] [-6.98533015e+00 1.20989461e+01 0.00000000e+00] [-7.18483123e-07 5.53012459e-07 2.17607109e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:15 -1559.873138* 0.0016 FIRE: 1 13:58:15 -1559.873138* 0.0015 FIRE: 2 13:58:15 -1559.873139* 0.0013 FIRE: 3 13:58:15 -1559.873139* 0.0011 FIRE: 4 13:58:15 -1559.873140* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.026944 Iterations: 148 Function evaluations: 338 Current VFE: 2.0269443443942237 Energy of Supercell: -1565.5239826276504 Unrelaxed Cell Volume: 3680.26922628551 Current Relaxed Cell Volume: 3678.216036945153 Current Relaxation Volume: 2.0531893403567665 Current Cell: [[ 1.39706570e+01 0.00000000e+00 0.00000000e+00] [-6.98532843e+00 1.20989443e+01 0.00000000e+00] [-7.35708790e-07 5.54541366e-07 2.17607033e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:18 -1559.873140* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.026944 Iterations: 153 Function evaluations: 344 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:21 -1559.873140* 0.0008 FIRE: 1 13:58:21 -1559.873140* 0.0008 FIRE: 2 13:58:21 -1559.873141* 0.0007 FIRE: 3 13:58:21 -1559.873141* 0.0006 FIRE: 4 13:58:21 -1559.873141* 0.0005 FIRE: 5 13:58:21 -1559.873142* 0.0004 FIRE: 6 13:58:21 -1559.873142* 0.0003 FIRE: 7 13:58:21 -1559.873142* 0.0002 FIRE: 8 13:58:21 -1559.873143* 0.0002 FIRE: 9 13:58:21 -1559.873143* 0.0002 FIRE: 10 13:58:21 -1559.873143* 0.0001 FIRE: 11 13:58:21 -1559.873144* 0.0002 FIRE: 12 13:58:21 -1559.873144* 0.0002 FIRE: 13 13:58:21 -1559.873144* 0.0001 FIRE: 14 13:58:21 -1559.873144* 0.0001 FIRE: 15 13:58:21 -1559.873144* 0.0001 FIRE: 16 13:58:21 -1559.873144* 0.0001 FIRE: 17 13:58:21 -1559.873144* 0.0001 FIRE: 18 13:58:21 -1559.873144* 0.0001 FIRE: 19 13:58:21 -1559.873144* 0.0001 FIRE: 20 13:58:21 -1559.873144* 0.0001 Optimization terminated successfully. Current function value: 2.026941 Iterations: 211 Function evaluations: 478 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.02694061289003 Vacancy Formation Energy (unrelaxed): 2.044311281766113 Unrelaxed Cell Volume: 3680.26922628551 Relaxed Cell Volume: 3678.216036945153 Relaxation Volume: 2.0531893403567665 Relaxed Cell Vector: [13.970658896477643, -6.985329322469345, 12.098945101905514, -7.371341865129901e-07, 5.686412814630735e-07, 21.76067759497547] Unrelaxed Cell Vector: [13.972936410827561, -6.9864682054137806, 12.100917897241223, 0.0, 0.0, 21.76574782712763] Relaxed Cell: [[ 1.39706589e+01 0.00000000e+00 0.00000000e+00] [-6.98532932e+00 1.20989451e+01 0.00000000e+00] [-7.37134187e-07 5.68641281e-07 2.17606776e+01]] Unrelaxed Cell: [[13.97293641 0. 0. ] [-6.98646821 12.1009179 0. ] [ 0. 0. 21.76574783]] Supercell Size: 7 Unrelaxed Cell: [[16.30175915 0. 0. ] [-8.15087957 14.11773755 0. ] [ 0. 0. 25.39337246]] Unrelaxed Cell Vector: [16.301759145965487, -8.150879572982744, 14.117737546781427, 0.0, 0.0, 25.393372464982235] Unrelaxed Cell Energy: -2485.9941020427536 Energy of Unrelaxed Cell With Vacancy: -2485.9941020427536 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:25 -2480.325893* 0.1375 FIRE: 1 13:58:25 -2480.328223* 0.1248 FIRE: 2 13:58:25 -2480.332045* 0.1011 FIRE: 3 13:58:25 -2480.336021* 0.0708 FIRE: 4 13:58:25 -2480.338886* 0.0447 FIRE: 5 13:58:25 -2480.340053* 0.0448 FIRE: 6 13:58:25 -2480.339975* 0.0608 FIRE: 7 13:58:25 -2480.340083* 0.0591 FIRE: 8 13:58:25 -2480.340287* 0.0557 FIRE: 9 13:58:26 -2480.340564* 0.0509 FIRE: 10 13:58:26 -2480.340884* 0.0448 FIRE: 11 13:58:26 -2480.341213* 0.0376 FIRE: 12 13:58:26 -2480.341518* 0.0297 FIRE: 13 13:58:26 -2480.341770* 0.0217 FIRE: 14 13:58:26 -2480.341969* 0.0142 FIRE: 15 13:58:26 -2480.342087* 0.0159 FIRE: 16 13:58:26 -2480.342130* 0.0223 FIRE: 17 13:58:26 -2480.342136* 0.0220 FIRE: 18 13:58:26 -2480.342148* 0.0216 FIRE: 19 13:58:26 -2480.342166* 0.0209 FIRE: 20 13:58:26 -2480.342187* 0.0200 FIRE: 21 13:58:26 -2480.342213* 0.0188 FIRE: 22 13:58:26 -2480.342242* 0.0176 FIRE: 23 13:58:26 -2480.342272* 0.0161 FIRE: 24 13:58:26 -2480.342307* 0.0143 FIRE: 25 13:58:26 -2480.342346* 0.0123 FIRE: 26 13:58:26 -2480.342387* 0.0099 FIRE: 27 13:58:26 -2480.342428* 0.0083 FIRE: 28 13:58:26 -2480.342469* 0.0085 FIRE: 29 13:58:26 -2480.342509* 0.0092 FIRE: 30 13:58:26 -2480.342550* 0.0099 FIRE: 31 13:58:26 -2480.342595* 0.0101 FIRE: 32 13:58:26 -2480.342645* 0.0096 FIRE: 33 13:58:26 -2480.342701* 0.0078 FIRE: 34 13:58:26 -2480.342753* 0.0047 FIRE: 35 13:58:26 -2480.342790* 0.0022 FIRE: 36 13:58:26 -2480.342804* 0.0045 FIRE: 37 13:58:26 -2480.342805* 0.0043 FIRE: 38 13:58:26 -2480.342807* 0.0040 FIRE: 39 13:58:26 -2480.342810* 0.0035 FIRE: 40 13:58:26 -2480.342814* 0.0029 FIRE: 41 13:58:26 -2480.342818* 0.0022 FIRE: 42 13:58:26 -2480.342822* 0.0014 FIRE: 43 13:58:26 -2480.342826* 0.0011 FIRE: 44 13:58:26 -2480.342829* 0.0012 FIRE: 45 13:58:26 -2480.342833* 0.0014 FIRE: 46 13:58:26 -2480.342838* 0.0018 FIRE: 47 13:58:26 -2480.342843* 0.0019 FIRE: 48 13:58:26 -2480.342849* 0.0017 FIRE: 49 13:58:26 -2480.342856* 0.0012 FIRE: 50 13:58:26 -2480.342862* 0.0006 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.027037 Iterations: 465 Function evaluations: 797 Current VFE: 2.0270365763080918 Energy of Supercell: -2485.9941020427536 Unrelaxed Cell Volume: 5844.13122507375 Current Relaxed Cell Volume: 5842.0815647906675 Current Relaxation Volume: 2.0496602830826305 Current Cell: [[ 1.63000822e+01 0.00000000e+00 0.00000000e+00] [-8.15004030e+00 1.41162858e+01 0.00000000e+00] [ 1.75463269e-06 6.76362226e-07 2.53896889e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:36 -2480.343167* 0.0012 FIRE: 1 13:58:36 -2480.343168* 0.0012 FIRE: 2 13:58:36 -2480.343169* 0.0011 FIRE: 3 13:58:36 -2480.343170* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.027034 Iterations: 160 Function evaluations: 347 Current VFE: 2.027034312190608 Energy of Supercell: -2485.9941020427536 Unrelaxed Cell Volume: 5844.13122507375 Current Relaxed Cell Volume: 5842.080508072275 Current Relaxation Volume: 2.0507170014752774 Current Cell: [[ 1.63000826e+01 0.00000000e+00 0.00000000e+00] [-8.15004061e+00 1.41162850e+01 0.00000000e+00] [ 1.76610987e-06 6.85310776e-07 2.53896852e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:41 -2480.343170* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.027034 Iterations: 168 Function evaluations: 350 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:45 -2480.343170* 0.0009 FIRE: 1 13:58:45 -2480.343170* 0.0009 FIRE: 2 13:58:45 -2480.343171* 0.0008 FIRE: 3 13:58:45 -2480.343171* 0.0007 FIRE: 4 13:58:45 -2480.343173* 0.0006 FIRE: 5 13:58:45 -2480.343174* 0.0005 FIRE: 6 13:58:45 -2480.343175* 0.0004 FIRE: 7 13:58:45 -2480.343177* 0.0004 FIRE: 8 13:58:45 -2480.343179* 0.0004 FIRE: 9 13:58:45 -2480.343181* 0.0003 FIRE: 10 13:58:46 -2480.343183* 0.0003 FIRE: 11 13:58:46 -2480.343185* 0.0002 FIRE: 12 13:58:46 -2480.343186* 0.0002 FIRE: 13 13:58:46 -2480.343188* 0.0001 FIRE: 14 13:58:46 -2480.343188* 0.0001 FIRE: 15 13:58:46 -2480.343188* 0.0001 FIRE: 16 13:58:46 -2480.343188* 0.0001 FIRE: 17 13:58:46 -2480.343188* 0.0001 FIRE: 18 13:58:46 -2480.343188* 0.0001 FIRE: 19 13:58:46 -2480.343188* 0.0001 FIRE: 20 13:58:46 -2480.343188* 0.0001 Optimization terminated successfully. Current function value: 2.027016 Iterations: 206 Function evaluations: 475 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.02701606270557 Vacancy Formation Energy (unrelaxed): 2.0443112817565634 Unrelaxed Cell Volume: 5844.13122507375 Relaxed Cell Volume: 5842.080508072275 Relaxation Volume: 2.0507170014752774 Relaxed Cell Vector: [16.30008598088095, -8.150043415827357, 14.116287748463867, 1.755939369260925e-06, 7.058102820682172e-07, 25.38965675652329] Unrelaxed Cell Vector: [16.301759145965487, -8.150879572982744, 14.117737546781427, 0.0, 0.0, 25.393372464982235] Relaxed Cell: [[ 1.63000860e+01 0.00000000e+00 0.00000000e+00] [-8.15004342e+00 1.41162877e+01 0.00000000e+00] [ 1.75593937e-06 7.05810282e-07 2.53896568e+01]] Unrelaxed Cell: [[16.30175915 0. 0. ] [-8.15087957 14.11773755 0. ] [ 0. 0. 25.39337246]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.044311281770888, 2.044311281766113, 2.0443112817565634] Formation Energy By Size: [2.026812300768597, 2.02694061289003, 2.02701606270557] Relaxation Volume By Size: [2.0578610684647174, 2.0531893403567665, 2.0507170014752774] [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: [2.04431128 2.04431128] Fitting Results: (array([2.04431128e+00, 1.41656157e-09]), 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: [2.0268123 2.02694061] Fitting Results: (array([ 2.02711687, -0.03807063]), 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: [2.05786107 2.05318934] Fitting Results: (array([2.04677213, 1.38611713]), 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: [2.04431128 2.04431128] Fitting Results: (array([2.04431128e+00, 5.57077726e-09]), 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: [2.02694061 2.02701606] Fitting Results: (array([ 2.02714439, -0.04401516]), 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: [2.05318934 2.050717 ] Fitting Results: (array([2.04651208, 1.44228853]), 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: [2.04431128 2.04431128 2.04431128] Fitting Results: (array([2.04431128e+00, 2.62249949e-09]), array([1.43478634e-23]), 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: [2.0268123 2.02694061 2.02701606] Fitting Results: (array([ 2.0271292 , -0.03979611]), array([2.93773473e-11]), 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: [2.05786107 2.05318934 2.050717 ] Fitting Results: (array([2.04665555, 1.40242166]), array([2.62305377e-09]), 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: [2.04431128 2.04431128 2.04431128] Fitting Results: (array([ 2.04431128e+00, 2.78520450e-08, -1.07553903e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.0268123 2.02694061 2.02701606] Fitting Results: (array([ 2.02717324, -0.07589735, 0.15390008]), 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: [2.05786107 2.05318934 2.050717 ] Fitting Results: (array([ 2.04623944, 1.74355127, -1.45424022]), 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: [2.04431128 2.04431128 2.04431128] Fitting Results: (array([ 2.04431128e+00, 1.57350098e-08, -2.52133923e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.0268123 2.02694061 2.02701606] Fitting Results: (array([ 2.02716532, -0.05855895, 0.36078125]), 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: [2.05786107 2.05318934 2.050717 ] Fitting Results: (array([ 2.04631425, 1.57971639, -3.40911194]), 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: [2.04431128 2.04431128 2.04431128] Fitting Results: (array([ 2.04431128e+00, 1.17357752e-08, -8.17057997e-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: [2.0268123 2.02694061 2.02701606] Fitting Results: (array([ 2.02716017, -0.0528364 , 1.16913741]), 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: [2.05786107 2.05318934 2.050717 ] Fitting Results: (array([ 2.04636297, 1.5256426 , -11.04747086]), 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: [[2.044311281759555, 2.0443112817403217], [2.044311281750933], [2.044311281720157], [2.0443112817256903], [2.0443112817292937]] Formation Energy Fits By Size: [[2.027116865804087, 2.027144386801292], [2.0271292034003077], [2.0271732394596533], [2.02716532238163], [2.0271601671895993]] Relaxation Volume Fits By Size: [[2.0467721314172738, 2.046512078653218], [2.0466555503946093], [2.0462394426909003], [2.046314253135008], [2.0463629658297915]] [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" 2.0443112817403217 "source-unit" "eV" "source-std-uncert-value" 1.824948503782457e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.3288227351379267 "source-unit" "angstrom" } "host-b" { "source-value" 2.3288227351379267 "source-unit" "angstrom" } "host-c" { "source-value" 3.627624637854605 "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" [ "Be" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.6238981079341146 "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" 2.3288227351379267 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.3288227351379267 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.627624637854605 "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" [ "Be" ] } } { "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" 2.027144386801292 "source-unit" "eV" "source-std-uncert-value" 3.413970706745442e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.3288227351379267 "source-unit" "angstrom" } "host-b" { "source-value" 2.3288227351379267 "source-unit" "angstrom" } "host-c" { "source-value" 3.627624637854605 "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" [ "Be" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.6238981079341146 "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" 2.3288227351379267 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.3288227351379267 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.627624637854605 "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" [ "Be" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.046512078653218 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004180821411701359 } "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" 2.3288227351379267 "source-unit" "angstrom" } "host-b" { "source-value" 2.3288227351379267 "source-unit" "angstrom" } "host-c" { "source-value" 3.627624637854605 "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" [ "Be" ] } } ]