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: Si diamond Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 [5.355957195162773] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.06787159 0. 0. ] [ 0. 16.06787159 0. ] [ 0. 0. 16.06787159]] Unrelaxed Cell Vector: [16.06787158548832, 0.0, 16.06787158548832, 0.0, 0.0, 16.06787158548832] Unrelaxed Cell Energy: -981.9110866428682 Energy of Unrelaxed Cell With Vacancy: -981.9110866428682 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:06:26 -973.043247* 0.1165 FIRE: 1 18:06:26 -973.045117* 0.1162 FIRE: 2 18:06:26 -973.048139* 0.1148 FIRE: 3 18:06:26 -973.051360* 0.1111 FIRE: 4 18:06:26 -973.054204* 0.1031 FIRE: 5 18:06:26 -973.056685* 0.0895 FIRE: 6 18:06:26 -973.058999* 0.0700 FIRE: 7 18:06:27 -973.061064* 0.0457 FIRE: 8 18:06:27 -973.062697* 0.0219 FIRE: 9 18:06:27 -973.063529* 0.0273 FIRE: 10 18:06:27 -973.063696* 0.0365 FIRE: 11 18:06:27 -973.063810* 0.0350 FIRE: 12 18:06:27 -973.064013* 0.0320 FIRE: 13 18:06:27 -973.064262* 0.0277 FIRE: 14 18:06:27 -973.064511* 0.0223 FIRE: 15 18:06:27 -973.064722* 0.0163 FIRE: 16 18:06:27 -973.064881* 0.0124 FIRE: 17 18:06:27 -973.064996* 0.0153 FIRE: 18 18:06:27 -973.065093* 0.0158 FIRE: 19 18:06:27 -973.065178* 0.0132 FIRE: 20 18:06:27 -973.065237* 0.0090 FIRE: 21 18:06:27 -973.065235* 0.0104 FIRE: 22 18:06:27 -973.065239* 0.0103 FIRE: 23 18:06:27 -973.065246* 0.0100 FIRE: 24 18:06:27 -973.065257* 0.0095 FIRE: 25 18:06:27 -973.065269* 0.0089 FIRE: 26 18:06:27 -973.065282* 0.0081 FIRE: 27 18:06:28 -973.065295* 0.0073 FIRE: 28 18:06:28 -973.065308* 0.0063 FIRE: 29 18:06:28 -973.065320* 0.0052 FIRE: 30 18:06:28 -973.065331* 0.0039 FIRE: 31 18:06:28 -973.065340* 0.0024 FIRE: 32 18:06:28 -973.065345* 0.0015 FIRE: 33 18:06:28 -973.065347* 0.0016 FIRE: 34 18:06:28 -973.065347* 0.0015 FIRE: 35 18:06:28 -973.065347* 0.0015 FIRE: 36 18:06:28 -973.065348* 0.0014 FIRE: 37 18:06:28 -973.065348* 0.0013 FIRE: 38 18:06:28 -973.065349* 0.0012 FIRE: 39 18:06:28 -973.065350* 0.0011 FIRE: 40 18:06:28 -973.065350* 0.0010 FIRE: 41 18:06:28 -973.065351* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.298873 Iterations: 337 Function evaluations: 629 Current VFE: 4.298872961312895 Energy of Supercell: -981.9110866428682 Unrelaxed Cell Volume: 4148.346804810627 Current Relaxed Cell Volume: 4144.565893779843 Current Relaxation Volume: 3.7809110307844094 Current Cell: [[1.60629891e+01 0.00000000e+00 0.00000000e+00] [3.50539464e-05 1.60629891e+01 0.00000000e+00] [1.32236699e-05 3.96427144e-05 1.60629874e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:08:14 -973.066329* 0.0063 FIRE: 1 18:08:14 -973.066331* 0.0060 FIRE: 2 18:08:14 -973.066334* 0.0055 FIRE: 3 18:08:14 -973.066339* 0.0048 FIRE: 4 18:08:14 -973.066344* 0.0040 FIRE: 5 18:08:14 -973.066350* 0.0032 FIRE: 6 18:08:15 -973.066356* 0.0024 FIRE: 7 18:08:15 -973.066361* 0.0017 FIRE: 8 18:08:15 -973.066365* 0.0010 FIRE: 9 18:08:15 -973.066369* 0.0007 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.298832 Iterations: 165 Function evaluations: 364 Current VFE: 4.29883248600629 Energy of Supercell: -981.9110866428682 Unrelaxed Cell Volume: 4148.346804810627 Current Relaxed Cell Volume: 4144.466593735822 Current Relaxation Volume: 3.88021107480472 Current Cell: [[1.60628605e+01 0.00000000e+00 0.00000000e+00] [3.55563355e-05 1.60628602e+01 0.00000000e+00] [1.35358051e-05 3.86735806e-05 1.60628600e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:08:58 -973.066369* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.298832 Iterations: 209 Function evaluations: 426 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:09:58 -973.066370* 0.0007 FIRE: 1 18:09:58 -973.066370* 0.0006 FIRE: 2 18:09:58 -973.066370* 0.0005 FIRE: 3 18:09:58 -973.066370* 0.0005 FIRE: 4 18:09:58 -973.066371* 0.0005 FIRE: 5 18:09:58 -973.066371* 0.0005 FIRE: 6 18:09:59 -973.066372* 0.0005 FIRE: 7 18:09:59 -973.066372* 0.0005 FIRE: 8 18:09:59 -973.066372* 0.0005 FIRE: 9 18:09:59 -973.066372* 0.0005 FIRE: 10 18:09:59 -973.066373* 0.0004 FIRE: 11 18:09:59 -973.066373* 0.0001 FIRE: 12 18:09:59 -973.066373* 0.0001 FIRE: 13 18:10:00 -973.066373* 0.0001 FIRE: 14 18:10:00 -973.066373* 0.0001 FIRE: 15 18:10:00 -973.066373* 0.0001 FIRE: 16 18:10:00 -973.066373* 0.0001 FIRE: 17 18:10:00 -973.066373* 0.0001 FIRE: 18 18:10:00 -973.066373* 0.0000 FIRE: 19 18:10:00 -973.066373* 0.0000 FIRE: 20 18:10:01 -973.066373* 0.0000 Optimization terminated successfully. Current function value: 4.298829 Iterations: 283 Function evaluations: 590 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 4.298829241779913 Vacancy Formation Energy (unrelaxed): 4.3219546446782715 Unrelaxed Cell Volume: 4148.346804810627 Relaxed Cell Volume: 4144.466593735822 Relaxation Volume: 3.88021107480472 Relaxed Cell Vector: [16.062831546885917, 7.3710652330520426e-06, 16.06283251720936, 2.073722061902615e-05, 3.686460209124397e-05, 16.06283082242619] Unrelaxed Cell Vector: [16.06787158548832, 0.0, 16.06787158548832, 0.0, 0.0, 16.06787158548832] Relaxed Cell: [[1.60628315e+01 0.00000000e+00 0.00000000e+00] [7.37106523e-06 1.60628325e+01 0.00000000e+00] [2.07372206e-05 3.68646021e-05 1.60628308e+01]] Unrelaxed Cell: [[16.06787159 0. 0. ] [ 0. 16.06787159 0. ] [ 0. 0. 16.06787159]] Supercell Size: 4 Unrelaxed Cell: [[21.42382878 0. 0. ] [ 0. 21.42382878 0. ] [ 0. 0. 21.42382878]] Unrelaxed Cell Vector: [21.423828780651093, 0.0, 21.423828780651093, 0.0, 0.0, 21.423828780651093] Unrelaxed Cell Energy: -2327.4929461169218 Energy of Unrelaxed Cell With Vacancy: -2327.4929461169218 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:11:22 -2318.625107* 0.1165 FIRE: 1 18:11:22 -2318.626976* 0.1162 FIRE: 2 18:11:22 -2318.629998* 0.1148 FIRE: 3 18:11:23 -2318.633220* 0.1111 FIRE: 4 18:11:23 -2318.636064* 0.1031 FIRE: 5 18:11:23 -2318.638545* 0.0895 FIRE: 6 18:11:23 -2318.640858* 0.0700 FIRE: 7 18:11:24 -2318.642924* 0.0457 FIRE: 8 18:11:24 -2318.644557* 0.0219 FIRE: 9 18:11:24 -2318.645390* 0.0273 FIRE: 10 18:11:24 -2318.645567* 0.0366 FIRE: 11 18:11:24 -2318.645683* 0.0350 FIRE: 12 18:11:25 -2318.645890* 0.0320 FIRE: 13 18:11:25 -2318.646146* 0.0277 FIRE: 14 18:11:25 -2318.646405* 0.0224 FIRE: 15 18:11:25 -2318.646629* 0.0164 FIRE: 16 18:11:26 -2318.646806* 0.0124 FIRE: 17 18:11:26 -2318.646944* 0.0153 FIRE: 18 18:11:26 -2318.647072* 0.0159 FIRE: 19 18:11:26 -2318.647197* 0.0133 FIRE: 20 18:11:27 -2318.647303* 0.0090 FIRE: 21 18:11:27 -2318.647354* 0.0104 FIRE: 22 18:11:27 -2318.647359* 0.0103 FIRE: 23 18:11:27 -2318.647367* 0.0100 FIRE: 24 18:11:27 -2318.647378* 0.0095 FIRE: 25 18:11:28 -2318.647392* 0.0089 FIRE: 26 18:11:28 -2318.647407* 0.0082 FIRE: 27 18:11:28 -2318.647423* 0.0074 FIRE: 28 18:11:28 -2318.647438* 0.0065 FIRE: 29 18:11:29 -2318.647453* 0.0054 FIRE: 30 18:11:29 -2318.647469* 0.0042 FIRE: 31 18:11:29 -2318.647484* 0.0029 FIRE: 32 18:11:29 -2318.647498* 0.0022 FIRE: 33 18:11:29 -2318.647511* 0.0022 FIRE: 34 18:11:29 -2318.647522* 0.0024 FIRE: 35 18:11:30 -2318.647532* 0.0028 FIRE: 36 18:11:30 -2318.647542* 0.0027 FIRE: 37 18:11:30 -2318.647553* 0.0021 FIRE: 38 18:11:30 -2318.647564* 0.0023 FIRE: 39 18:11:31 -2318.647572* 0.0018 FIRE: 40 18:11:31 -2318.647574* 0.0008 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.299059 Iterations: 366 Function evaluations: 656 Current VFE: 4.299059282910093 Energy of Supercell: -2327.4929461169218 Unrelaxed Cell Volume: 9833.118352143712 Current Relaxed Cell Volume: 9829.272709152965 Current Relaxation Volume: 3.845642990747365 Current Cell: [[ 2.14210355e+01 0.00000000e+00 0.00000000e+00] [ 2.52873298e-06 2.14210358e+01 0.00000000e+00] [-3.87486635e-07 5.10020760e-07 2.14210353e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:13:01 -2318.648002* 0.0022 FIRE: 1 18:13:02 -2318.648003* 0.0021 FIRE: 2 18:13:02 -2318.648004* 0.0018 FIRE: 3 18:13:02 -2318.648006* 0.0015 FIRE: 4 18:13:02 -2318.648007* 0.0010 FIRE: 5 18:13:02 -2318.648008* 0.0006 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.299054 Iterations: 139 Function evaluations: 321 Current VFE: 4.299053889641527 Energy of Supercell: -2327.4929461169218 Unrelaxed Cell Volume: 9833.118352143712 Current Relaxed Cell Volume: 9829.26027897201 Current Relaxation Volume: 3.8580731717029266 Current Cell: [[ 2.14210266e+01 0.00000000e+00 0.00000000e+00] [ 2.51599122e-06 2.14210263e+01 0.00000000e+00] [-3.96729177e-07 5.12732304e-07 2.14210266e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:13:23 -2318.648008* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.299054 Iterations: 130 Function evaluations: 306 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:13:59 -2318.648008* 0.0006 FIRE: 1 18:13:59 -2318.648008* 0.0006 FIRE: 2 18:13:59 -2318.648008* 0.0006 FIRE: 3 18:13:59 -2318.648008* 0.0006 FIRE: 4 18:14:00 -2318.648008* 0.0006 FIRE: 5 18:14:00 -2318.648009* 0.0006 FIRE: 6 18:14:00 -2318.648009* 0.0005 FIRE: 7 18:14:00 -2318.648009* 0.0003 FIRE: 8 18:14:00 -2318.648009* 0.0002 FIRE: 9 18:14:00 -2318.648009* 0.0002 FIRE: 10 18:14:00 -2318.648009* 0.0001 FIRE: 11 18:14:00 -2318.648009* 0.0001 FIRE: 12 18:14:00 -2318.648009* 0.0001 FIRE: 13 18:14:01 -2318.648009* 0.0001 FIRE: 14 18:14:01 -2318.648009* 0.0001 FIRE: 15 18:14:01 -2318.648009* 0.0001 FIRE: 16 18:14:01 -2318.648009* 0.0001 FIRE: 17 18:14:01 -2318.648009* 0.0001 FIRE: 18 18:14:01 -2318.648009* 0.0001 FIRE: 19 18:14:01 -2318.648009* 0.0000 FIRE: 20 18:14:02 -2318.648009* 0.0000 Optimization terminated successfully. Current function value: 4.299052 Iterations: 176 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 4.299052092756028 Vacancy Formation Energy (unrelaxed): 4.321954644680318 Unrelaxed Cell Volume: 9833.118352143712 Relaxed Cell Volume: 9829.26027897201 Relaxation Volume: 3.8580731717029266 Relaxed Cell Vector: [21.421017216012142, 2.546895730996056e-06, 21.421015623161484, -4.056362219251553e-07, 5.096620608841677e-07, 21.42101607161562] Unrelaxed Cell Vector: [21.423828780651093, 0.0, 21.423828780651093, 0.0, 0.0, 21.423828780651093] Relaxed Cell: [[ 2.14210172e+01 0.00000000e+00 0.00000000e+00] [ 2.54689573e-06 2.14210156e+01 0.00000000e+00] [-4.05636222e-07 5.09662061e-07 2.14210161e+01]] Unrelaxed Cell: [[21.42382878 0. 0. ] [ 0. 21.42382878 0. ] [ 0. 0. 21.42382878]]