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: Ge diamond ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Ge__MO_216597146527_000 [5.630324363708497] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.89097309 0. 0. ] [ 0. 16.89097309 0. ] [ 0. 0. 16.89097309]] Unrelaxed Cell Vector: [16.890973091125492, 0.0, 16.890973091125492, 0.0, 0.0, 16.890973091125492] Unrelaxed Cell Energy: -905.4294355890987 Energy of Unrelaxed Cell With Vacancy: -905.4294355890987 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:43 -901.238225* 0.5407 FIRE: 1 18:32:43 -901.281463* 0.4715 FIRE: 2 18:32:43 -901.342843* 0.3405 FIRE: 3 18:32:43 -901.387708* 0.1641 FIRE: 4 18:32:43 -901.396109* 0.1544 FIRE: 5 18:32:43 -901.397575* 0.1479 FIRE: 6 18:32:43 -901.400232* 0.1353 FIRE: 7 18:32:43 -901.403592* 0.1173 FIRE: 8 18:32:43 -901.407065* 0.0950 FIRE: 9 18:32:43 -901.410100* 0.0698 FIRE: 10 18:32:43 -901.412325* 0.0539 FIRE: 11 18:32:43 -901.413683* 0.0543 FIRE: 12 18:32:43 -901.414501* 0.0585 FIRE: 13 18:32:43 -901.415162* 0.0711 FIRE: 14 18:32:43 -901.416130* 0.0776 FIRE: 15 18:32:43 -901.417616* 0.0704 FIRE: 16 18:32:43 -901.419304* 0.0486 FIRE: 17 18:32:43 -901.420358* 0.0333 FIRE: 18 18:32:43 -901.420131* 0.0396 FIRE: 19 18:32:43 -901.420234* 0.0384 FIRE: 20 18:32:43 -901.420422* 0.0362 FIRE: 21 18:32:43 -901.420663* 0.0330 FIRE: 22 18:32:43 -901.420919* 0.0289 FIRE: 23 18:32:43 -901.421155* 0.0242 FIRE: 24 18:32:43 -901.421345* 0.0191 FIRE: 25 18:32:43 -901.421483* 0.0147 FIRE: 26 18:32:43 -901.421591* 0.0137 FIRE: 27 18:32:43 -901.421687* 0.0142 FIRE: 28 18:32:43 -901.421789* 0.0135 FIRE: 29 18:32:43 -901.421899* 0.0114 FIRE: 30 18:32:43 -901.421982* 0.0081 FIRE: 31 18:32:43 -901.421981* 0.0076 FIRE: 32 18:32:43 -901.421985* 0.0075 FIRE: 33 18:32:43 -901.421993* 0.0072 FIRE: 34 18:32:43 -901.422003* 0.0067 FIRE: 35 18:32:43 -901.422016* 0.0062 FIRE: 36 18:32:43 -901.422031* 0.0055 FIRE: 37 18:32:43 -901.422045* 0.0048 FIRE: 38 18:32:43 -901.422059* 0.0040 FIRE: 39 18:32:43 -901.422073* 0.0036 FIRE: 40 18:32:43 -901.422086* 0.0032 FIRE: 41 18:32:43 -901.422098* 0.0027 FIRE: 42 18:32:43 -901.422107* 0.0021 FIRE: 43 18:32:43 -901.422112* 0.0026 FIRE: 44 18:32:43 -901.422113* 0.0026 FIRE: 45 18:32:43 -901.422113* 0.0026 FIRE: 46 18:32:43 -901.422114* 0.0026 FIRE: 47 18:32:43 -901.422115* 0.0025 FIRE: 48 18:32:43 -901.422116* 0.0023 FIRE: 49 18:32:43 -901.422117* 0.0022 FIRE: 50 18:32:43 -901.422118* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.188141 Iterations: 408 Function evaluations: 719 Current VFE: -0.1881411508545625 Energy of Supercell: -905.4294355890987 Unrelaxed Cell Volume: 4819.0786042272475 Current Relaxed Cell Volume: 4810.259800755468 Current Relaxation Volume: 8.818803471779574 Current Cell: [[ 1.68806650e+01 0.00000000e+00 0.00000000e+00] [-3.90638620e-06 1.68806629e+01 0.00000000e+00] [ 1.27699541e-05 4.40943125e-05 1.68806624e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:45 -901.425774* 0.0140 FIRE: 1 18:32:45 -901.425782* 0.0131 FIRE: 2 18:32:45 -901.425797* 0.0114 FIRE: 3 18:32:45 -901.425815* 0.0091 FIRE: 4 18:32:45 -901.425833* 0.0065 FIRE: 5 18:32:45 -901.425848* 0.0040 FIRE: 6 18:32:45 -901.425860* 0.0032 FIRE: 7 18:32:45 -901.425869* 0.0024 FIRE: 8 18:32:45 -901.425877* 0.0021 FIRE: 9 18:32:45 -901.425882* 0.0019 FIRE: 10 18:32:45 -901.425884* 0.0019 FIRE: 11 18:32:45 -901.425885* 0.0019 FIRE: 12 18:32:45 -901.425885* 0.0018 FIRE: 13 18:32:45 -901.425886* 0.0018 FIRE: 14 18:32:45 -901.425887* 0.0018 FIRE: 15 18:32:45 -901.425888* 0.0017 FIRE: 16 18:32:45 -901.425889* 0.0015 FIRE: 17 18:32:45 -901.425890* 0.0013 FIRE: 18 18:32:45 -901.425890* 0.0009 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.188260 Iterations: 157 Function evaluations: 356 Current VFE: -0.18826015224874482 Energy of Supercell: -905.4294355890987 Unrelaxed Cell Volume: 4819.0786042272475 Current Relaxed Cell Volume: 4810.0311534312 Current Relaxation Volume: 9.047450796047087 Current Cell: [[ 1.68803961e+01 0.00000000e+00 0.00000000e+00] [-4.00352466e-06 1.68803959e+01 0.00000000e+00] [ 1.29234197e-05 4.35102652e-05 1.68803960e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:46 -901.425893* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.188260 Iterations: 217 Function evaluations: 422 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:47 -901.425893* 0.0006 FIRE: 1 18:32:47 -901.425893* 0.0005 FIRE: 2 18:32:47 -901.425893* 0.0004 FIRE: 3 18:32:47 -901.425893* 0.0002 FIRE: 4 18:32:47 -901.425893* 0.0002 FIRE: 5 18:32:47 -901.425893* 0.0002 FIRE: 6 18:32:47 -901.425893* 0.0002 FIRE: 7 18:32:47 -901.425893* 0.0002 FIRE: 8 18:32:47 -901.425894* 0.0001 FIRE: 9 18:32:47 -901.425894* 0.0002 FIRE: 10 18:32:47 -901.425894* 0.0002 FIRE: 11 18:32:47 -901.425894* 0.0002 FIRE: 12 18:32:47 -901.425894* 0.0001 FIRE: 13 18:32:47 -901.425894* 0.0001 FIRE: 14 18:32:47 -901.425894* 0.0001 FIRE: 15 18:32:47 -901.425894* 0.0001 FIRE: 16 18:32:47 -901.425894* 0.0001 FIRE: 17 18:32:47 -901.425894* 0.0001 FIRE: 18 18:32:47 -901.425894* 0.0001 FIRE: 19 18:32:47 -901.425894* 0.0001 FIRE: 20 18:32:47 -901.425894* 0.0000 Optimization terminated successfully. Current function value: -0.188261 Iterations: 272 Function evaluations: 572 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): -0.18826095734959836 Vacancy Formation Energy (unrelaxed): -0.0005922034706600243 Unrelaxed Cell Volume: 4819.0786042272475 Relaxed Cell Volume: 4810.0311534312 Relaxation Volume: 9.047450796047087 Relaxed Cell Vector: [16.88039989954609, -7.592826643182181e-06, 16.880400239531127, 3.840762638475204e-06, 7.491452935051241e-06, 16.880400122803607] Unrelaxed Cell Vector: [16.890973091125492, 0.0, 16.890973091125492, 0.0, 0.0, 16.890973091125492] Relaxed Cell: [[ 1.68803999e+01 0.00000000e+00 0.00000000e+00] [-7.59282664e-06 1.68804002e+01 0.00000000e+00] [ 3.84076264e-06 7.49145294e-06 1.68804001e+01]] Unrelaxed Cell: [[16.89097309 0. 0. ] [ 0. 16.89097309 0. ] [ 0. 0. 16.89097309]] Supercell Size: 4 Unrelaxed Cell: [[22.52129745 0. 0. ] [ 0. 22.52129745 0. ] [ 0. 0. 22.52129745]] Unrelaxed Cell Vector: [22.521297454833988, 0.0, 22.521297454833988, 0.0, 0.0, 22.521297454833988] Unrelaxed Cell Energy: -2146.203106581619 Energy of Unrelaxed Cell With Vacancy: -2146.203106581619 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:49 -2142.011896* 0.5407 FIRE: 1 18:32:49 -2142.055134* 0.4715 FIRE: 2 18:32:49 -2142.116514* 0.3405 FIRE: 3 18:32:49 -2142.161379* 0.1641 FIRE: 4 18:32:49 -2142.169780* 0.1544 FIRE: 5 18:32:49 -2142.171246* 0.1479 FIRE: 6 18:32:49 -2142.173903* 0.1353 FIRE: 7 18:32:49 -2142.177263* 0.1173 FIRE: 8 18:32:49 -2142.180736* 0.0950 FIRE: 9 18:32:49 -2142.183771* 0.0698 FIRE: 10 18:32:49 -2142.185998* 0.0540 FIRE: 11 18:32:49 -2142.187357* 0.0543 FIRE: 12 18:32:49 -2142.188179* 0.0585 FIRE: 13 18:32:49 -2142.188850* 0.0711 FIRE: 14 18:32:49 -2142.189839* 0.0776 FIRE: 15 18:32:49 -2142.191367* 0.0705 FIRE: 16 18:32:49 -2142.193137* 0.0488 FIRE: 17 18:32:49 -2142.194335* 0.0334 FIRE: 18 18:32:49 -2142.194332* 0.0394 FIRE: 19 18:32:49 -2142.194440* 0.0382 FIRE: 20 18:32:49 -2142.194637* 0.0360 FIRE: 21 18:32:49 -2142.194893* 0.0328 FIRE: 22 18:32:49 -2142.195167* 0.0288 FIRE: 23 18:32:49 -2142.195423* 0.0242 FIRE: 24 18:32:49 -2142.195635* 0.0191 FIRE: 25 18:32:49 -2142.195797* 0.0153 FIRE: 26 18:32:49 -2142.195932* 0.0132 FIRE: 27 18:32:49 -2142.196056* 0.0136 FIRE: 28 18:32:49 -2142.196190* 0.0137 FIRE: 29 18:32:49 -2142.196337* 0.0117 FIRE: 30 18:32:49 -2142.196465* 0.0089 FIRE: 31 18:32:49 -2142.196528* 0.0086 FIRE: 32 18:32:49 -2142.196535* 0.0085 FIRE: 33 18:32:49 -2142.196547* 0.0082 FIRE: 34 18:32:49 -2142.196566* 0.0077 FIRE: 35 18:32:49 -2142.196588* 0.0071 FIRE: 36 18:32:49 -2142.196614* 0.0065 FIRE: 37 18:32:49 -2142.196642* 0.0057 FIRE: 38 18:32:49 -2142.196670* 0.0049 FIRE: 39 18:32:49 -2142.196701* 0.0046 FIRE: 40 18:32:49 -2142.196734* 0.0042 FIRE: 41 18:32:49 -2142.196768* 0.0036 FIRE: 42 18:32:49 -2142.196802* 0.0040 FIRE: 43 18:32:49 -2142.196836* 0.0045 FIRE: 44 18:32:49 -2142.196868* 0.0046 FIRE: 45 18:32:49 -2142.196901* 0.0043 FIRE: 46 18:32:49 -2142.196936* 0.0049 FIRE: 47 18:32:49 -2142.196976* 0.0050 FIRE: 48 18:32:49 -2142.197018* 0.0042 FIRE: 49 18:32:49 -2142.197055* 0.0025 FIRE: 50 18:32:49 -2142.197076* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.187339 Iterations: 550 Function evaluations: 935 Current VFE: -0.1873388081671692 Energy of Supercell: -2146.203106581619 Unrelaxed Cell Volume: 11423.001135946075 Current Relaxed Cell Volume: 11414.127613418528 Current Relaxation Volume: 8.873522527546811 Current Cell: [[ 2.25154633e+01 0.00000000e+00 0.00000000e+00] [ 4.02167694e-07 2.25154646e+01 0.00000000e+00] [-4.16172596e-07 7.15643274e-07 2.25154652e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:56 -2142.198642* 0.0054 FIRE: 1 18:32:56 -2142.198645* 0.0051 FIRE: 2 18:32:56 -2142.198648* 0.0045 FIRE: 3 18:32:56 -2142.198652* 0.0036 FIRE: 4 18:32:56 -2142.198655* 0.0026 FIRE: 5 18:32:56 -2142.198658* 0.0017 FIRE: 6 18:32:56 -2142.198660* 0.0013 FIRE: 7 18:32:56 -2142.198662* 0.0011 FIRE: 8 18:32:56 -2142.198663* 0.0007 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.187359 Iterations: 142 Function evaluations: 330 Current VFE: -0.18735945711523527 Energy of Supercell: -2146.203106581619 Unrelaxed Cell Volume: 11423.001135946075 Current Relaxed Cell Volume: 11414.050513581777 Current Relaxation Volume: 8.950622364298397 Current Cell: [[ 2.25154133e+01 0.00000000e+00 0.00000000e+00] [ 3.97285044e-07 2.25154137e+01 0.00000000e+00] [-4.20045351e-07 7.32229543e-07 2.25154139e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:57 -2142.198663* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.187359 Iterations: 128 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:02 -2142.198663* 0.0007 FIRE: 1 18:33:02 -2142.198663* 0.0006 FIRE: 2 18:33:02 -2142.198664* 0.0005 FIRE: 3 18:33:02 -2142.198664* 0.0005 FIRE: 4 18:33:02 -2142.198665* 0.0004 FIRE: 5 18:33:02 -2142.198665* 0.0005 FIRE: 6 18:33:02 -2142.198666* 0.0006 FIRE: 7 18:33:02 -2142.198666* 0.0006 FIRE: 8 18:33:02 -2142.198666* 0.0006 FIRE: 9 18:33:02 -2142.198666* 0.0004 FIRE: 10 18:33:02 -2142.198667* 0.0003 FIRE: 11 18:33:02 -2142.198667* 0.0003 FIRE: 12 18:33:02 -2142.198667* 0.0002 FIRE: 13 18:33:02 -2142.198667* 0.0002 FIRE: 14 18:33:02 -2142.198667* 0.0002 FIRE: 15 18:33:02 -2142.198667* 0.0001 FIRE: 16 18:33:02 -2142.198667* 0.0001 FIRE: 17 18:33:02 -2142.198667* 0.0001 FIRE: 18 18:33:03 -2142.198667* 0.0001 FIRE: 19 18:33:03 -2142.198667* 0.0001 FIRE: 20 18:33:03 -2142.198667* 0.0001 Optimization terminated successfully. Current function value: -0.187364 Iterations: 178 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): -0.1873635586484852 Vacancy Formation Energy (unrelaxed): -0.0005922034706600243 Unrelaxed Cell Volume: 11423.001135946075 Relaxed Cell Volume: 11414.050513581777 Relaxation Volume: 8.950622364298397 Relaxed Cell Vector: [22.515402911895386, 4.075847716301605e-07, 22.515403043117495, -4.255332620430038e-07, 7.126495708423152e-07, 22.515403116575925] Unrelaxed Cell Vector: [22.521297454833988, 0.0, 22.521297454833988, 0.0, 0.0, 22.521297454833988] Relaxed Cell: [[ 2.25154029e+01 0.00000000e+00 0.00000000e+00] [ 4.07584772e-07 2.25154030e+01 0.00000000e+00] [-4.25533262e-07 7.12649571e-07 2.25154031e+01]] Unrelaxed Cell: [[22.52129745 0. 0. ] [ 0. 22.52129745 0. ] [ 0. 0. 22.52129745]] Supercell Size: 5 Unrelaxed Cell: [[28.15162182 0. 0. ] [ 0. 28.15162182 0. ] [ 0. 0. 28.15162182]] Unrelaxed Cell Vector: [28.151621818542484, 0.0, 28.151621818542484, 0.0, 0.0, 28.151621818542484] Unrelaxed Cell Energy: -4191.80294254191 Energy of Unrelaxed Cell With Vacancy: -4191.80294254191 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:14 -4187.611732* 0.5407 FIRE: 1 18:33:14 -4187.654970* 0.4715 FIRE: 2 18:33:14 -4187.716350* 0.3405 FIRE: 3 18:33:14 -4187.761215* 0.1641 FIRE: 4 18:33:14 -4187.769616* 0.1544 FIRE: 5 18:33:14 -4187.771082* 0.1479 FIRE: 6 18:33:14 -4187.773739* 0.1353 FIRE: 7 18:33:14 -4187.777099* 0.1173 FIRE: 8 18:33:14 -4187.780572* 0.0950 FIRE: 9 18:33:14 -4187.783607* 0.0698 FIRE: 10 18:33:14 -4187.785834* 0.0540 FIRE: 11 18:33:14 -4187.787193* 0.0543 FIRE: 12 18:33:14 -4187.788015* 0.0585 FIRE: 13 18:33:14 -4187.788686* 0.0711 FIRE: 14 18:33:14 -4187.789675* 0.0776 FIRE: 15 18:33:14 -4187.791204* 0.0705 FIRE: 16 18:33:14 -4187.792974* 0.0488 FIRE: 17 18:33:14 -4187.794172* 0.0334 FIRE: 18 18:33:14 -4187.794171* 0.0394 FIRE: 19 18:33:14 -4187.794279* 0.0382 FIRE: 20 18:33:14 -4187.794478* 0.0360 FIRE: 21 18:33:14 -4187.794734* 0.0328 FIRE: 22 18:33:15 -4187.795010* 0.0288 FIRE: 23 18:33:15 -4187.795269* 0.0242 FIRE: 24 18:33:15 -4187.795485* 0.0192 FIRE: 25 18:33:15 -4187.795652* 0.0154 FIRE: 26 18:33:15 -4187.795794* 0.0132 FIRE: 27 18:33:15 -4187.795929* 0.0136 FIRE: 28 18:33:15 -4187.796079* 0.0138 FIRE: 29 18:33:15 -4187.796246* 0.0118 FIRE: 30 18:33:15 -4187.796401* 0.0089 FIRE: 31 18:33:15 -4187.796495* 0.0085 FIRE: 32 18:33:15 -4187.796530* 0.0156 FIRE: 33 18:33:15 -4187.796544* 0.0150 FIRE: 34 18:33:15 -4187.796570* 0.0140 FIRE: 35 18:33:15 -4187.796606* 0.0125 FIRE: 36 18:33:15 -4187.796647* 0.0107 FIRE: 37 18:33:15 -4187.796688* 0.0086 FIRE: 38 18:33:15 -4187.796728* 0.0064 FIRE: 39 18:33:15 -4187.796764* 0.0057 FIRE: 40 18:33:15 -4187.796799* 0.0061 FIRE: 41 18:33:15 -4187.796836* 0.0060 FIRE: 42 18:33:15 -4187.796875* 0.0054 FIRE: 43 18:33:15 -4187.796917* 0.0044 FIRE: 44 18:33:15 -4187.796958* 0.0038 FIRE: 45 18:33:15 -4187.796996* 0.0046 FIRE: 46 18:33:15 -4187.797031* 0.0065 FIRE: 47 18:33:15 -4187.797075* 0.0073 FIRE: 48 18:33:15 -4187.797135* 0.0066 FIRE: 49 18:33:15 -4187.797197* 0.0042 FIRE: 50 18:33:15 -4187.797246* 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.186905 Iterations: 329 Function evaluations: 608 Current VFE: -0.18690547046753636 Energy of Supercell: -4191.80294254191 Unrelaxed Cell Volume: 22310.549093644655 Current Relaxed Cell Volume: 22301.695301235395 Current Relaxation Volume: 8.853792409259768 Current Cell: [[2.81478954e+01 0.00000000e+00 0.00000000e+00] [1.15761847e-05 2.81478985e+01 0.00000000e+00] [1.17262182e-05 2.83863245e-05 2.81478983e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:39 -4187.798045* 0.0035 FIRE: 1 18:33:39 -4187.798050* 0.0035 FIRE: 2 18:33:39 -4187.798058* 0.0035 FIRE: 3 18:33:39 -4187.798065* 0.0033 FIRE: 4 18:33:39 -4187.798072* 0.0029 FIRE: 5 18:33:39 -4187.798079* 0.0022 FIRE: 6 18:33:39 -4187.798087* 0.0015 FIRE: 7 18:33:39 -4187.798095* 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.186955 Iterations: 207 Function evaluations: 429 Current VFE: -0.18695525241946598 Energy of Supercell: -4191.80294254191 Unrelaxed Cell Volume: 22310.549093644655 Current Relaxed Cell Volume: 22301.644533004637 Current Relaxation Volume: 8.904560640017735 Current Cell: [[2.81478762e+01 0.00000000e+00 0.00000000e+00] [1.56280745e-05 2.81478759e+01 0.00000000e+00] [1.11100498e-05 1.23147680e-05 2.81478760e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:54 -4187.798095* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.186955 Iterations: 195 Function evaluations: 394 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:03 -4187.798095* 0.0008 FIRE: 1 18:34:03 -4187.798096* 0.0008 FIRE: 2 18:34:03 -4187.798098* 0.0007 FIRE: 3 18:34:03 -4187.798100* 0.0006 FIRE: 4 18:34:03 -4187.798103* 0.0006 FIRE: 5 18:34:03 -4187.798106* 0.0007 FIRE: 6 18:34:03 -4187.798110* 0.0007 FIRE: 7 18:34:03 -4187.798114* 0.0007 FIRE: 8 18:34:03 -4187.798118* 0.0007 FIRE: 9 18:34:03 -4187.798123* 0.0005 FIRE: 10 18:34:03 -4187.798128* 0.0005 FIRE: 11 18:34:03 -4187.798133* 0.0005 FIRE: 12 18:34:03 -4187.798138* 0.0003 FIRE: 13 18:34:03 -4187.798141* 0.0003 FIRE: 14 18:34:03 -4187.798142* 0.0002 FIRE: 15 18:34:03 -4187.798142* 0.0002 FIRE: 16 18:34:03 -4187.798142* 0.0002 FIRE: 17 18:34:03 -4187.798142* 0.0002 FIRE: 18 18:34:04 -4187.798142* 0.0002 FIRE: 19 18:34:04 -4187.798142* 0.0002 FIRE: 20 18:34:04 -4187.798142* 0.0001 Optimization terminated successfully. Current function value: -0.187002 Iterations: 190 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): -0.18700220642040222 Vacancy Formation Energy (unrelaxed): -0.0005922034697505296 Unrelaxed Cell Volume: 22310.549093644655 Relaxed Cell Volume: 22301.644533004637 Relaxation Volume: 8.904560640017735 Relaxed Cell Vector: [28.147861062665974, 1.5403382836350713e-05, 28.147860809022724, 1.1288057339914959e-05, 1.2544539403451969e-05, 28.14786022146471] Unrelaxed Cell Vector: [28.151621818542484, 0.0, 28.151621818542484, 0.0, 0.0, 28.151621818542484] Relaxed Cell: [[2.81478611e+01 0.00000000e+00 0.00000000e+00] [1.54033828e-05 2.81478608e+01 0.00000000e+00] [1.12880573e-05 1.25445394e-05 2.81478602e+01]] Unrelaxed Cell: [[28.15162182 0. 0. ] [ 0. 28.15162182 0. ] [ 0. 0. 28.15162182]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [-0.0005922034706600243, -0.0005922034706600243, -0.0005922034697505296] Formation Energy By Size: [-0.18826095734959836, -0.1873635586484852, -0.18700220642040222] Relaxation Volume By Size: [9.047450796047087, 8.950622364298397, 8.904560640017735] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-0.0005922 -0.0005922] Fitting Results: (array([-5.92203471e-04, 8.96554976e-21]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-0.18826096 -0.18736356] Fitting Results: (array([-0.1867087 , -0.04191094]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [9.0474508 8.95062236] Fitting Results: (array([8.87996378, 4.52214946]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-0.0005922 -0.0005922] Fitting Results: (array([-5.92203469e-04, -1.19278002e-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: [-0.18736356 -0.18700221] Fitting Results: (array([-0.18662308, -0.04739046]), 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: [8.95062236 8.90456064] Fitting Results: (array([8.85623359, 6.04088187]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-0.0005922 -0.0005922 -0.0005922] Fitting Results: (array([-5.92203470e-04, -2.45218193e-11]), array([2.78902459e-25]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-0.18826096 -0.18736356 -0.18700221] Fitting Results: (array([-0.18667199, -0.04303745]), array([5.88593318e-10]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [9.0474508 8.95062236 8.90456064] Fitting Results: (array([8.86979018, 4.83437879]), array([4.52162125e-05]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-0.0005922 -0.0005922 -0.0005922] Fitting Results: (array([-5.92203468e-04, -5.12762815e-10, 1.30095252e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-0.18826096 -0.18736356 -0.18700221] Fitting Results: (array([-0.1865741 , -0.06546675, 0.05976445]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [9.0474508 8.95062236 8.90456064] Fitting Results: (array([ 8.842656 , 11.05101081, -16.56465393]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-0.0005922 -0.0005922 -0.0005922] Fitting Results: (array([-5.92203468e-04, -2.89103355e-10, 1.97226978e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-0.18826096 -0.18736356 -0.18700221] Fitting Results: (array([-0.18658966, -0.05519206, 0.09060409]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [9.0474508 8.95062236 8.90456064] Fitting Results: (array([ 8.84697084, 8.2032193 , -25.11234329]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-0.0005922 -0.0005922 -0.0005922] Fitting Results: (array([-5.92203468e-04, -2.16324490e-10, 4.10778821e-09]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-0.18826096 -0.18736356 -0.18700221] Fitting Results: (array([-0.18659949, -0.05184867, 0.18870766]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [9.0474508 8.95062236 8.90456064] Fitting Results: (array([ 8.84969567, 7.27654697, -52.30328459]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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: [[-0.0005922034706600241, -0.0005922034687963053], [-0.0005922034698610119], [-0.0005922034677299511], [-0.0005922034680688289], [-0.000592203468282832]] Formation Energy Fits By Size: [[-0.18670870013686192, -0.18662308277126585], [-0.1866719942895483], [-0.186574095515693], [-0.1865896632291076], [-0.18659949431339765]] Relaxation Volume Fits By Size: [[8.879963778968266, 8.85623358503474], [8.869790178447076], [8.842655999845977], [8.846970835462098], [8.849695674461223]] [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" -0.0005922034687963053 "source-unit" "eV" "source-std-uncert-value" 4.695400093623904e-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" [ "diamond" ] } "host-a" { "source-value" 5.630324363708497 "source-unit" "angstrom" } "host-b" { "source-value" 5.630324363708497 "source-unit" "angstrom" } "host-c" { "source-value" 5.630324363708497 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.191802942542155 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.630324363708497 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.630324363708497 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.630324363708497 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ge" ] } } { "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" -0.18662308277126585 "source-unit" "eV" "source-std-uncert-value" 6.785594603628468e-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" [ "diamond" ] } "host-a" { "source-value" 5.630324363708497 "source-unit" "angstrom" } "host-b" { "source-value" 5.630324363708497 "source-unit" "angstrom" } "host-c" { "source-value" 5.630324363708497 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.191802942542155 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.630324363708497 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.630324363708497 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.630324363708497 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ge" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.85623358503474 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03891104563369276 } "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" [ "diamond" ] } "host-a" { "source-value" 5.630324363708497 "source-unit" "angstrom" } "host-b" { "source-value" 5.630324363708497 "source-unit" "angstrom" } "host-c" { "source-value" 5.630324363708497 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } } ]