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 SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 [5.464352798461917] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.3930584 0. 0. ] [ 0. 16.3930584 0. ] [ 0. 0. 16.3930584]] Unrelaxed Cell Vector: [16.39305839538575, 0.0, 16.39305839538575, 0.0, 0.0, 16.39305839538575] Unrelaxed Cell Energy: -1171.7907414639822 Energy of Unrelaxed Cell With Vacancy: -1171.7907414639822 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:34 -1163.122634* 0.7641 FIRE: 1 16:47:34 -1163.149868* 0.7618 FIRE: 2 16:47:34 -1163.202886* 0.7564 FIRE: 3 16:47:34 -1163.279570* 0.7461 FIRE: 4 16:47:34 -1163.377925* 0.7268 FIRE: 5 16:47:34 -1163.495723* 0.6912 FIRE: 6 16:47:34 -1163.628195* 0.6253 FIRE: 7 16:47:34 -1163.764154* 0.5069 FIRE: 8 16:47:34 -1163.893890* 0.2906 FIRE: 9 16:47:34 -1163.974028* 0.1367 FIRE: 10 16:47:34 -1163.971589* 0.3526 FIRE: 11 16:47:34 -1163.975708* 0.3398 FIRE: 12 16:47:34 -1163.983405* 0.3145 FIRE: 13 16:47:34 -1163.993675* 0.2775 FIRE: 14 16:47:35 -1164.005197* 0.2304 FIRE: 15 16:47:35 -1164.016530* 0.1749 FIRE: 16 16:47:35 -1164.026331* 0.1136 FIRE: 17 16:47:35 -1164.033576* 0.0500 FIRE: 18 16:47:35 -1164.038008* 0.0361 FIRE: 19 16:47:35 -1164.038888* 0.0790 FIRE: 20 16:47:35 -1164.038983* 0.0778 FIRE: 21 16:47:35 -1164.039168* 0.0754 FIRE: 22 16:47:35 -1164.039430* 0.0720 FIRE: 23 16:47:35 -1164.039756* 0.0674 FIRE: 24 16:47:35 -1164.040125* 0.0619 FIRE: 25 16:47:35 -1164.040518* 0.0555 FIRE: 26 16:47:35 -1164.040913* 0.0485 FIRE: 27 16:47:36 -1164.041328* 0.0400 FIRE: 28 16:47:36 -1164.041735* 0.0301 FIRE: 29 16:47:36 -1164.042096* 0.0190 FIRE: 30 16:47:36 -1164.042377* 0.0105 FIRE: 31 16:47:36 -1164.042562* 0.0142 FIRE: 32 16:47:36 -1164.042668* 0.0161 FIRE: 33 16:47:36 -1164.042738* 0.0204 FIRE: 34 16:47:36 -1164.042818* 0.0236 FIRE: 35 16:47:36 -1164.042926* 0.0228 FIRE: 36 16:47:36 -1164.043036* 0.0179 FIRE: 37 16:47:37 -1164.043076* 0.0097 FIRE: 38 16:47:37 -1164.043088* 0.0096 FIRE: 39 16:47:37 -1164.043109* 0.0093 FIRE: 40 16:47:37 -1164.043139* 0.0088 FIRE: 41 16:47:37 -1164.043174* 0.0082 FIRE: 42 16:47:37 -1164.043210* 0.0075 FIRE: 43 16:47:37 -1164.043246* 0.0066 FIRE: 44 16:47:37 -1164.043277* 0.0055 FIRE: 45 16:47:37 -1164.043306* 0.0041 FIRE: 46 16:47:38 -1164.043328* 0.0024 FIRE: 47 16:47:38 -1164.043343* 0.0022 FIRE: 48 16:47:38 -1164.043348* 0.0026 FIRE: 49 16:47:38 -1164.043349* 0.0026 FIRE: 50 16:47:38 -1164.043350* 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.298238 Iterations: 418 Function evaluations: 743 Current VFE: 2.2982379668553676 Energy of Supercell: -1171.7907414639822 Unrelaxed Cell Volume: 4405.345328479398 Current Relaxed Cell Volume: 4385.808858797551 Current Relaxation Volume: 19.53646968184694 Current Cell: [[1.63687896e+01 0.00000000e+00 0.00000000e+00] [3.83053272e-05 1.63687893e+01 0.00000000e+00] [5.81091522e-05 4.60586664e-05 1.63687899e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:48:43 -1164.067546* 0.0256 FIRE: 1 16:48:43 -1164.067582* 0.0238 FIRE: 2 16:48:43 -1164.067641* 0.0203 FIRE: 3 16:48:43 -1164.067705* 0.0155 FIRE: 4 16:48:43 -1164.067758* 0.0099 FIRE: 5 16:48:43 -1164.067791* 0.0046 FIRE: 6 16:48:43 -1164.067804* 0.0043 FIRE: 7 16:48:44 -1164.067802* 0.0049 FIRE: 8 16:48:44 -1164.067804* 0.0048 FIRE: 9 16:48:44 -1164.067805* 0.0046 FIRE: 10 16:48:44 -1164.067808* 0.0042 FIRE: 11 16:48:44 -1164.067812* 0.0037 FIRE: 12 16:48:44 -1164.067815* 0.0032 FIRE: 13 16:48:44 -1164.067818* 0.0025 FIRE: 14 16:48:44 -1164.067822* 0.0019 FIRE: 15 16:48:44 -1164.067824* 0.0016 FIRE: 16 16:48:44 -1164.067827* 0.0012 FIRE: 17 16:48:44 -1164.067828* 0.0008 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.297954 Iterations: 274 Function evaluations: 518 Current VFE: 2.2979539679445224 Energy of Supercell: -1171.7907414639822 Unrelaxed Cell Volume: 4405.345328479398 Current Relaxed Cell Volume: 4385.605109188518 Current Relaxation Volume: 19.740219290879395 Current Cell: [[1.63685362e+01 0.00000000e+00 0.00000000e+00] [3.69259259e-05 1.63685362e+01 0.00000000e+00] [1.23307309e-05 3.90002160e-05 1.63685359e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:49:28 -1164.067830* 0.0011 FIRE: 1 16:49:28 -1164.067831* 0.0010 FIRE: 2 16:49:29 -1164.067831* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.297953 Iterations: 267 Function evaluations: 505 Current VFE: 2.297953277575516 Energy of Supercell: -1171.7907414639822 Unrelaxed Cell Volume: 4405.345328479398 Current Relaxed Cell Volume: 4385.603098196868 Current Relaxation Volume: 19.742230282529817 Current Cell: [[1.63685337e+01 0.00000000e+00 0.00000000e+00] [1.10028349e-05 1.63685335e+01 0.00000000e+00] [7.55675623e-06 1.23279824e-05 1.63685337e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:14 -1164.067831* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.297953 Iterations: 119 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:38 -1164.067831* 0.0009 FIRE: 1 16:50:38 -1164.067831* 0.0008 FIRE: 2 16:50:38 -1164.067831* 0.0007 FIRE: 3 16:50:38 -1164.067832* 0.0006 FIRE: 4 16:50:38 -1164.067832* 0.0005 FIRE: 5 16:50:38 -1164.067832* 0.0004 FIRE: 6 16:50:38 -1164.067833* 0.0004 FIRE: 7 16:50:38 -1164.067833* 0.0003 FIRE: 8 16:50:39 -1164.067833* 0.0002 FIRE: 9 16:50:39 -1164.067833* 0.0001 FIRE: 10 16:50:39 -1164.067833* 0.0002 FIRE: 11 16:50:39 -1164.067833* 0.0001 FIRE: 12 16:50:39 -1164.067833* 0.0001 FIRE: 13 16:50:39 -1164.067833* 0.0001 FIRE: 14 16:50:39 -1164.067833* 0.0001 FIRE: 15 16:50:39 -1164.067833* 0.0001 FIRE: 16 16:50:39 -1164.067833* 0.0001 FIRE: 17 16:50:39 -1164.067833* 0.0001 FIRE: 18 16:50:39 -1164.067833* 0.0001 FIRE: 19 16:50:39 -1164.067833* 0.0001 FIRE: 20 16:50:39 -1164.067833* 0.0001 Optimization terminated successfully. Current function value: 2.297951 Iterations: 176 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.297951170876104 Vacancy Formation Energy (unrelaxed): 3.2431502118140543 Unrelaxed Cell Volume: 4405.345328479398 Relaxed Cell Volume: 4385.603098196868 Relaxation Volume: 19.742230282529817 Relaxed Cell Vector: [16.368516593006962, 1.1037988617486989e-05, 16.368516538136006, 7.733794108579789e-06, 1.226437164319308e-05, 16.368516596555217] Unrelaxed Cell Vector: [16.39305839538575, 0.0, 16.39305839538575, 0.0, 0.0, 16.39305839538575] Relaxed Cell: [[1.63685166e+01 0.00000000e+00 0.00000000e+00] [1.10379886e-05 1.63685165e+01 0.00000000e+00] [7.73379411e-06 1.22643716e-05 1.63685166e+01]] Unrelaxed Cell: [[16.3930584 0. 0. ] [ 0. 16.3930584 0. ] [ 0. 0. 16.3930584]] Supercell Size: 4 Unrelaxed Cell: [[21.85741119 0. 0. ] [ 0. 21.85741119 0. ] [ 0. 0. 21.85741119]] Unrelaxed Cell Vector: [21.857411193847668, 0.0, 21.857411193847668, 0.0, 0.0, 21.857411193847668] Unrelaxed Cell Energy: -2777.578053840521 Energy of Unrelaxed Cell With Vacancy: -2777.578053840521 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:17 -2768.909946* 0.7641 FIRE: 1 16:51:17 -2768.937180* 0.7618 FIRE: 2 16:51:18 -2768.990200* 0.7564 FIRE: 3 16:51:18 -2769.066887* 0.7461 FIRE: 4 16:51:18 -2769.165252* 0.7268 FIRE: 5 16:51:18 -2769.283064* 0.6912 FIRE: 6 16:51:18 -2769.415542* 0.6254 FIRE: 7 16:51:19 -2769.551479* 0.5070 FIRE: 8 16:51:19 -2769.681107* 0.2906 FIRE: 9 16:51:19 -2769.760933* 0.1364 FIRE: 10 16:51:19 -2769.757961* 0.3530 FIRE: 11 16:51:19 -2769.762098* 0.3402 FIRE: 12 16:51:20 -2769.769840* 0.3149 FIRE: 13 16:51:20 -2769.780200* 0.2780 FIRE: 14 16:51:20 -2769.791881* 0.2309 FIRE: 15 16:51:20 -2769.803473* 0.1755 FIRE: 16 16:51:20 -2769.813675* 0.1144 FIRE: 17 16:51:21 -2769.821509* 0.0512 FIRE: 18 16:51:21 -2769.826876* 0.0404 FIRE: 19 16:51:21 -2769.829138* 0.0777 FIRE: 20 16:51:21 -2769.828732* 0.1257 FIRE: 21 16:51:21 -2769.828953* 0.1237 FIRE: 22 16:51:21 -2769.829381* 0.1197 FIRE: 23 16:51:22 -2769.829988* 0.1137 FIRE: 24 16:51:22 -2769.830735* 0.1060 FIRE: 25 16:51:22 -2769.831576* 0.0967 FIRE: 26 16:51:22 -2769.832460* 0.0859 FIRE: 27 16:51:22 -2769.833334* 0.0739 FIRE: 28 16:51:22 -2769.834233* 0.0595 FIRE: 29 16:51:23 -2769.835082* 0.0428 FIRE: 30 16:51:23 -2769.835794* 0.0241 FIRE: 31 16:51:23 -2769.836298* 0.0153 FIRE: 32 16:51:23 -2769.836585* 0.0184 FIRE: 33 16:51:23 -2769.836736* 0.0288 FIRE: 34 16:51:24 -2769.836882* 0.0390 FIRE: 35 16:51:24 -2769.837146* 0.0431 FIRE: 36 16:51:24 -2769.837570* 0.0402 FIRE: 37 16:51:24 -2769.838067* 0.0304 FIRE: 38 16:51:24 -2769.838421* 0.0151 FIRE: 39 16:51:24 -2769.838409* 0.0132 FIRE: 40 16:51:25 -2769.838434* 0.0126 FIRE: 41 16:51:25 -2769.838480* 0.0115 FIRE: 42 16:51:25 -2769.838540* 0.0098 FIRE: 43 16:51:25 -2769.838603* 0.0077 FIRE: 44 16:51:25 -2769.838660* 0.0054 FIRE: 45 16:51:25 -2769.838705* 0.0059 FIRE: 46 16:51:26 -2769.838734* 0.0072 FIRE: 47 16:51:26 -2769.838753* 0.0079 FIRE: 48 16:51:26 -2769.838764* 0.0076 FIRE: 49 16:51:26 -2769.838774* 0.0063 FIRE: 50 16:51:26 -2769.838790* 0.0039 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.304013 Iterations: 369 Function evaluations: 662 Current VFE: 2.30401328730386 Energy of Supercell: -2777.578053840521 Unrelaxed Cell Volume: 10442.300037877096 Current Relaxed Cell Volume: 10422.713789946616 Current Relaxation Volume: 19.586247930479658 Current Cell: [[2.18437367e+01 0.00000000e+00 0.00000000e+00] [1.07587317e-05 2.18437367e+01 0.00000000e+00] [1.88250590e-05 2.20497010e-05 2.18437373e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:54:22 -2769.849083* 0.0063 FIRE: 1 16:54:22 -2769.849095* 0.0060 FIRE: 2 16:54:23 -2769.849115* 0.0056 FIRE: 3 16:54:23 -2769.849137* 0.0049 FIRE: 4 16:54:23 -2769.849154* 0.0041 FIRE: 5 16:54:23 -2769.849164* 0.0030 FIRE: 6 16:54:24 -2769.849167* 0.0018 FIRE: 7 16:54:24 -2769.849167* 0.0018 FIRE: 8 16:54:24 -2769.849168* 0.0017 FIRE: 9 16:54:24 -2769.849168* 0.0016 FIRE: 10 16:54:25 -2769.849169* 0.0015 FIRE: 11 16:54:25 -2769.849171* 0.0014 FIRE: 12 16:54:25 -2769.849171* 0.0012 FIRE: 13 16:54:25 -2769.849172* 0.0010 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.303924 Iterations: 166 Function evaluations: 361 Current VFE: 2.303924379423279 Energy of Supercell: -2777.578053840521 Unrelaxed Cell Volume: 10442.300037877096 Current Relaxed Cell Volume: 10422.64562317148 Current Relaxation Volume: 19.654414705615636 Current Cell: [[2.18436889e+01 0.00000000e+00 0.00000000e+00] [1.08853494e-05 2.18436893e+01 0.00000000e+00] [1.93050685e-05 2.19036228e-05 2.18436897e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:54 -2769.849172* 0.0010 FIRE: 1 16:55:54 -2769.849173* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.303924 Iterations: 241 Function evaluations: 460 Current VFE: 2.3039241691176358 Energy of Supercell: -2777.578053840521 Unrelaxed Cell Volume: 10442.300037877096 Current Relaxed Cell Volume: 10422.645025353453 Current Relaxation Volume: 19.655012523642654 Current Cell: [[2.18436890e+01 0.00000000e+00 0.00000000e+00] [2.72178815e-06 2.18436889e+01 0.00000000e+00] [5.08881054e-06 5.63267432e-06 2.18436887e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:46 -2769.849173* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.303924 Iterations: 101 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:58:35 -2769.849173* 0.0009 FIRE: 1 16:58:35 -2769.849173* 0.0009 FIRE: 2 16:58:35 -2769.849173* 0.0007 FIRE: 3 16:58:36 -2769.849173* 0.0005 FIRE: 4 16:58:36 -2769.849174* 0.0003 FIRE: 5 16:58:36 -2769.849174* 0.0002 FIRE: 6 16:58:36 -2769.849174* 0.0002 FIRE: 7 16:58:36 -2769.849175* 0.0002 FIRE: 8 16:58:37 -2769.849175* 0.0002 FIRE: 9 16:58:37 -2769.849175* 0.0002 FIRE: 10 16:58:37 -2769.849175* 0.0002 FIRE: 11 16:58:37 -2769.849175* 0.0002 FIRE: 12 16:58:37 -2769.849175* 0.0002 FIRE: 13 16:58:37 -2769.849175* 0.0002 FIRE: 14 16:58:38 -2769.849175* 0.0002 FIRE: 15 16:58:38 -2769.849175* 0.0002 FIRE: 16 16:58:38 -2769.849175* 0.0002 FIRE: 17 16:58:38 -2769.849175* 0.0001 FIRE: 18 16:58:38 -2769.849175* 0.0001 FIRE: 19 16:58:39 -2769.849175* 0.0001 FIRE: 20 16:58:39 -2769.849175* 0.0001 Optimization terminated successfully. Current function value: 2.303921 Iterations: 177 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.303921344646824 Vacancy Formation Energy (unrelaxed): 3.243150211810189 Unrelaxed Cell Volume: 10442.300037877096 Relaxed Cell Volume: 10422.645025353453 Relaxation Volume: 19.655012523642654 Relaxed Cell Vector: [21.84368399511325, 2.773098849145477e-06, 21.84368400901534, 5.178560744070411e-06, 5.559416609239669e-06, 21.843684288011744] Unrelaxed Cell Vector: [21.857411193847668, 0.0, 21.857411193847668, 0.0, 0.0, 21.857411193847668] Relaxed Cell: [[2.18436840e+01 0.00000000e+00 0.00000000e+00] [2.77309885e-06 2.18436840e+01 0.00000000e+00] [5.17856074e-06 5.55941661e-06 2.18436843e+01]] Unrelaxed Cell: [[21.85741119 0. 0. ] [ 0. 21.85741119 0. ] [ 0. 0. 21.85741119]] Supercell Size: 5 Unrelaxed Cell: [[27.32176399 0. 0. ] [ 0. 27.32176399 0. ] [ 0. 0. 27.32176399]] Unrelaxed Cell Vector: [27.321763992309585, 0.0, 27.321763992309585, 0.0, 0.0, 27.321763992309585] Unrelaxed Cell Energy: -5424.957136407187 Energy of Unrelaxed Cell With Vacancy: -5424.957136407187 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:59:57 -5416.289029* 0.7641 FIRE: 1 16:59:58 -5416.316263* 0.7618 FIRE: 2 16:59:58 -5416.369282* 0.7564 FIRE: 3 16:59:59 -5416.445970* 0.7461 FIRE: 4 16:59:59 -5416.544334* 0.7268 FIRE: 5 16:59:59 -5416.662146* 0.6912 FIRE: 6 17:00:00 -5416.794626* 0.6254 FIRE: 7 17:00:00 -5416.930564* 0.5070 FIRE: 8 17:00:00 -5417.060197* 0.2906 FIRE: 9 17:00:01 -5417.140029* 0.1364 FIRE: 10 17:00:01 -5417.137050* 0.3530 FIRE: 11 17:00:01 -5417.141183* 0.3401 FIRE: 12 17:00:02 -5417.148918* 0.3149 FIRE: 13 17:00:02 -5417.159266* 0.2780 FIRE: 14 17:00:02 -5417.170931* 0.2309 FIRE: 15 17:00:03 -5417.182504* 0.1755 FIRE: 16 17:00:03 -5417.192683* 0.1144 FIRE: 17 17:00:03 -5417.200494* 0.0512 FIRE: 18 17:00:04 -5417.205842* 0.0403 FIRE: 19 17:00:04 -5417.208112* 0.0777 FIRE: 20 17:00:04 -5417.207783* 0.1258 FIRE: 21 17:00:05 -5417.208011* 0.1238 FIRE: 22 17:00:05 -5417.208454* 0.1198 FIRE: 23 17:00:06 -5417.209083* 0.1138 FIRE: 24 17:00:06 -5417.209860* 0.1061 FIRE: 25 17:00:06 -5417.210738* 0.0968 FIRE: 26 17:00:07 -5417.211666* 0.0859 FIRE: 27 17:00:07 -5417.212593* 0.0739 FIRE: 28 17:00:07 -5417.213558* 0.0596 FIRE: 29 17:00:08 -5417.214493* 0.0429 FIRE: 30 17:00:08 -5417.215314* 0.0243 FIRE: 31 17:00:08 -5417.215957* 0.0152 FIRE: 32 17:00:09 -5417.216412* 0.0184 FIRE: 33 17:00:09 -5417.216755* 0.0285 FIRE: 34 17:00:09 -5417.217115* 0.0387 FIRE: 35 17:00:10 -5417.217612* 0.0425 FIRE: 36 17:00:10 -5417.218282* 0.0392 FIRE: 37 17:00:10 -5417.219027* 0.0287 FIRE: 38 17:00:11 -5417.219621* 0.0126 FIRE: 39 17:00:11 -5417.219842* 0.0123 FIRE: 40 17:00:11 -5417.219872* 0.0117 FIRE: 41 17:00:12 -5417.219926* 0.0106 FIRE: 42 17:00:12 -5417.219996* 0.0089 FIRE: 43 17:00:12 -5417.220071* 0.0068 FIRE: 44 17:00:13 -5417.220141* 0.0045 FIRE: 45 17:00:13 -5417.220197* 0.0043 FIRE: 46 17:00:14 -5417.220236* 0.0059 FIRE: 47 17:00:14 -5417.220263* 0.0069 FIRE: 48 17:00:14 -5417.220281* 0.0071 FIRE: 49 17:00:15 -5417.220301* 0.0061 FIRE: 50 17:00:15 -5417.220327* 0.0042 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.306584 Iterations: 296 Function evaluations: 555 Current VFE: 2.3065836577461596 Energy of Supercell: -5424.957136407187 Unrelaxed Cell Volume: 20395.117261478717 Current Relaxed Cell Volume: 20375.54582501289 Current Relaxation Volume: 19.57143646582699 Current Cell: [[2.73130220e+01 0.00000000e+00 0.00000000e+00] [2.30359329e-05 2.73130216e+01 0.00000000e+00] [9.29470096e-05 3.33879942e-05 2.73130216e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:03:34 -5417.225596* 0.0049 FIRE: 1 17:03:34 -5417.225607* 0.0044 FIRE: 2 17:03:35 -5417.225626* 0.0036 FIRE: 3 17:03:35 -5417.225647* 0.0025 FIRE: 4 17:03:35 -5417.225663* 0.0024 FIRE: 5 17:03:36 -5417.225672* 0.0025 FIRE: 6 17:03:36 -5417.225675* 0.0023 FIRE: 7 17:03:36 -5417.225676* 0.0023 FIRE: 8 17:03:37 -5417.225677* 0.0022 FIRE: 9 17:03:37 -5417.225678* 0.0020 FIRE: 10 17:03:37 -5417.225679* 0.0018 FIRE: 11 17:03:38 -5417.225681* 0.0016 FIRE: 12 17:03:38 -5417.225683* 0.0013 FIRE: 13 17:03:38 -5417.225685* 0.0010 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.306495 Iterations: 266 Function evaluations: 503 Current VFE: 2.3064946715312544 Energy of Supercell: -5424.957136407187 Unrelaxed Cell Volume: 20395.117261478717 Current Relaxed Cell Volume: 20375.51209973979 Current Relaxation Volume: 19.605161738927563 Current Cell: [[2.73130067e+01 0.00000000e+00 0.00000000e+00] [3.65365107e-05 2.73130062e+01 0.00000000e+00] [2.81297635e-05 2.09351237e-05 2.73130071e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:06:38 -5417.225685* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.306495 Iterations: 261 Function evaluations: 480 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:09:28 -5417.225685* 0.0010 FIRE: 1 17:09:29 -5417.225685* 0.0009 FIRE: 2 17:09:29 -5417.225686* 0.0007 FIRE: 3 17:09:29 -5417.225688* 0.0005 FIRE: 4 17:09:30 -5417.225690* 0.0004 FIRE: 5 17:09:30 -5417.225692* 0.0004 FIRE: 6 17:09:30 -5417.225694* 0.0004 FIRE: 7 17:09:31 -5417.225697* 0.0004 FIRE: 8 17:09:31 -5417.225699* 0.0004 FIRE: 9 17:09:31 -5417.225702* 0.0003 FIRE: 10 17:09:32 -5417.225705* 0.0002 FIRE: 11 17:09:32 -5417.225707* 0.0002 FIRE: 12 17:09:32 -5417.225708* 0.0003 FIRE: 13 17:09:33 -5417.225708* 0.0001 FIRE: 14 17:09:33 -5417.225708* 0.0001 FIRE: 15 17:09:33 -5417.225708* 0.0001 FIRE: 16 17:09:34 -5417.225708* 0.0001 FIRE: 17 17:09:34 -5417.225708* 0.0001 FIRE: 18 17:09:34 -5417.225708* 0.0001 FIRE: 19 17:09:35 -5417.225708* 0.0001 FIRE: 20 17:09:35 -5417.225708* 0.0000 Optimization terminated successfully. Current function value: 2.306471 Iterations: 346 Function evaluations: 684 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.3064708525062088 Vacancy Formation Energy (unrelaxed): 3.243150211815191 Unrelaxed Cell Volume: 20395.117261478717 Relaxed Cell Volume: 20375.51209973979 Relaxation Volume: 19.605161738927563 Relaxed Cell Vector: [27.313001727693653, 7.661946290062901e-07, 27.31300178369507, 3.6874056649123954e-06, 1.3852214874934543e-06, 27.313001567335846] Unrelaxed Cell Vector: [27.321763992309585, 0.0, 27.321763992309585, 0.0, 0.0, 27.321763992309585] Relaxed Cell: [[2.73130017e+01 0.00000000e+00 0.00000000e+00] [7.66194629e-07 2.73130018e+01 0.00000000e+00] [3.68740566e-06 1.38522149e-06 2.73130016e+01]] Unrelaxed Cell: [[27.32176399 0. 0. ] [ 0. 27.32176399 0. ] [ 0. 0. 27.32176399]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.2431502118140543, 3.243150211810189, 3.243150211815191] Formation Energy By Size: [2.297951170876104, 2.303921344646824, 2.3064708525062088] Relaxation Volume By Size: [19.742230282529817, 19.655012523642654, 19.605161738927563] [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: [3.24315021 3.24315021] Fitting Results: (array([3.24315021e+00, 1.80532389e-10]), 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: [2.29795117 2.30392134] Fitting Results: (array([ 2.30827796, -0.27882325]), 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: [19.74223028 19.65501252] Fitting Results: (array([19.59136713, 4.07330506]), 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: [3.24315021 3.24315021] Fitting Results: (array([ 3.24315021e+00, -6.56123631e-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: [2.30392134 2.30647085] Fitting Results: (array([ 2.30914575, -0.33436169]), 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: [19.65501252 19.60516174] Fitting Results: (array([19.55285928, 6.53780783]), 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: [3.24315021 3.24315021 3.24315021] Fitting Results: (array([3.24315021e+00, 8.55046366e-12]), array([1.37192719e-23]), 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: [2.29795117 2.30392134 2.30647085] Fitting Results: (array([ 2.30865 , -0.29024115]), array([6.04670729e-08]), 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: [19.74223028 19.65501252 19.60516174] Fitting Results: (array([19.57485806, 4.57997104]), array([0.00011907]), 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: [3.24315021 3.24315021 3.24315021] Fitting Results: (array([ 3.24315021e+00, -3.41576369e-09, 9.12432632e-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: [2.29795117 2.30392134 2.30647085] Fitting Results: (array([ 2.30964226, -0.5175768 , 0.60575185]), 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: [19.74223028 19.65501252 19.60516174] Fitting Results: (array([ 19.53082643, 14.66792775, -26.88007126]), 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: [3.24315021 3.24315021 3.24315021] Fitting Results: (array([ 3.24315021e+00, -1.84711165e-09, 1.38326593e-08]), 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: [2.29795117 2.30392134 2.30647085] Fitting Results: (array([ 2.30948447, -0.41343608, 0.9183318 ]), 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: [19.74223028 19.65501252 19.60516174] Fitting Results: (array([ 19.53782827, 10.04671206, -40.75072018]), 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: [3.24315021 3.24315021 3.24315021] Fitting Results: (array([ 3.24315021e+00, -1.33667170e-09, 2.88102750e-08]), 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: [2.29795117 2.30392134 2.30647085] Fitting Results: (array([ 2.30938483, -0.37954865, 1.91267572]), 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: [19.74223028 19.65501252 19.60516174] Fitting Results: (array([ 19.54224997, 8.54296689, -84.87445756]), 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: [[3.243150211807366, 3.243150211820438], [3.2431502118129742], [3.2431502118279187], [3.243150211825541], [3.2431502118240405]] Formation Energy Fits By Size: [[2.30827795793897, 2.309145745998021], [2.3086499957349793], [2.3096422639080982], [2.30948447493954], [2.3093848304632707]] Relaxation Volume Fits By Size: [[19.591367132022274, 19.552859276275658], [19.574858057448715], [19.530826430977335], [19.537828272931996], [19.542249969080164]] [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" 3.243150211820438 "source-unit" "eV" "source-std-uncert-value" 2.3819025045669416e-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" 5.464352798461917 "source-unit" "angstrom" } "host-b" { "source-value" 5.464352798461917 "source-unit" "angstrom" } "host-c" { "source-value" 5.464352798461917 "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" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.424957136407313 "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" 5.464352798461917 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.464352798461917 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.464352798461917 "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" [ "Si" ] } } { "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" 2.309145745998021 "source-unit" "eV" "source-std-uncert-value" 0.0004970889065161847 } "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" 5.464352798461917 "source-unit" "angstrom" } "host-b" { "source-value" 5.464352798461917 "source-unit" "angstrom" } "host-c" { "source-value" 5.464352798461917 "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" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.424957136407313 "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" 5.464352798461917 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.464352798461917 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.464352798461917 "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" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 19.552859276275658 "source-unit" "angstrom^3" "source-std-uncert-value" 0.024696980724887237 } "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" 5.464352798461917 "source-unit" "angstrom" } "host-b" { "source-value" 5.464352798461917 "source-unit" "angstrom" } "host-c" { "source-value" 5.464352798461917 "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" [ "Si" ] } } ]