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: V bcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.368100389838219] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.84050195 0. 0. ] [ 0. 16.84050195 0. ] [ 0. 0. 16.84050195]] Unrelaxed Cell Vector: [16.840501949191097, 0.0, 16.840501949191097, 0.0, 0.0, 16.840501949191097] Unrelaxed Cell Energy: -5477.411129045647 Energy of Unrelaxed Cell With Vacancy: -5477.411129045647 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:56:40 -5433.591840* 5.0268 FIRE: 1 19:56:40 -5435.264495* 2.3343 FIRE: 2 19:56:40 -5436.779390* 1.7812 FIRE: 3 19:56:40 -5437.995710* 1.2859 FIRE: 4 19:56:40 -5438.998743* 0.8371 FIRE: 5 19:56:40 -5439.815573* 0.8665 FIRE: 6 19:56:41 -5440.332063* 0.7358 FIRE: 7 19:56:41 -5440.487030* 0.6643 FIRE: 8 19:56:41 -5440.549777* 0.5554 FIRE: 9 19:56:41 -5440.627953* 0.3619 FIRE: 10 19:56:41 -5440.682910* 0.3629 FIRE: 11 19:56:41 -5440.715512* 0.5060 FIRE: 12 19:56:41 -5440.734063* 0.4496 FIRE: 13 19:56:41 -5440.737331* 0.4249 FIRE: 14 19:56:42 -5440.743048* 0.3772 FIRE: 15 19:56:42 -5440.749830* 0.3095 FIRE: 16 19:56:42 -5440.756158* 0.2284 FIRE: 17 19:56:42 -5440.760854* 0.1534 FIRE: 18 19:56:42 -5440.763480* 0.0870 FIRE: 19 19:56:42 -5440.764467* 0.1149 FIRE: 20 19:56:42 -5440.764580* 0.1128 FIRE: 21 19:56:43 -5440.764798* 0.1087 FIRE: 22 19:56:43 -5440.765107* 0.1027 FIRE: 23 19:56:43 -5440.765487* 0.0949 FIRE: 24 19:56:43 -5440.765914* 0.0855 FIRE: 25 19:56:43 -5440.766364* 0.0748 FIRE: 26 19:56:44 -5440.766812* 0.0685 FIRE: 27 19:56:44 -5440.767282* 0.0650 FIRE: 28 19:56:44 -5440.767747* 0.0601 FIRE: 29 19:56:44 -5440.768183* 0.0555 FIRE: 30 19:56:44 -5440.768581* 0.0593 FIRE: 31 19:56:45 -5440.768959* 0.0603 FIRE: 32 19:56:45 -5440.769360* 0.0595 FIRE: 33 19:56:45 -5440.769829* 0.0576 FIRE: 34 19:56:46 -5440.770375* 0.0481 FIRE: 35 19:56:46 -5440.770936* 0.0343 FIRE: 36 19:56:46 -5440.771369* 0.0220 FIRE: 37 19:56:47 -5440.771531* 0.0338 FIRE: 38 19:56:47 -5440.771542* 0.0327 FIRE: 39 19:56:47 -5440.771561* 0.0304 FIRE: 40 19:56:47 -5440.771586* 0.0271 FIRE: 41 19:56:47 -5440.771613* 0.0229 FIRE: 42 19:56:47 -5440.771638* 0.0180 FIRE: 43 19:56:48 -5440.771659* 0.0127 FIRE: 44 19:56:48 -5440.771673* 0.0073 FIRE: 45 19:56:48 -5440.771682* 0.0094 FIRE: 46 19:56:49 -5440.771687* 0.0122 FIRE: 47 19:56:49 -5440.771690* 0.0135 FIRE: 48 19:56:49 -5440.771696* 0.0130 FIRE: 49 19:56:49 -5440.771704* 0.0102 FIRE: 50 19:56:50 -5440.771714* 0.0079 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -181.962026 Iterations: 449 Function evaluations: 807 Current VFE: -181.96202585681385 Energy of Supercell: -5477.411129045647 Unrelaxed Cell Volume: 4776.008553416366 Current Relaxed Cell Volume: 4677.331350890361 Current Relaxation Volume: 98.6772025260052 Current Cell: [[ 2.08286893e+01 0.00000000e+00 0.00000000e+00] [-4.11712524e-04 1.49853921e+01 0.00000000e+00] [-1.45109009e-03 -1.65162583e-03 1.49853912e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:01:11 -5637.463510* 31.8095 FIRE: 1 20:01:11 -5653.971417* 15.6481 FIRE: 2 20:01:12 -5664.000355* 10.0203 FIRE: 3 20:01:12 -5670.257512* 7.7413 FIRE: 4 20:01:12 -5674.064096* 4.9808 FIRE: 5 20:01:12 -5676.015928* 5.0524 FIRE: 6 20:01:12 -5676.385660* 5.6453 FIRE: 7 20:01:12 -5677.842203* 3.5572 FIRE: 8 20:01:13 -5679.123060* 1.9944 FIRE: 9 20:01:13 -5679.239014* 2.3168 FIRE: 10 20:01:13 -5679.330926* 2.1342 FIRE: 11 20:01:13 -5679.480824* 1.7892 FIRE: 12 20:01:14 -5679.635951* 1.3200 FIRE: 13 20:01:14 -5679.748534* 0.9786 FIRE: 14 20:01:14 -5679.799750* 1.0010 FIRE: 15 20:01:14 -5679.809889* 1.3126 FIRE: 16 20:01:15 -5679.814731* 1.2881 FIRE: 17 20:01:15 -5679.823957* 1.2399 FIRE: 18 20:01:15 -5679.836713* 1.1692 FIRE: 19 20:01:15 -5679.851853* 1.0783 FIRE: 20 20:01:15 -5679.868094* 0.9699 FIRE: 21 20:01:15 -5679.884190* 0.8476 FIRE: 22 20:01:15 -5679.899114* 0.7157 FIRE: 23 20:01:16 -5679.913477* 0.5652 FIRE: 24 20:01:16 -5679.926528* 0.4918 FIRE: 25 20:01:16 -5679.938283* 0.5481 FIRE: 26 20:01:16 -5679.949821* 0.5828 FIRE: 27 20:01:16 -5679.962876* 0.5842 FIRE: 28 20:01:16 -5679.978763* 0.5430 FIRE: 29 20:01:16 -5679.997070* 0.4535 FIRE: 30 20:01:16 -5680.014812* 0.3356 FIRE: 31 20:01:17 -5680.027183* 0.2464 FIRE: 32 20:01:17 -5680.030948* 0.1909 FIRE: 33 20:01:17 -5680.031362* 0.1790 FIRE: 34 20:01:17 -5680.032112* 0.1561 FIRE: 35 20:01:17 -5680.033059* 0.1236 FIRE: 36 20:01:17 -5680.034036* 0.0837 FIRE: 37 20:01:17 -5680.034883* 0.0654 FIRE: 38 20:01:17 -5680.035495* 0.0707 FIRE: 39 20:01:17 -5680.035854* 0.0782 FIRE: 40 20:01:18 -5680.036059* 0.0827 FIRE: 41 20:01:18 -5680.036235* 0.0928 FIRE: 42 20:01:18 -5680.036542* 0.0933 FIRE: 43 20:01:18 -5680.037082* 0.0778 FIRE: 44 20:01:18 -5680.037810* 0.0615 FIRE: 45 20:01:18 -5680.038500* 0.0810 FIRE: 46 20:01:18 -5680.038865* 0.0807 FIRE: 47 20:01:18 -5680.038881* 0.0877 FIRE: 48 20:01:18 -5680.038925* 0.0828 FIRE: 49 20:01:19 -5680.039002* 0.0733 FIRE: 50 20:01:19 -5680.039095* 0.0598 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -227.498858 Iterations: 344 Function evaluations: 636 Current VFE: -227.49885803769212 Energy of Supercell: -5477.411129045647 Unrelaxed Cell Volume: 4776.008553416366 Current Relaxed Cell Volume: 4657.335016157925 Current Relaxation Volume: 118.67353725844168 Current Cell: [[ 2.10376865e+01 0.00000000e+00 0.00000000e+00] [-5.09244674e-04 1.48788636e+01 0.00000000e+00] [-4.58296269e-04 -2.16234817e-03 1.48788628e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:04:05 -5683.000343* 0.7934 FIRE: 1 20:04:05 -5683.017700* 0.3367 FIRE: 2 20:04:05 -5683.023558* 0.3677 FIRE: 3 20:04:05 -5683.026257* 0.2631 FIRE: 4 20:04:06 -5683.028753* 0.0983 FIRE: 5 20:04:06 -5683.029361* 0.0879 FIRE: 6 20:04:06 -5683.029521* 0.0789 FIRE: 7 20:04:06 -5683.029769* 0.0624 FIRE: 8 20:04:06 -5683.030002* 0.0512 FIRE: 9 20:04:06 -5683.030146* 0.0418 FIRE: 10 20:04:06 -5683.030206* 0.0559 FIRE: 11 20:04:07 -5683.030245* 0.0666 FIRE: 12 20:04:07 -5683.030312* 0.0665 FIRE: 13 20:04:07 -5683.030424* 0.0553 FIRE: 14 20:04:07 -5683.030546* 0.0339 FIRE: 15 20:04:07 -5683.030635* 0.0363 FIRE: 16 20:04:07 -5683.030697* 0.0277 FIRE: 17 20:04:07 -5683.030752* 0.0236 FIRE: 18 20:04:07 -5683.030752* 0.0217 FIRE: 19 20:04:08 -5683.030761* 0.0199 FIRE: 20 20:04:08 -5683.030777* 0.0163 FIRE: 21 20:04:08 -5683.030795* 0.0123 FIRE: 22 20:04:08 -5683.030810* 0.0099 FIRE: 23 20:04:08 -5683.030817* 0.0082 FIRE: 24 20:04:08 -5683.030817* 0.0066 FIRE: 25 20:04:08 -5683.030817* 0.0065 FIRE: 26 20:04:08 -5683.030818* 0.0063 FIRE: 27 20:04:09 -5683.030819* 0.0060 FIRE: 28 20:04:09 -5683.030819* 0.0056 FIRE: 29 20:04:09 -5683.030820* 0.0052 FIRE: 30 20:04:09 -5683.030821* 0.0047 FIRE: 31 20:04:09 -5683.030822* 0.0041 FIRE: 32 20:04:09 -5683.030823* 0.0036 FIRE: 33 20:04:09 -5683.030823* 0.0031 FIRE: 34 20:04:09 -5683.030824* 0.0026 FIRE: 35 20:04:10 -5683.030825* 0.0031 FIRE: 36 20:04:10 -5683.030825* 0.0034 FIRE: 37 20:04:10 -5683.030826* 0.0035 FIRE: 38 20:04:10 -5683.030826* 0.0033 FIRE: 39 20:04:10 -5683.030827* 0.0027 FIRE: 40 20:04:10 -5683.030828* 0.0017 FIRE: 41 20:04:11 -5683.030828* 0.0016 FIRE: 42 20:04:11 -5683.030828* 0.0018 FIRE: 43 20:04:11 -5683.030828* 0.0017 FIRE: 44 20:04:11 -5683.030828* 0.0015 FIRE: 45 20:04:11 -5683.030828* 0.0013 FIRE: 46 20:04:11 -5683.030828* 0.0012 FIRE: 47 20:04:12 -5683.030828* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -227.529849 Iterations: 516 Function evaluations: 898 Current VFE: -227.5298491850872 Energy of Supercell: -5477.411129045647 Unrelaxed Cell Volume: 4776.008553416366 Current Relaxed Cell Volume: 4657.309114117075 Current Relaxation Volume: 118.69943929929104 Current Cell: [[ 2.10402591e+01 0.00000000e+00 0.00000000e+00] [-2.09341554e-06 1.48779121e+01 0.00000000e+00] [-1.70408889e-06 -2.64110382e-05 1.48779122e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:07:27 -5683.031334* 0.0104 FIRE: 1 20:07:28 -5683.031337* 0.0041 FIRE: 2 20:07:28 -5683.031337* 0.0037 FIRE: 3 20:07:28 -5683.031338* 0.0027 FIRE: 4 20:07:28 -5683.031338* 0.0011 FIRE: 5 20:07:28 -5683.031338* 0.0010 FIRE: 6 20:07:28 -5683.031338* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -227.529854 Iterations: 206 Function evaluations: 416 Current VFE: -227.52985397319026 Energy of Supercell: -5477.411129045647 Unrelaxed Cell Volume: 4776.008553416366 Current Relaxed Cell Volume: 4657.309143221466 Current Relaxation Volume: 118.69941019490034 Current Cell: [[ 2.10402822e+01 0.00000000e+00 0.00000000e+00] [-3.26750695e-06 1.48779041e+01 0.00000000e+00] [-1.94344829e-06 -5.36753116e-06 1.48779040e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:08:48 -5683.031339* 0.0011 FIRE: 1 20:08:49 -5683.031339* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -227.529854 Iterations: 126 Function evaluations: 299 Current VFE: -227.52985404952324 Energy of Supercell: -5477.411129045647 Unrelaxed Cell Volume: 4776.008553416366 Current Relaxed Cell Volume: 4657.309180201935 Current Relaxation Volume: 118.69937321443103 Current Cell: [[ 2.10402826e+01 0.00000000e+00 0.00000000e+00] [-3.23917435e-06 1.48779038e+01 0.00000000e+00] [-2.01386665e-06 -5.36421629e-06 1.48779041e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:09:33 -5683.031339* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -227.529854 Iterations: 126 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:10:21 -5683.031339* 0.0010 FIRE: 1 20:10:21 -5683.031339* 0.0010 FIRE: 2 20:10:21 -5683.031339* 0.0004 FIRE: 3 20:10:22 -5683.031339* 0.0007 FIRE: 4 20:10:22 -5683.031339* 0.0006 FIRE: 5 20:10:22 -5683.031339* 0.0005 FIRE: 6 20:10:22 -5683.031339* 0.0003 FIRE: 7 20:10:22 -5683.031339* 0.0002 FIRE: 8 20:10:22 -5683.031339* 0.0003 FIRE: 9 20:10:22 -5683.031339* 0.0004 FIRE: 10 20:10:22 -5683.031339* 0.0004 FIRE: 11 20:10:22 -5683.031339* 0.0003 FIRE: 12 20:10:23 -5683.031339* 0.0001 FIRE: 13 20:10:23 -5683.031339* 0.0003 FIRE: 14 20:10:23 -5683.031339* 0.0003 FIRE: 15 20:10:23 -5683.031339* 0.0003 FIRE: 16 20:10:23 -5683.031339* 0.0001 FIRE: 17 20:10:23 -5683.031339* 0.0002 FIRE: 18 20:10:23 -5683.031339* 0.0002 FIRE: 19 20:10:24 -5683.031339* 0.0001 FIRE: 20 20:10:24 -5683.031339* 0.0001 Optimization terminated successfully. Current function value: -227.529854 Iterations: 171 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -227.5298542215769 Vacancy Formation Energy (unrelaxed): 21.909644516192202 Unrelaxed Cell Volume: 4776.008553416366 Relaxed Cell Volume: 4657.309180201935 Relaxation Volume: 118.69937321443103 Relaxed Cell Vector: [21.04028470870722, -3.101974429993211e-06, 14.87790301700149, -2.076928365559811e-06, -5.439784502652005e-06, 14.877902908904627] Unrelaxed Cell Vector: [16.840501949191097, 0.0, 16.840501949191097, 0.0, 0.0, 16.840501949191097] Relaxed Cell: [[ 2.10402847e+01 0.00000000e+00 0.00000000e+00] [-3.10197443e-06 1.48779030e+01 0.00000000e+00] [-2.07692837e-06 -5.43978450e-06 1.48779029e+01]] Unrelaxed Cell: [[16.84050195 0. 0. ] [ 0. 16.84050195 0. ] [ 0. 0. 16.84050195]] Supercell Size: 6 Unrelaxed Cell: [[20.20860234 0. 0. ] [ 0. 20.20860234 0. ] [ 0. 0. 20.20860234]] Unrelaxed Cell Vector: [20.208602339029316, 0.0, 20.208602339029316, 0.0, 0.0, 20.208602339029316] Unrelaxed Cell Energy: -9464.966430987886 Energy of Unrelaxed Cell With Vacancy: -9464.966430987886 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:11:20 -9421.147142* 5.0268 FIRE: 1 20:11:20 -9422.819827* 2.3343 FIRE: 2 20:11:20 -9424.334523* 1.7816 FIRE: 3 20:11:20 -9425.550330* 1.2897 FIRE: 4 20:11:21 -9426.552209* 0.8110 FIRE: 5 20:11:21 -9427.398386* 0.8779 FIRE: 6 20:11:21 -9428.192608* 0.7310 FIRE: 7 20:11:21 -9428.947415* 0.7479 FIRE: 8 20:11:21 -9429.549201* 0.7887 FIRE: 9 20:11:21 -9429.911416* 0.5677 FIRE: 10 20:11:21 -9430.008830* 0.8994 FIRE: 11 20:11:21 -9430.099988* 0.5801 FIRE: 12 20:11:21 -9430.201894* 0.3041 FIRE: 13 20:11:22 -9430.276786* 0.3581 FIRE: 14 20:11:22 -9430.321904* 0.3705 FIRE: 15 20:11:22 -9430.340686* 0.3177 FIRE: 16 20:11:22 -9430.347147* 0.2973 FIRE: 17 20:11:22 -9430.358016* 0.2587 FIRE: 18 20:11:22 -9430.370235* 0.2055 FIRE: 19 20:11:22 -9430.381160* 0.1432 FIRE: 20 20:11:22 -9430.389386* 0.0992 FIRE: 21 20:11:23 -9430.394472* 0.0851 FIRE: 22 20:11:23 -9430.396284* 0.1135 FIRE: 23 20:11:23 -9430.396415* 0.1114 FIRE: 24 20:11:23 -9430.396668* 0.1073 FIRE: 25 20:11:23 -9430.397024* 0.1014 FIRE: 26 20:11:23 -9430.397457* 0.0938 FIRE: 27 20:11:23 -9430.397943* 0.0851 FIRE: 28 20:11:23 -9430.398455* 0.0754 FIRE: 29 20:11:24 -9430.398976* 0.0654 FIRE: 30 20:11:24 -9430.399548* 0.0544 FIRE: 31 20:11:24 -9430.400168* 0.0445 FIRE: 32 20:11:24 -9430.400839* 0.0423 FIRE: 33 20:11:24 -9430.401568* 0.0363 FIRE: 34 20:11:24 -9430.402357* 0.0336 FIRE: 35 20:11:24 -9430.403179* 0.0297 FIRE: 36 20:11:24 -9430.404004* 0.0238 FIRE: 37 20:11:24 -9430.404822* 0.0259 FIRE: 38 20:11:24 -9430.405647* 0.0238 FIRE: 39 20:11:24 -9430.406431* 0.0222 FIRE: 40 20:11:24 -9430.406995* 0.0179 FIRE: 41 20:11:24 -9430.407172* 0.0142 FIRE: 42 20:11:24 -9430.407186* 0.0125 FIRE: 43 20:11:24 -9430.407211* 0.0115 FIRE: 44 20:11:25 -9430.407241* 0.0107 FIRE: 45 20:11:25 -9430.407270* 0.0099 FIRE: 46 20:11:25 -9430.407295* 0.0092 FIRE: 47 20:11:25 -9430.407318* 0.0088 FIRE: 48 20:11:25 -9430.407341* 0.0088 FIRE: 49 20:11:25 -9430.407368* 0.0087 FIRE: 50 20:11:25 -9430.407401* 0.0090 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -319.83286458423936 Energy of Supercell: -9464.966430987886 Unrelaxed Cell Volume: 8252.942780303489 Current Relaxed Cell Volume: 8090.6733348584685 Current Relaxation Volume: 162.2694454450202 Current Cell: [[ 2.49768673e+01 0.00000000e+00 0.00000000e+00] [ 7.54813482e-04 1.79979635e+01 0.00000000e+00] [-2.65787084e-04 -5.65592362e-03 1.79979621e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:15:10 -9762.889651* 40.5577 FIRE: 1 20:15:10 -9786.929653* 21.4826 FIRE: 2 20:15:10 -9803.657952* 11.9045 FIRE: 3 20:15:10 -9816.030204* 10.7682 FIRE: 4 20:15:10 -9825.470880* 9.4605 FIRE: 5 20:15:10 -9832.591001* 7.6061 FIRE: 6 20:15:10 -9837.634593* 5.2179 FIRE: 7 20:15:10 -9840.730341* 4.3416 FIRE: 8 20:15:11 -9842.049755* 6.3094 FIRE: 9 20:15:11 -9843.979923* 3.3985 FIRE: 10 20:15:11 -9845.616724* 2.0807 FIRE: 11 20:15:11 -9845.802823* 2.3685 FIRE: 12 20:15:11 -9845.931890* 2.0213 FIRE: 13 20:15:11 -9846.143187* 1.6980 FIRE: 14 20:15:11 -9846.364760* 1.2707 FIRE: 15 20:15:11 -9846.533243* 0.8953 FIRE: 16 20:15:11 -9846.625182* 1.1429 FIRE: 17 20:15:11 -9846.664846* 1.5668 FIRE: 18 20:15:11 -9846.693225* 1.6220 FIRE: 19 20:15:12 -9846.742263* 1.3244 FIRE: 20 20:15:12 -9846.820546* 0.9398 FIRE: 21 20:15:12 -9846.914233* 0.7946 FIRE: 22 20:15:12 -9846.987209* 0.4934 FIRE: 23 20:15:12 -9846.991786* 0.6352 FIRE: 24 20:15:12 -9846.996986* 0.5873 FIRE: 25 20:15:12 -9847.006022* 0.4953 FIRE: 26 20:15:13 -9847.016570* 0.3667 FIRE: 27 20:15:13 -9847.026051* 0.2710 FIRE: 28 20:15:13 -9847.032462* 0.1788 FIRE: 29 20:15:13 -9847.035207* 0.1432 FIRE: 30 20:15:13 -9847.035515* 0.2427 FIRE: 31 20:15:13 -9847.035738* 0.2382 FIRE: 32 20:15:13 -9847.036169* 0.2294 FIRE: 33 20:15:13 -9847.036785* 0.2165 FIRE: 34 20:15:13 -9847.037548* 0.1996 FIRE: 35 20:15:13 -9847.038415* 0.1793 FIRE: 36 20:15:14 -9847.039340* 0.1560 FIRE: 37 20:15:14 -9847.040277* 0.1303 FIRE: 38 20:15:14 -9847.041276* 0.1024 FIRE: 39 20:15:14 -9847.042286* 0.0845 FIRE: 40 20:15:14 -9847.043249* 0.0889 FIRE: 41 20:15:14 -9847.044127* 0.0935 FIRE: 42 20:15:14 -9847.044937* 0.0970 FIRE: 43 20:15:14 -9847.045753* 0.1128 FIRE: 44 20:15:14 -9847.046683* 0.1212 FIRE: 45 20:15:15 -9847.047794* 0.1106 FIRE: 46 20:15:15 -9847.049025* 0.0792 FIRE: 47 20:15:15 -9847.050128* 0.0444 FIRE: 48 20:15:15 -9847.050739* 0.0308 FIRE: 49 20:15:15 -9847.050706* 0.0733 FIRE: 50 20:15:15 -9847.050739* 0.0698 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -410.324736 Iterations: 346 Function evaluations: 638 Current VFE: -410.3247364042272 Energy of Supercell: -9464.966430987886 Unrelaxed Cell Volume: 8252.942780303489 Current Relaxed Cell Volume: 8048.371563868347 Current Relaxation Volume: 204.57121643514165 Current Cell: [[ 2.52469140e+01 0.00000000e+00 0.00000000e+00] [ 1.31415224e-03 1.78545894e+01 0.00000000e+00] [-3.87701676e-04 -4.37126744e-04 1.78545886e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:17:02 -9853.381523* 0.8875 FIRE: 1 20:17:02 -9853.404361* 0.3532 FIRE: 2 20:17:03 -9853.412273* 0.4380 FIRE: 3 20:17:03 -9853.415364* 0.3153 FIRE: 4 20:17:03 -9853.418514* 0.1198 FIRE: 5 20:17:03 -9853.419502* 0.0969 FIRE: 6 20:17:03 -9853.419664* 0.0872 FIRE: 7 20:17:03 -9853.419931* 0.0770 FIRE: 8 20:17:03 -9853.420218* 0.0633 FIRE: 9 20:17:03 -9853.420456* 0.0463 FIRE: 10 20:17:03 -9853.420627* 0.0645 FIRE: 11 20:17:03 -9853.420766* 0.0800 FIRE: 12 20:17:03 -9853.420916* 0.0824 FIRE: 13 20:17:03 -9853.421112* 0.0709 FIRE: 14 20:17:03 -9853.421340* 0.0466 FIRE: 15 20:17:03 -9853.421557* 0.0358 FIRE: 16 20:17:03 -9853.421733* 0.0254 FIRE: 17 20:17:03 -9853.421848* 0.0224 FIRE: 18 20:17:03 -9853.421870* 0.0337 FIRE: 19 20:17:03 -9853.421882* 0.0312 FIRE: 20 20:17:03 -9853.421902* 0.0264 FIRE: 21 20:17:03 -9853.421924* 0.0196 FIRE: 22 20:17:04 -9853.421944* 0.0115 FIRE: 23 20:17:04 -9853.421955* 0.0086 FIRE: 24 20:17:04 -9853.421960* 0.0098 FIRE: 25 20:17:04 -9853.421960* 0.0097 FIRE: 26 20:17:04 -9853.421961* 0.0093 FIRE: 27 20:17:04 -9853.421962* 0.0088 FIRE: 28 20:17:04 -9853.421963* 0.0082 FIRE: 29 20:17:04 -9853.421964* 0.0075 FIRE: 30 20:17:04 -9853.421966* 0.0067 FIRE: 31 20:17:04 -9853.421967* 0.0058 FIRE: 32 20:17:04 -9853.421969* 0.0048 FIRE: 33 20:17:04 -9853.421971* 0.0037 FIRE: 34 20:17:04 -9853.421972* 0.0035 FIRE: 35 20:17:04 -9853.421974* 0.0033 FIRE: 36 20:17:04 -9853.421976* 0.0031 FIRE: 37 20:17:04 -9853.421979* 0.0027 FIRE: 38 20:17:04 -9853.421982* 0.0025 FIRE: 39 20:17:04 -9853.421984* 0.0020 FIRE: 40 20:17:05 -9853.421987* 0.0019 FIRE: 41 20:17:05 -9853.421989* 0.0021 FIRE: 42 20:17:05 -9853.421990* 0.0025 FIRE: 43 20:17:05 -9853.421990* 0.0026 FIRE: 44 20:17:05 -9853.421990* 0.0025 FIRE: 45 20:17:05 -9853.421991* 0.0022 FIRE: 46 20:17:05 -9853.421991* 0.0019 FIRE: 47 20:17:05 -9853.421991* 0.0015 FIRE: 48 20:17:05 -9853.421991* 0.0012 FIRE: 49 20:17:05 -9853.421991* 0.0011 FIRE: 50 20:17:05 -9853.421991* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -410.365633 Iterations: 311 Function evaluations: 589 Current VFE: -410.36563295274027 Energy of Supercell: -9464.966430987886 Unrelaxed Cell Volume: 8252.942780303489 Current Relaxed Cell Volume: 8048.336051465017 Current Relaxation Volume: 204.606728838472 Current Cell: [[ 2.52490024e+01 0.00000000e+00 0.00000000e+00] [ 3.91171191e-05 1.78538106e+01 0.00000000e+00] [-1.88894682e-04 -7.48527861e-04 1.78538119e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:18:17 -9853.422419* 0.0060 FIRE: 1 20:18:17 -9853.422421* 0.0032 FIRE: 2 20:18:17 -9853.422422* 0.0027 FIRE: 3 20:18:17 -9853.422422* 0.0020 FIRE: 4 20:18:17 -9853.422422* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -410.365660 Iterations: 387 Function evaluations: 681 Current VFE: -410.36566028780544 Energy of Supercell: -9464.966430987886 Unrelaxed Cell Volume: 8252.942780303489 Current Relaxed Cell Volume: 8048.3369237152465 Current Relaxation Volume: 204.6058565882422 Current Cell: [[ 2.52490166e+01 0.00000000e+00 0.00000000e+00] [ 3.22693504e-08 1.78538076e+01 0.00000000e+00] [-5.56685035e-07 -6.01044827e-06 1.78538068e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:19:33 -9853.422447* 0.0022 FIRE: 1 20:19:33 -9853.422447* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -410.365661 Iterations: 120 Function evaluations: 290 Current VFE: -410.3656605302567 Energy of Supercell: -9464.966430987886 Unrelaxed Cell Volume: 8252.942780303489 Current Relaxed Cell Volume: 8048.336549668784 Current Relaxation Volume: 204.60623063470484 Current Cell: [[ 2.52490161e+01 0.00000000e+00 0.00000000e+00] [ 3.25467013e-08 1.78538067e+01 0.00000000e+00] [-5.71652167e-07 -5.97023634e-06 1.78538072e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:20:03 -9853.422447* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -410.365661 Iterations: 110 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:20:22 -9853.422447* 0.0009 FIRE: 1 20:20:22 -9853.422447* 0.0012 FIRE: 2 20:20:22 -9853.422447* 0.0008 FIRE: 3 20:20:22 -9853.422447* 0.0006 FIRE: 4 20:20:22 -9853.422447* 0.0006 FIRE: 5 20:20:22 -9853.422447* 0.0005 FIRE: 6 20:20:22 -9853.422447* 0.0004 FIRE: 7 20:20:22 -9853.422447* 0.0004 FIRE: 8 20:20:22 -9853.422447* 0.0005 FIRE: 9 20:20:22 -9853.422447* 0.0005 FIRE: 10 20:20:22 -9853.422447* 0.0004 FIRE: 11 20:20:22 -9853.422447* 0.0003 FIRE: 12 20:20:22 -9853.422447* 0.0002 FIRE: 13 20:20:22 -9853.422447* 0.0002 FIRE: 14 20:20:22 -9853.422447* 0.0002 FIRE: 15 20:20:22 -9853.422447* 0.0001 FIRE: 16 20:20:22 -9853.422447* 0.0001 FIRE: 17 20:20:22 -9853.422447* 0.0002 FIRE: 18 20:20:22 -9853.422447* 0.0002 FIRE: 19 20:20:22 -9853.422447* 0.0001 FIRE: 20 20:20:22 -9853.422447* 0.0001 Optimization terminated successfully. Current function value: -410.365661 Iterations: 161 Function evaluations: 391 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -410.36566090569613 Vacancy Formation Energy (unrelaxed): 21.909644516063054 Unrelaxed Cell Volume: 8252.942780303489 Relaxed Cell Volume: 8048.336549668784 Relaxation Volume: 204.60623063470484 Relaxed Cell Vector: [25.24901884059586, 3.342651657500123e-08, 17.853806066825804, -5.733633581676627e-07, -5.911622454035589e-06, 17.853806332256013] Unrelaxed Cell Vector: [20.208602339029316, 0.0, 20.208602339029316, 0.0, 0.0, 20.208602339029316] Relaxed Cell: [[ 2.52490188e+01 0.00000000e+00 0.00000000e+00] [ 3.34265166e-08 1.78538061e+01 0.00000000e+00] [-5.73363358e-07 -5.91162245e-06 1.78538063e+01]] Unrelaxed Cell: [[20.20860234 0. 0. ] [ 0. 20.20860234 0. ] [ 0. 0. 20.20860234]] Supercell Size: 7 Unrelaxed Cell: [[23.57670273 0. 0. ] [ 0. 23.57670273 0. ] [ 0. 0. 23.57670273]] Unrelaxed Cell Vector: [23.576702728867534, 0.0, 23.576702728867534, 0.0, 0.0, 23.576702728867534] Unrelaxed Cell Energy: -15030.016138093184 Energy of Unrelaxed Cell With Vacancy: -15030.016138093184 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:20:44 -14986.196849* 5.0268 FIRE: 1 20:20:44 -14987.869534* 2.3343 FIRE: 2 20:20:44 -14989.384212* 1.7816 FIRE: 3 20:20:44 -14990.599880* 1.2899 FIRE: 4 20:20:44 -14991.601439* 0.8130 FIRE: 5 20:20:45 -14992.447232* 0.8795 FIRE: 6 20:20:45 -14993.246099* 0.7248 FIRE: 7 20:20:45 -14994.106884* 0.7461 FIRE: 8 20:20:45 -14995.074883* 0.7931 FIRE: 9 20:20:45 -14996.006066* 0.8022 FIRE: 10 20:20:45 -14996.774686* 0.8060 FIRE: 11 20:20:45 -14997.411533* 0.6291 FIRE: 12 20:20:45 -14997.990132* 0.7206 FIRE: 13 20:20:45 -14998.561654* 0.4827 FIRE: 14 20:20:45 -14999.082920* 0.3304 FIRE: 15 20:20:45 -14999.470382* 0.2688 FIRE: 16 20:20:45 -14999.656880* 0.3196 FIRE: 17 20:20:45 -14999.651852* 0.3485 FIRE: 18 20:20:45 -14999.722098* 0.2965 FIRE: 19 20:20:45 -14999.752358* 0.1769 FIRE: 20 20:20:45 -14999.757235* 0.2118 FIRE: 21 20:20:45 -14999.766012* 0.1559 FIRE: 22 20:20:45 -14999.776502* 0.1334 FIRE: 23 20:20:45 -14999.782315* 0.1565 FIRE: 24 20:20:45 -14999.785363* 0.2310 FIRE: 25 20:20:45 -14999.791858* 0.2158 FIRE: 26 20:20:45 -14999.803376* 0.1722 FIRE: 27 20:20:45 -14999.816032* 0.1401 FIRE: 28 20:20:45 -14999.826953* 0.1008 FIRE: 29 20:20:45 -14999.837531* 0.1097 FIRE: 30 20:20:45 -14999.852054* 0.1113 FIRE: 31 20:20:45 -14999.867610* 0.1621 FIRE: 32 20:20:45 -14999.881557* 0.1246 FIRE: 33 20:20:45 -14999.896337* 0.0796 FIRE: 34 20:20:45 -14999.908683* 0.1163 FIRE: 35 20:20:45 -14999.918286* 0.1375 FIRE: 36 20:20:45 -14999.924481* 0.0780 FIRE: 37 20:20:45 -14999.925575* 0.0551 FIRE: 38 20:20:45 -14999.926485* 0.0262 FIRE: 39 20:20:46 -14999.926551* 0.0572 FIRE: 40 20:20:46 -14999.926664* 0.0511 FIRE: 41 20:20:46 -14999.926859* 0.0396 FIRE: 42 20:20:46 -14999.927083* 0.0281 FIRE: 43 20:20:46 -14999.927290* 0.0260 FIRE: 44 20:20:46 -14999.927456* 0.0317 FIRE: 45 20:20:46 -14999.927599* 0.0358 FIRE: 46 20:20:46 -14999.927759* 0.0375 FIRE: 47 20:20:46 -14999.927995* 0.0365 FIRE: 48 20:20:46 -14999.928332* 0.0326 FIRE: 49 20:20:46 -14999.928755* 0.0260 FIRE: 50 20:20:46 -14999.929203* 0.0190 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -443.282193 Iterations: 414 Function evaluations: 742 Current VFE: -443.28219252927556 Energy of Supercell: -15030.016138093184 Unrelaxed Cell Volume: 13105.367470574522 Current Relaxed Cell Volume: 12890.61822663793 Current Relaxation Volume: 214.7492439365924 Current Cell: [[2.89664851e+01 0.00000000e+00 0.00000000e+00] [2.49670541e-04 2.10954588e+01 0.00000000e+00] [1.99727758e-04 3.04447296e-04 2.10954587e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:21:48 -15451.388686* 49.1492 FIRE: 1 20:21:48 -15488.584576* 28.9075 FIRE: 2 20:21:48 -15518.123999* 16.8637 FIRE: 3 20:21:48 -15542.592126* 15.0813 FIRE: 4 20:21:48 -15563.340392* 14.2727 FIRE: 5 20:21:48 -15581.071965* 13.1718 FIRE: 6 20:21:48 -15596.156631* 11.7690 FIRE: 7 20:21:48 -15608.807987* 10.0965 FIRE: 8 20:21:48 -15619.204126* 8.1920 FIRE: 9 20:21:48 -15627.501630* 6.1124 FIRE: 10 20:21:48 -15633.858577* 4.0575 FIRE: 11 20:21:48 -15638.441371* 4.8674 FIRE: 12 20:21:48 -15641.421630* 5.5630 FIRE: 13 20:21:48 -15642.980249* 5.3360 FIRE: 14 20:21:48 -15643.315588* 4.4749 FIRE: 15 20:21:48 -15647.234899* 2.0201 FIRE: 16 20:21:48 -15647.990206* 2.5242 FIRE: 17 20:21:48 -15648.404488* 1.5601 FIRE: 18 20:21:48 -15648.729441* 1.3234 FIRE: 19 20:21:48 -15648.787950* 2.0015 FIRE: 20 20:21:48 -15648.834520* 1.7934 FIRE: 21 20:21:48 -15648.908981* 1.4095 FIRE: 22 20:21:48 -15648.983609* 0.9102 FIRE: 23 20:21:48 -15649.036626* 0.5822 FIRE: 24 20:21:49 -15649.065903* 0.8236 FIRE: 25 20:21:49 -15649.088348* 1.0291 FIRE: 26 20:21:49 -15649.121906* 1.0973 FIRE: 27 20:21:49 -15649.178535* 0.9909 FIRE: 28 20:21:49 -15649.250878* 0.6861 FIRE: 29 20:21:49 -15649.314376* 0.3989 FIRE: 30 20:21:49 -15649.350837* 0.7466 FIRE: 31 20:21:49 -15649.375456* 0.7504 FIRE: 32 20:21:49 -15649.404678* 0.4825 FIRE: 33 20:21:49 -15649.418234* 0.3222 FIRE: 34 20:21:49 -15649.421032* 0.2836 FIRE: 35 20:21:49 -15649.425537* 0.2193 FIRE: 36 20:21:49 -15649.430098* 0.1401 FIRE: 37 20:21:49 -15649.433322* 0.1332 FIRE: 38 20:21:49 -15649.434867* 0.1741 FIRE: 39 20:21:49 -15649.435543* 0.1912 FIRE: 40 20:21:49 -15649.436377* 0.1829 FIRE: 41 20:21:49 -15649.438010* 0.1481 FIRE: 42 20:21:49 -15649.440277* 0.0941 FIRE: 43 20:21:49 -15649.442356* 0.0833 FIRE: 44 20:21:49 -15649.443593* 0.0846 FIRE: 45 20:21:49 -15649.444180* 0.0942 FIRE: 46 20:21:49 -15649.444397* 0.0840 FIRE: 47 20:21:49 -15649.444768* 0.0695 FIRE: 48 20:21:49 -15649.445190* 0.0521 FIRE: 49 20:21:49 -15649.445552* 0.0356 FIRE: 50 20:21:49 -15649.445783* 0.0251 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -665.435132 Iterations: 196 Function evaluations: 423 Current VFE: -665.4351319567722 Energy of Supercell: -15030.016138093184 Unrelaxed Cell Volume: 13105.367470574522 Current Relaxed Cell Volume: 12780.930561177322 Current Relaxation Volume: 324.4369093972 Current Cell: [[2.94551612e+01 0.00000000e+00 0.00000000e+00] [2.40418606e-04 2.08305406e+01 0.00000000e+00] [2.03964832e-04 3.15426263e-04 2.08305401e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:22:24 -15673.541626* 1.2783 FIRE: 1 20:22:24 -15673.592542* 0.5374 FIRE: 2 20:22:24 -15673.610905* 0.6166 FIRE: 3 20:22:24 -15673.618334* 0.4496 FIRE: 4 20:22:24 -15673.625609* 0.1832 FIRE: 5 20:22:25 -15673.627862* 0.1523 FIRE: 6 20:22:25 -15673.628316* 0.1372 FIRE: 7 20:22:25 -15673.629056* 0.1099 FIRE: 8 20:22:25 -15673.629834* 0.0917 FIRE: 9 20:22:25 -15673.630465* 0.0740 FIRE: 10 20:22:25 -15673.630929* 0.0980 FIRE: 11 20:22:25 -15673.631350* 0.1152 FIRE: 12 20:22:25 -15673.631845* 0.1149 FIRE: 13 20:22:25 -15673.632506* 0.0965 FIRE: 14 20:22:25 -15673.633266* 0.0619 FIRE: 15 20:22:25 -15673.634012* 0.0627 FIRE: 16 20:22:25 -15673.634709* 0.0489 FIRE: 17 20:22:25 -15673.635327* 0.0378 FIRE: 18 20:22:25 -15673.635702* 0.0503 FIRE: 19 20:22:25 -15673.635865* 0.0488 FIRE: 20 20:22:25 -15673.635914* 0.0430 FIRE: 21 20:22:25 -15673.635990* 0.0322 FIRE: 22 20:22:25 -15673.636060* 0.0186 FIRE: 23 20:22:25 -15673.636102* 0.0207 FIRE: 24 20:22:25 -15673.636113* 0.0249 FIRE: 25 20:22:25 -15673.636115* 0.0241 FIRE: 26 20:22:25 -15673.636120* 0.0227 FIRE: 27 20:22:25 -15673.636125* 0.0205 FIRE: 28 20:22:25 -15673.636132* 0.0178 FIRE: 29 20:22:25 -15673.636139* 0.0146 FIRE: 30 20:22:25 -15673.636146* 0.0111 FIRE: 31 20:22:25 -15673.636151* 0.0075 FIRE: 32 20:22:25 -15673.636157* 0.0057 FIRE: 33 20:22:25 -15673.636162* 0.0058 FIRE: 34 20:22:25 -15673.636168* 0.0073 FIRE: 35 20:22:25 -15673.636175* 0.0083 FIRE: 36 20:22:25 -15673.636184* 0.0082 FIRE: 37 20:22:25 -15673.636196* 0.0067 FIRE: 38 20:22:25 -15673.636209* 0.0041 FIRE: 39 20:22:25 -15673.636221* 0.0042 FIRE: 40 20:22:25 -15673.636231* 0.0050 FIRE: 41 20:22:26 -15673.636240* 0.0059 FIRE: 42 20:22:26 -15673.636250* 0.0040 FIRE: 43 20:22:26 -15673.636257* 0.0031 FIRE: 44 20:22:26 -15673.636258* 0.0070 FIRE: 45 20:22:26 -15673.636258* 0.0064 FIRE: 46 20:22:26 -15673.636259* 0.0053 FIRE: 47 20:22:26 -15673.636260* 0.0037 FIRE: 48 20:22:26 -15673.636261* 0.0021 FIRE: 49 20:22:26 -15673.636261* 0.0021 FIRE: 50 20:22:26 -15673.636261* 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -665.530171 Iterations: 394 Function evaluations: 724 Current VFE: -665.5301713357476 Energy of Supercell: -15030.016138093184 Unrelaxed Cell Volume: 13105.367470574522 Current Relaxed Cell Volume: 12780.873114230528 Current Relaxation Volume: 324.4943563439938 Current Cell: [[ 2.94575301e+01 0.00000000e+00 0.00000000e+00] [-1.76532918e-06 2.08296556e+01 0.00000000e+00] [-1.55741144e-05 3.82148236e-05 2.08296562e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:23:23 -15673.636665* 0.0060 FIRE: 1 20:23:23 -15673.636667* 0.0046 FIRE: 2 20:23:23 -15673.636668* 0.0030 FIRE: 3 20:23:23 -15673.636669* 0.0025 FIRE: 4 20:23:23 -15673.636669* 0.0024 FIRE: 5 20:23:23 -15673.636669* 0.0021 FIRE: 6 20:23:23 -15673.636670* 0.0021 FIRE: 7 20:23:23 -15673.636670* 0.0021 FIRE: 8 20:23:23 -15673.636670* 0.0021 FIRE: 9 20:23:23 -15673.636670* 0.0022 FIRE: 10 20:23:23 -15673.636671* 0.0020 FIRE: 11 20:23:23 -15673.636671* 0.0016 FIRE: 12 20:23:23 -15673.636671* 0.0008 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: -665.530178 Iterations: 202 Function evaluations: 403 Current VFE: -665.5301778400517 Energy of Supercell: -15030.016138093184 Unrelaxed Cell Volume: 13105.367470574522 Current Relaxed Cell Volume: 12780.873081304344 Current Relaxation Volume: 324.49438927017763 Current Cell: [[ 2.94575432e+01 0.00000000e+00 0.00000000e+00] [-4.41272959e-06 2.08296507e+01 0.00000000e+00] [-1.17989096e-06 -5.70280320e-07 2.08296519e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:23:53 -15673.636671* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -665.530178 Iterations: 132 Function evaluations: 306 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:24:16 -15673.636671* 0.0008 FIRE: 1 20:24:16 -15673.636672* 0.0008 FIRE: 2 20:24:16 -15673.636672* 0.0004 FIRE: 3 20:24:16 -15673.636672* 0.0002 FIRE: 4 20:24:16 -15673.636673* 0.0002 FIRE: 5 20:24:16 -15673.636673* 0.0002 FIRE: 6 20:24:16 -15673.636673* 0.0002 FIRE: 7 20:24:16 -15673.636673* 0.0002 FIRE: 8 20:24:16 -15673.636673* 0.0001 FIRE: 9 20:24:16 -15673.636673* 0.0001 FIRE: 10 20:24:16 -15673.636673* 0.0001 FIRE: 11 20:24:16 -15673.636673* 0.0001 FIRE: 12 20:24:16 -15673.636673* 0.0001 FIRE: 13 20:24:16 -15673.636673* 0.0001 FIRE: 14 20:24:16 -15673.636673* 0.0001 FIRE: 15 20:24:16 -15673.636673* 0.0000 FIRE: 16 20:24:16 -15673.636673* 0.0000 FIRE: 17 20:24:16 -15673.636673* 0.0000 FIRE: 18 20:24:16 -15673.636673* 0.0000 FIRE: 19 20:24:16 -15673.636673* 0.0000 FIRE: 20 20:24:16 -15673.636673* 0.0000 Optimization terminated successfully. Current function value: -665.530179 Iterations: 175 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -665.5301789804107 Vacancy Formation Energy (unrelaxed): 21.909644516150365 Unrelaxed Cell Volume: 13105.367470574522 Relaxed Cell Volume: 12780.873081304344 Relaxation Volume: 324.49438927017763 Relaxed Cell Vector: [29.45754758642185, -4.274753626134377e-06, 20.829650015874243, -1.2148226477449486e-06, -5.834441302801735e-07, 20.829649340548215] Unrelaxed Cell Vector: [23.576702728867534, 0.0, 23.576702728867534, 0.0, 0.0, 23.576702728867534] Relaxed Cell: [[ 2.94575476e+01 0.00000000e+00 0.00000000e+00] [-4.27475363e-06 2.08296500e+01 0.00000000e+00] [-1.21482265e-06 -5.83444130e-07 2.08296493e+01]] Unrelaxed Cell: [[23.57670273 0. 0. ] [ 0. 23.57670273 0. ] [ 0. 0. 23.57670273]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [21.909644516192202, 21.909644516063054, 21.909644516150365] Formation Energy By Size: [-227.5298542215769, -410.36566090569613, -665.5301789804107] Relaxation Volume By Size: [118.69937321443103, 204.60623063470484, 324.49438927017763] [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: [21.90964452 21.90964452] Fitting Results: (array([2.19096445e+01, 3.83175992e-08]), 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: [-227.52985422 -410.36566091] Fitting Results: (array([ -661.51374701, 54247.98659858]), 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: [118.69937321 204.60623063] Fitting Results: (array([ 322.61015566, -25488.84780602]), 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: [21.90964452 21.90964452] Fitting Results: (array([ 2.19096445e+01, -5.09353329e-08]), 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: [-410.36566091 -665.53017898] Fitting Results: (array([ -1099.51077665, 148855.34500094]), 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: [204.60623063 324.49438927] Fitting Results: (array([ 528.39865908, -69939.16454319]), 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: [21.90964452 21.90964452 21.90964452] Fitting Results: (array([2.19096445e+01, 1.24124314e-08]), array([6.62277303e-21]), 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: [-227.52985422 -410.36566091 -665.53017898] Fitting Results: (array([ -857.86675185, 81709.09618118]), array([7440.91897018]), 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: [118.69937321 204.60623063 324.49438927] Fitting Results: (array([ 414.86464205, -38391.17421607]), array([1642.57974165]), 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: [21.90964452 21.90964452 21.90964452] Fitting Results: (array([ 2.19096445e+01, -5.29633072e-07, 2.31074750e-06]), 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: [-227.52985422 -410.36566091 -665.53017898] Fitting Results: (array([-1.55870121e+03, 6.56260775e+05, -2.44932178e+06]), 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: [118.69937321 204.60623063 324.49438927] Fitting Results: (array([ 7.44144671e+02, -3.08338507e+05, 1.15078923e+06]), 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: [21.90964452 21.90964452 21.90964452] Fitting Results: (array([ 2.19096445e+01, -2.69303990e-07, 5.41698460e-06]), 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: [-227.52985422 -410.36566091 -665.53017898] Fitting Results: (array([-1.43270081e+03, 3.80319899e+05, -5.74183823e+06]), 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: [118.69937321 204.60623063 324.49438927] Fitting Results: (array([ 6.84944649e+02, -1.78690459e+05, 2.69774500e+06]), 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: [21.90964452 21.90964452 21.90964452] Fitting Results: (array([ 2.19096445e+01, -1.83382221e-07, 1.75541257e-05]), 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: [-227.52985422 -410.36566091 -665.53017898] Fitting Results: (array([-1.35065586e+03, 2.89245448e+05, -1.86068371e+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: [118.69937321 204.60623063 324.49438927] Fitting Results: (array([ 6.46396654e+02, -1.35900044e+05, 8.74223546e+06]), 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: [[21.90964451588566, 21.909644516298865], [21.909644516070898], [21.909644516732076], [21.909644516613202], [21.909644516535806]] Formation Energy Fits By Size: [[-661.5137470102553, -1099.5107766507913], [-857.8667518505137], [-1558.7012109513526], [-1432.7008109020092], [-1350.65586245385]] Relaxation Volume Fits By Size: [[322.6101556625534, 528.3986590753912], [414.864642045378], [744.1446707178818], [684.9446487979764], [646.396654151559]] [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" 21.909644516298865 "source-unit" "eV" "source-std-uncert-value" 1.140359100167752e-06 } "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" [ "bcc" ] } "host-a" { "source-value" 3.368100389838219 "source-unit" "angstrom" } "host-b" { "source-value" 3.368100389838219 "source-unit" "angstrom" } "host-c" { "source-value" 3.368100389838219 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 21.909644516171404 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.368100389838219 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.368100389838219 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.368100389838219 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "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" -1099.5107766507913 "source-unit" "eV" "source-std-uncert-value" 459.19043430056126 } "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" [ "bcc" ] } "host-a" { "source-value" 3.368100389838219 "source-unit" "angstrom" } "host-b" { "source-value" 3.368100389838219 "source-unit" "angstrom" } "host-c" { "source-value" 3.368100389838219 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 21.909644516171404 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.368100389838219 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.368100389838219 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.368100389838219 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 528.3986590753912 "source-unit" "angstrom^3" "source-std-uncert-value" 215.7460116425034 } "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" [ "bcc" ] } "host-a" { "source-value" 3.368100389838219 "source-unit" "angstrom" } "host-b" { "source-value" 3.368100389838219 "source-unit" "angstrom" } "host-c" { "source-value" 3.368100389838219 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } } ]