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 Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 [2.999911978840828] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.99955989 0. 0. ] [ 0. 14.99955989 0. ] [ 0. 0. 14.99955989]] Unrelaxed Cell Vector: [14.99955989420414, 0.0, 14.99955989420414, 0.0, 0.0, 14.99955989420414] Unrelaxed Cell Energy: -1325.000024605506 Energy of Unrelaxed Cell With Vacancy: -1325.000024605506 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:56:22 -1317.281892* 0.1354 FIRE: 1 19:56:22 -1317.285266* 0.1269 FIRE: 2 19:56:22 -1317.291311* 0.1106 FIRE: 3 19:56:22 -1317.298809* 0.0902 FIRE: 4 19:56:22 -1317.306346* 0.0772 FIRE: 5 19:56:22 -1317.312676* 0.0613 FIRE: 6 19:56:22 -1317.317020* 0.0426 FIRE: 7 19:56:22 -1317.319228* 0.0220 FIRE: 8 19:56:22 -1317.319647* 0.0376 FIRE: 9 19:56:22 -1317.319731* 0.0367 FIRE: 10 19:56:22 -1317.319891* 0.0349 FIRE: 11 19:56:22 -1317.320113* 0.0322 FIRE: 12 19:56:22 -1317.320376* 0.0288 FIRE: 13 19:56:22 -1317.320657* 0.0247 FIRE: 14 19:56:22 -1317.320931* 0.0200 FIRE: 15 19:56:22 -1317.321176* 0.0150 FIRE: 16 19:56:23 -1317.321392* 0.0093 FIRE: 17 19:56:23 -1317.321544* 0.0069 FIRE: 18 19:56:23 -1317.321607* 0.0042 FIRE: 19 19:56:23 -1317.321583* 0.0101 FIRE: 20 19:56:23 -1317.321586* 0.0099 FIRE: 21 19:56:23 -1317.321594* 0.0097 FIRE: 22 19:56:24 -1317.321604* 0.0092 FIRE: 23 19:56:24 -1317.321617* 0.0087 FIRE: 24 19:56:24 -1317.321631* 0.0080 FIRE: 25 19:56:24 -1317.321647* 0.0073 FIRE: 26 19:56:24 -1317.321662* 0.0064 FIRE: 27 19:56:24 -1317.321678* 0.0053 FIRE: 28 19:56:24 -1317.321692* 0.0041 FIRE: 29 19:56:25 -1317.321704* 0.0026 FIRE: 30 19:56:25 -1317.321711* 0.0009 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.375026 Iterations: 360 Function evaluations: 650 Current VFE: 2.3750258161171587 Energy of Supercell: -1325.000024605506 Unrelaxed Cell Volume: 3374.7029373039 Current Relaxed Cell Volume: 3369.9543851637814 Current Relaxation Volume: 4.748552140118591 Current Cell: [[1.49925207e+01 0.00000000e+00 0.00000000e+00] [3.90105455e-05 1.49925215e+01 0.00000000e+00] [3.01678515e-05 4.28864146e-05 1.49925216e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:00:30 -1317.324999* 0.0046 FIRE: 1 20:00:30 -1317.325001* 0.0044 FIRE: 2 20:00:30 -1317.325006* 0.0039 FIRE: 3 20:00:31 -1317.325012* 0.0032 FIRE: 4 20:00:31 -1317.325018* 0.0024 FIRE: 5 20:00:31 -1317.325023* 0.0015 FIRE: 6 20:00:31 -1317.325026* 0.0011 FIRE: 7 20:00:32 -1317.325028* 0.0011 FIRE: 8 20:00:32 -1317.325029* 0.0012 FIRE: 9 20:00:32 -1317.325029* 0.0013 FIRE: 10 20:00:33 -1317.325029* 0.0012 FIRE: 11 20:00:33 -1317.325030* 0.0012 FIRE: 12 20:00:34 -1317.325030* 0.0011 FIRE: 13 20:00:34 -1317.325030* 0.0010 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.374994 Iterations: 154 Function evaluations: 348 Current VFE: 2.374994148844735 Energy of Supercell: -1325.000024605506 Unrelaxed Cell Volume: 3374.7029373039 Current Relaxed Cell Volume: 3369.9208132496765 Current Relaxation Volume: 4.782124054223459 Current Cell: [[1.49924715e+01 0.00000000e+00 0.00000000e+00] [3.95047648e-05 1.49924717e+01 0.00000000e+00] [3.08626237e-05 4.21482398e-05 1.49924714e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:01:56 -1317.325030* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.374994 Iterations: 259 Function evaluations: 489 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:03:54 -1317.325030* 0.0010 FIRE: 1 20:03:54 -1317.325031* 0.0009 FIRE: 2 20:03:54 -1317.325031* 0.0008 FIRE: 3 20:03:54 -1317.325031* 0.0006 FIRE: 4 20:03:55 -1317.325031* 0.0004 FIRE: 5 20:03:55 -1317.325031* 0.0002 FIRE: 6 20:03:55 -1317.325031* 0.0002 FIRE: 7 20:03:55 -1317.325031* 0.0002 FIRE: 8 20:03:56 -1317.325031* 0.0001 FIRE: 9 20:03:56 -1317.325031* 0.0001 FIRE: 10 20:03:56 -1317.325031* 0.0001 FIRE: 11 20:03:57 -1317.325031* 0.0001 FIRE: 12 20:03:57 -1317.325031* 0.0001 FIRE: 13 20:03:57 -1317.325031* 0.0001 FIRE: 14 20:03:57 -1317.325031* 0.0001 FIRE: 15 20:03:57 -1317.325031* 0.0000 FIRE: 16 20:03:58 -1317.325031* 0.0001 FIRE: 17 20:03:58 -1317.325031* 0.0001 FIRE: 18 20:03:58 -1317.325031* 0.0001 FIRE: 19 20:03:58 -1317.325031* 0.0001 FIRE: 20 20:03:59 -1317.325031* 0.0001 Optimization terminated successfully. Current function value: 2.374993 Iterations: 460 Function evaluations: 851 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.37499301596813 Vacancy Formation Energy (unrelaxed): 2.4181325687893604 Unrelaxed Cell Volume: 3374.7029373039 Relaxed Cell Volume: 3369.9208132496765 Relaxation Volume: 4.782124054223459 Relaxed Cell Vector: [14.992478516473588, -4.9078617580794265e-08, 14.992478943215712, 1.8129921807755138e-08, 3.9344999928581185e-08, 14.992478604460944] Unrelaxed Cell Vector: [14.99955989420414, 0.0, 14.99955989420414, 0.0, 0.0, 14.99955989420414] Relaxed Cell: [[ 1.49924785e+01 0.00000000e+00 0.00000000e+00] [-4.90786176e-08 1.49924789e+01 0.00000000e+00] [ 1.81299218e-08 3.93449999e-08 1.49924786e+01]] Unrelaxed Cell: [[14.99955989 0. 0. ] [ 0. 14.99955989 0. ] [ 0. 0. 14.99955989]] Supercell Size: 6 Unrelaxed Cell: [[17.99947187 0. 0. ] [ 0. 17.99947187 0. ] [ 0. 0. 17.99947187]] Unrelaxed Cell Vector: [17.999471873044968, 0.0, 17.999471873044968, 0.0, 0.0, 17.999471873044968] Unrelaxed Cell Energy: -2289.600042518289 Energy of Unrelaxed Cell With Vacancy: -2289.600042518289 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:06:53 -2281.881910* 0.1354 FIRE: 1 20:06:53 -2281.885284* 0.1269 FIRE: 2 20:06:53 -2281.891329* 0.1106 FIRE: 3 20:06:53 -2281.898828* 0.0902 FIRE: 4 20:06:53 -2281.906370* 0.0772 FIRE: 5 20:06:54 -2281.912718* 0.0613 FIRE: 6 20:06:54 -2281.917110* 0.0427 FIRE: 7 20:06:54 -2281.919429* 0.0222 FIRE: 8 20:06:54 -2281.920074* 0.0374 FIRE: 9 20:06:54 -2281.920167* 0.0365 FIRE: 10 20:06:55 -2281.920346* 0.0346 FIRE: 11 20:06:55 -2281.920595* 0.0319 FIRE: 12 20:06:55 -2281.920891* 0.0284 FIRE: 13 20:06:55 -2281.921210* 0.0243 FIRE: 14 20:06:56 -2281.921525* 0.0195 FIRE: 15 20:06:56 -2281.921812* 0.0143 FIRE: 16 20:06:56 -2281.922073* 0.0099 FIRE: 17 20:06:56 -2281.922273* 0.0076 FIRE: 18 20:06:57 -2281.922386* 0.0051 FIRE: 19 20:06:57 -2281.922412* 0.0110 FIRE: 20 20:06:57 -2281.922417* 0.0109 FIRE: 21 20:06:57 -2281.922426* 0.0106 FIRE: 22 20:06:58 -2281.922440* 0.0101 FIRE: 23 20:06:58 -2281.922457* 0.0096 FIRE: 24 20:06:58 -2281.922477* 0.0089 FIRE: 25 20:06:58 -2281.922499* 0.0081 FIRE: 26 20:06:58 -2281.922521* 0.0072 FIRE: 27 20:06:58 -2281.922545* 0.0061 FIRE: 28 20:06:58 -2281.922570* 0.0048 FIRE: 29 20:06:58 -2281.922594* 0.0033 FIRE: 30 20:06:58 -2281.922614* 0.0017 FIRE: 31 20:06:58 -2281.922630* 0.0021 FIRE: 32 20:06:58 -2281.922642* 0.0026 FIRE: 33 20:06:58 -2281.922651* 0.0030 FIRE: 34 20:06:59 -2281.922659* 0.0038 FIRE: 35 20:06:59 -2281.922670* 0.0040 FIRE: 36 20:06:59 -2281.922681* 0.0036 FIRE: 37 20:06:59 -2281.922688* 0.0024 FIRE: 38 20:06:59 -2281.922684* 0.0015 FIRE: 39 20:06:59 -2281.922685* 0.0015 FIRE: 40 20:06:59 -2281.922686* 0.0014 FIRE: 41 20:06:59 -2281.922687* 0.0013 FIRE: 42 20:07:00 -2281.922688* 0.0011 FIRE: 43 20:07:00 -2281.922690* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.375435 Iterations: 360 Function evaluations: 660 Current VFE: 2.375434674533153 Energy of Supercell: -2289.600042518289 Unrelaxed Cell Volume: 5831.486675661134 Current Relaxed Cell Volume: 5826.725421252276 Current Relaxation Volume: 4.761254408857894 Current Cell: [[1.79945716e+01 0.00000000e+00 0.00000000e+00] [4.10418880e-05 1.79945722e+01 0.00000000e+00] [4.24409235e-05 4.46309463e-05 1.79945717e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:08:54 -2281.924608* 0.0021 FIRE: 1 20:08:55 -2281.924609* 0.0020 FIRE: 2 20:08:55 -2281.924610* 0.0017 FIRE: 3 20:08:55 -2281.924612* 0.0014 FIRE: 4 20:08:56 -2281.924614* 0.0010 FIRE: 5 20:08:56 -2281.924616* 0.0006 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.375427 Iterations: 409 Function evaluations: 724 Current VFE: 2.375426647862696 Energy of Supercell: -2289.600042518289 Unrelaxed Cell Volume: 5831.486675661134 Current Relaxed Cell Volume: 5826.718958347063 Current Relaxation Volume: 4.767717314070978 Current Cell: [[ 1.79945653e+01 0.00000000e+00 0.00000000e+00] [ 4.36081585e-07 1.79945652e+01 0.00000000e+00] [-7.31395308e-07 2.64069885e-07 1.79945651e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:11:09 -2281.924616* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.375427 Iterations: 110 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:11:55 -2281.924616* 0.0006 FIRE: 1 20:11:55 -2281.924616* 0.0006 FIRE: 2 20:11:55 -2281.924616* 0.0005 FIRE: 3 20:11:55 -2281.924617* 0.0004 FIRE: 4 20:11:55 -2281.924617* 0.0003 FIRE: 5 20:11:55 -2281.924618* 0.0002 FIRE: 6 20:11:56 -2281.924618* 0.0001 FIRE: 7 20:11:56 -2281.924618* 0.0001 FIRE: 8 20:11:56 -2281.924619* 0.0001 FIRE: 9 20:11:56 -2281.924619* 0.0002 FIRE: 10 20:11:56 -2281.924619* 0.0002 FIRE: 11 20:11:56 -2281.924619* 0.0002 FIRE: 12 20:11:56 -2281.924619* 0.0002 FIRE: 13 20:11:56 -2281.924619* 0.0002 FIRE: 14 20:11:56 -2281.924619* 0.0002 FIRE: 15 20:11:56 -2281.924619* 0.0002 FIRE: 16 20:11:56 -2281.924619* 0.0001 FIRE: 17 20:11:57 -2281.924619* 0.0001 FIRE: 18 20:11:57 -2281.924619* 0.0001 FIRE: 19 20:11:57 -2281.924619* 0.0001 FIRE: 20 20:11:57 -2281.924619* 0.0000 Optimization terminated successfully. Current function value: 2.375424 Iterations: 191 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.3754237438938617 Vacancy Formation Energy (unrelaxed): 2.418132568791407 Unrelaxed Cell Volume: 5831.486675661134 Relaxed Cell Volume: 5826.718958347063 Relaxation Volume: 4.767717314070978 Relaxed Cell Vector: [17.99456279184321, 4.4677729038207814e-07, 17.99456307188351, -7.201157371443184e-07, 2.6972737429867406e-07, 17.994562407716597] Unrelaxed Cell Vector: [17.999471873044968, 0.0, 17.999471873044968, 0.0, 0.0, 17.999471873044968] Relaxed Cell: [[ 1.79945628e+01 0.00000000e+00 0.00000000e+00] [ 4.46777290e-07 1.79945631e+01 0.00000000e+00] [-7.20115737e-07 2.69727374e-07 1.79945624e+01]] Unrelaxed Cell: [[17.99947187 0. 0. ] [ 0. 17.99947187 0. ] [ 0. 0. 17.99947187]] Supercell Size: 7 Unrelaxed Cell: [[20.99938385 0. 0. ] [ 0. 20.99938385 0. ] [ 0. 0. 20.99938385]] Unrelaxed Cell Vector: [20.999383851885796, 0.0, 20.999383851885796, 0.0, 0.0, 20.999383851885796] Unrelaxed Cell Energy: -3635.800067517624 Energy of Unrelaxed Cell With Vacancy: -3635.800067517624 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:12:57 -3628.081935* 0.1354 FIRE: 1 20:12:57 -3628.085309* 0.1269 FIRE: 2 20:12:57 -3628.091354* 0.1106 FIRE: 3 20:12:57 -3628.098853* 0.0902 FIRE: 4 20:12:58 -3628.106396* 0.0772 FIRE: 5 20:12:58 -3628.112744* 0.0613 FIRE: 6 20:12:58 -3628.117140* 0.0427 FIRE: 7 20:12:58 -3628.119471* 0.0222 FIRE: 8 20:12:58 -3628.120155* 0.0374 FIRE: 9 20:12:59 -3628.120251* 0.0365 FIRE: 10 20:12:59 -3628.120437* 0.0346 FIRE: 11 20:12:59 -3628.120696* 0.0319 FIRE: 12 20:12:59 -3628.121005* 0.0284 FIRE: 13 20:13:00 -3628.121341* 0.0242 FIRE: 14 20:13:00 -3628.121676* 0.0195 FIRE: 15 20:13:00 -3628.121986* 0.0143 FIRE: 16 20:13:00 -3628.122276* 0.0100 FIRE: 17 20:13:00 -3628.122512* 0.0078 FIRE: 18 20:13:01 -3628.122668* 0.0051 FIRE: 19 20:13:01 -3628.122742* 0.0111 FIRE: 20 20:13:01 -3628.122758* 0.0155 FIRE: 21 20:13:01 -3628.122767* 0.0153 FIRE: 22 20:13:01 -3628.122784* 0.0148 FIRE: 23 20:13:02 -3628.122809* 0.0141 FIRE: 24 20:13:02 -3628.122839* 0.0132 FIRE: 25 20:13:02 -3628.122874* 0.0121 FIRE: 26 20:13:03 -3628.122911* 0.0108 FIRE: 27 20:13:03 -3628.122947* 0.0094 FIRE: 28 20:13:03 -3628.122986* 0.0077 FIRE: 29 20:13:03 -3628.123024* 0.0057 FIRE: 30 20:13:03 -3628.123058* 0.0034 FIRE: 31 20:13:04 -3628.123084* 0.0022 FIRE: 32 20:13:04 -3628.123102* 0.0028 FIRE: 33 20:13:04 -3628.123115* 0.0036 FIRE: 34 20:13:04 -3628.123126* 0.0051 FIRE: 35 20:13:04 -3628.123140* 0.0059 FIRE: 36 20:13:05 -3628.123159* 0.0057 FIRE: 37 20:13:05 -3628.123180* 0.0045 FIRE: 38 20:13:05 -3628.123193* 0.0024 FIRE: 39 20:13:05 -3628.123191* 0.0022 FIRE: 40 20:13:05 -3628.123192* 0.0021 FIRE: 41 20:13:06 -3628.123194* 0.0020 FIRE: 42 20:13:06 -3628.123197* 0.0017 FIRE: 43 20:13:06 -3628.123200* 0.0014 FIRE: 44 20:13:06 -3628.123203* 0.0010 FIRE: 45 20:13:07 -3628.123205* 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.375652 Iterations: 268 Function evaluations: 515 Current VFE: 2.375651613373975 Energy of Supercell: -3635.800067517624 Unrelaxed Cell Volume: 9260.184859961893 Current Relaxed Cell Volume: 9255.421097447605 Current Relaxation Volume: 4.763762514288828 Current Cell: [[ 2.09957823e+01 0.00000000e+00 0.00000000e+00] [-5.58501920e-06 2.09957823e+01 0.00000000e+00] [ 2.34458627e-05 6.31267616e-05 2.09957822e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:14:45 -3628.124416* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.375652 Iterations: 234 Function evaluations: 458 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:16:00 -3628.124416* 0.0008 FIRE: 1 20:16:00 -3628.124416* 0.0008 FIRE: 2 20:16:00 -3628.124417* 0.0007 FIRE: 3 20:16:00 -3628.124418* 0.0005 FIRE: 4 20:16:01 -3628.124419* 0.0004 FIRE: 5 20:16:01 -3628.124419* 0.0002 FIRE: 6 20:16:01 -3628.124420* 0.0002 FIRE: 7 20:16:01 -3628.124420* 0.0003 FIRE: 8 20:16:01 -3628.124421* 0.0004 FIRE: 9 20:16:02 -3628.124421* 0.0004 FIRE: 10 20:16:02 -3628.124421* 0.0004 FIRE: 11 20:16:02 -3628.124421* 0.0003 FIRE: 12 20:16:02 -3628.124421* 0.0003 FIRE: 13 20:16:02 -3628.124421* 0.0003 FIRE: 14 20:16:03 -3628.124421* 0.0003 FIRE: 15 20:16:03 -3628.124421* 0.0002 FIRE: 16 20:16:03 -3628.124422* 0.0002 FIRE: 17 20:16:03 -3628.124422* 0.0002 FIRE: 18 20:16:03 -3628.124422* 0.0001 FIRE: 19 20:16:04 -3628.124422* 0.0001 FIRE: 20 20:16:04 -3628.124422* 0.0000 Optimization terminated successfully. Current function value: 2.375646 Iterations: 273 Function evaluations: 583 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.3756457283420787 Vacancy Formation Energy (unrelaxed): 2.4181325687918616 Unrelaxed Cell Volume: 9260.184859961893 Relaxed Cell Volume: 9255.421097447605 Relaxation Volume: 4.763762514288828 Relaxed Cell Vector: [20.99577974103352, -9.498668225351527e-06, 20.9957803111226, 1.951174495209831e-07, 2.0750213161189474e-06, 20.995781490750247] Unrelaxed Cell Vector: [20.999383851885796, 0.0, 20.999383851885796, 0.0, 0.0, 20.999383851885796] Relaxed Cell: [[ 2.09957797e+01 0.00000000e+00 0.00000000e+00] [-9.49866823e-06 2.09957803e+01 0.00000000e+00] [ 1.95117450e-07 2.07502132e-06 2.09957815e+01]] Unrelaxed Cell: [[20.99938385 0. 0. ] [ 0. 20.99938385 0. ] [ 0. 0. 20.99938385]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.4181325687893604, 2.418132568791407, 2.4181325687918616] Formation Energy By Size: [2.37499301596813, 2.3754237438938617, 2.3756457283420787] Relaxation Volume By Size: [4.782124054223459, 4.767717314070978, 4.763762514288828] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.41813257 2.41813257] Fitting Results: (array([ 2.41813257e+00, -6.07284156e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.37499302 2.37542374] Fitting Results: (array([ 2.3760154, -0.1277984]), 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: [4.78212405 4.76771731] Fitting Results: (array([4.74792784, 4.2745273 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.41813257 2.41813257] Fitting Results: (array([ 2.41813257e+00, -2.65257660e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.37542374 2.37564573] Fitting Results: (array([ 2.37602328, -0.12949909]), 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: [4.76771731 4.76376251] Fitting Results: (array([4.75703624, 2.30711186]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.41813257 2.41813257 2.41813257] Fitting Results: (array([ 2.41813257e+00, -5.07922777e-10]), array([9.71619738e-26]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.37499302 2.37542374 2.37564573] Fitting Results: (array([ 2.37601893, -0.12829204]), array([2.40451116e-12]), 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: [4.78212405 4.76771731 4.76376251] Fitting Results: (array([4.75201111, 3.70345744]), array([3.21787294e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.41813257 2.41813257 2.41813257] Fitting Results: (array([ 2.41813257e+00, 1.56825230e-09, -8.85076318e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.37499302 2.37542374 2.37564573] Fitting Results: (array([ 2.37603153, -0.13862035, 0.04402972]), 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: [4.78212405 4.76771731 4.76376251] Fitting Results: (array([ 4.76658537, -8.24468129, 50.93508112]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.41813257 2.41813257 2.41813257] Fitting Results: (array([ 2.41813257e+00, 5.71124289e-10, -2.07484582e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.37499302 2.37542374 2.37564573] Fitting Results: (array([ 2.37602927, -0.13365996, 0.10321696]), 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: [4.78212405 4.76771731 4.76376251] Fitting Results: (array([ 4.76396512, -2.50632912, 119.40488949]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.41813257 2.41813257 2.41813257] Fitting Results: (array([ 2.41813257e+00, 2.42021609e-10, -6.72368614e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.37499302 2.37542374 2.37564573] Fitting Results: (array([ 2.37602779, -0.13202278, 0.33448193]), 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: [4.78212405 4.76771731 4.76376251] Fitting Results: (array([ 4.76225895, -0.61238257, 386.94007748]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.418132568794219, 2.418132568792635], [2.4181325687935087], [2.418132568790975], [2.4181325687914303], [2.4181325687917283]] Formation Energy Fits By Size: [[2.3760154031325054, 2.376023276694952], [2.376018932831432], [2.3760315312362255], [2.376029266216258], [2.376027791352318]] Relaxation Volume Fits By Size: [[4.74792783583955, 4.757036240643596], [4.752011111596109], [4.7665853747123546], [4.763965122584017], [4.762258949820231]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 2.418132568792635 "source-unit" "eV" "source-std-uncert-value" 5.885031896468951e-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" 2.999911978840828 "source-unit" "angstrom" } "host-b" { "source-value" 2.999911978840828 "source-unit" "angstrom" } "host-c" { "source-value" 2.999911978840828 "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" 5.300000098422114 "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" 2.999911978840828 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.999911978840828 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.999911978840828 "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" 2.376023276694952 "source-unit" "eV" "source-std-uncert-value" 1.0137605834731843e-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" [ "bcc" ] } "host-a" { "source-value" 2.999911978840828 "source-unit" "angstrom" } "host-b" { "source-value" 2.999911978840828 "source-unit" "angstrom" } "host-c" { "source-value" 2.999911978840828 "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" 5.300000098422114 "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" 2.999911978840828 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.999911978840828 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.999911978840828 "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" 4.757036240643596 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009835348693454881 } "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" 2.999911978840828 "source-unit" "angstrom" } "host-b" { "source-value" 2.999911978840828 "source-unit" "angstrom" } "host-c" { "source-value" 2.999911978840828 "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" ] } } ]