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: Ag fcc EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ag__MO_505250810900_000 [4.089642539620402] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.35857016 0. 0. ] [ 0. 16.35857016 0. ] [ 0. 0. 16.35857016]] Unrelaxed Cell Vector: [16.35857015848161, 0.0, 16.35857015848161, 0.0, 0.0, 16.35857015848161] Unrelaxed Cell Energy: -729.599903277472 Energy of Unrelaxed Cell With Vacancy: -729.599903277472 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:22 -725.592148* 0.1933 FIRE: 1 18:57:22 -725.596040* 0.1838 FIRE: 2 18:57:22 -725.604174* 0.1652 FIRE: 3 18:57:22 -725.614480* 0.1384 FIRE: 4 18:57:22 -725.625096* 0.1049 FIRE: 5 18:57:22 -725.634287* 0.0667 FIRE: 6 18:57:22 -725.640825* 0.0390 FIRE: 7 18:57:22 -725.644274* 0.0361 FIRE: 8 18:57:22 -725.645232* 0.0445 FIRE: 9 18:57:22 -725.645402* 0.0434 FIRE: 10 18:57:22 -725.645731* 0.0412 FIRE: 11 18:57:22 -725.646191* 0.0381 FIRE: 12 18:57:22 -725.646749* 0.0340 FIRE: 13 18:57:22 -725.647389* 0.0291 FIRE: 14 18:57:22 -725.648014* 0.0235 FIRE: 15 18:57:22 -725.648607* 0.0174 FIRE: 16 18:57:22 -725.649182* 0.0115 FIRE: 17 18:57:22 -725.649680* 0.0096 FIRE: 18 18:57:22 -725.650045* 0.0092 FIRE: 19 18:57:22 -725.650263* 0.0144 FIRE: 20 18:57:22 -725.650352* 0.0206 FIRE: 21 18:57:22 -725.650368* 0.0203 FIRE: 22 18:57:22 -725.650398* 0.0198 FIRE: 23 18:57:22 -725.650441* 0.0190 FIRE: 24 18:57:22 -725.650495* 0.0180 FIRE: 25 18:57:22 -725.650557* 0.0167 FIRE: 26 18:57:22 -725.650624* 0.0153 FIRE: 27 18:57:22 -725.650692* 0.0136 FIRE: 28 18:57:22 -725.650766* 0.0116 FIRE: 29 18:57:22 -725.650842* 0.0092 FIRE: 30 18:57:22 -725.650913* 0.0065 FIRE: 31 18:57:22 -725.650974* 0.0035 FIRE: 32 18:57:22 -725.651020* 0.0041 FIRE: 33 18:57:22 -725.651054* 0.0049 FIRE: 34 18:57:22 -725.651081* 0.0051 FIRE: 35 18:57:22 -725.651110* 0.0065 FIRE: 36 18:57:22 -725.651146* 0.0070 FIRE: 37 18:57:22 -725.651181* 0.0062 FIRE: 38 18:57:22 -725.651201* 0.0041 FIRE: 39 18:57:22 -725.651202* 0.0040 FIRE: 40 18:57:22 -725.651205* 0.0039 FIRE: 41 18:57:22 -725.651208* 0.0036 FIRE: 42 18:57:22 -725.651212* 0.0032 FIRE: 43 18:57:22 -725.651216* 0.0028 FIRE: 44 18:57:22 -725.651221* 0.0023 FIRE: 45 18:57:22 -725.651224* 0.0017 FIRE: 46 18:57:22 -725.651227* 0.0011 FIRE: 47 18:57:22 -725.651229* 0.0004 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096076 Iterations: 518 Function evaluations: 979 Current VFE: 1.0960756989987885 Energy of Supercell: -729.599903277472 Unrelaxed Cell Volume: 4377.599466807142 Current Relaxed Cell Volume: 4371.766892825362 Current Relaxation Volume: 5.8325739817792055 Current Cell: [[1.63521329e+01 0.00000000e+00 0.00000000e+00] [2.55633777e-05 1.63498316e+01 0.00000000e+00] [3.29818914e-05 1.08837932e-04 1.63519407e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:29 -725.653828* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096076 Iterations: 367 Function evaluations: 716 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:41 -725.653828* 0.0008 FIRE: 1 18:57:41 -725.653828* 0.0008 FIRE: 2 18:57:41 -725.653829* 0.0007 FIRE: 3 18:57:41 -725.653830* 0.0006 FIRE: 4 18:57:41 -725.653831* 0.0004 FIRE: 5 18:57:41 -725.653831* 0.0003 FIRE: 6 18:57:41 -725.653835* 0.0004 FIRE: 7 18:57:41 -725.653835* 0.0005 FIRE: 8 18:57:41 -725.653835* 0.0006 FIRE: 9 18:57:41 -725.653837* 0.0005 FIRE: 10 18:57:41 -725.653837* 0.0004 FIRE: 11 18:57:41 -725.653837* 0.0001 FIRE: 12 18:57:41 -725.653837* 0.0001 FIRE: 13 18:57:41 -725.653837* 0.0001 FIRE: 14 18:57:41 -725.653837* 0.0001 FIRE: 15 18:57:41 -725.653837* 0.0001 FIRE: 16 18:57:41 -725.653837* 0.0001 FIRE: 17 18:57:41 -725.653837* 0.0001 FIRE: 18 18:57:41 -725.653837* 0.0001 FIRE: 19 18:57:41 -725.653837* 0.0000 FIRE: 20 18:57:41 -725.653837* 0.0000 Optimization terminated successfully. Current function value: 1.096064 Iterations: 341 Function evaluations: 688 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0960639269325156 Vacancy Formation Energy (unrelaxed): 1.1577552037433634 Unrelaxed Cell Volume: 4377.599466807142 Relaxed Cell Volume: 4371.766892825362 Relaxation Volume: 5.8325739817792055 Relaxed Cell Vector: [16.35218224833639, 2.6356108645228098e-05, 16.349691735586905, 3.102338905493158e-05, 0.00010812687836389423, 16.352185740953892] Unrelaxed Cell Vector: [16.35857015848161, 0.0, 16.35857015848161, 0.0, 0.0, 16.35857015848161] Relaxed Cell: [[1.63521822e+01 0.00000000e+00 0.00000000e+00] [2.63561086e-05 1.63496917e+01 0.00000000e+00] [3.10233891e-05 1.08126878e-04 1.63521857e+01]] Unrelaxed Cell: [[16.35857016 0. 0. ] [ 0. 16.35857016 0. ] [ 0. 0. 16.35857016]] Supercell Size: 5 Unrelaxed Cell: [[20.4482127 0. 0. ] [ 0. 20.4482127 0. ] [ 0. 0. 20.4482127]] Unrelaxed Cell Vector: [20.44821269810201, 0.0, 20.44821269810201, 0.0, 0.0, 20.44821269810201] Unrelaxed Cell Energy: -1424.9998110887648 Energy of Unrelaxed Cell With Vacancy: -1424.9998110887648 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:56 -1420.992056* 0.1933 FIRE: 1 18:57:56 -1420.995724* 0.1838 FIRE: 2 18:57:56 -1421.003688* 0.1652 FIRE: 3 18:57:56 -1421.013842* 0.1384 FIRE: 4 18:57:56 -1421.024361* 0.1049 FIRE: 5 18:57:56 -1421.033482* 0.0667 FIRE: 6 18:57:56 -1421.039988* 0.0390 FIRE: 7 18:57:56 -1421.043455* 0.0361 FIRE: 8 18:57:56 -1421.044485* 0.0444 FIRE: 9 18:57:56 -1421.044667* 0.0434 FIRE: 10 18:57:56 -1421.044989* 0.0412 FIRE: 11 18:57:56 -1421.045427* 0.0381 FIRE: 12 18:57:56 -1421.045973* 0.0340 FIRE: 13 18:57:56 -1421.046621* 0.0291 FIRE: 14 18:57:56 -1421.047274* 0.0235 FIRE: 15 18:57:56 -1421.047898* 0.0173 FIRE: 16 18:57:56 -1421.048491* 0.0117 FIRE: 17 18:57:56 -1421.049069* 0.0097 FIRE: 18 18:57:56 -1421.049455* 0.0094 FIRE: 19 18:57:56 -1421.049747* 0.0143 FIRE: 20 18:57:56 -1421.049924* 0.0207 FIRE: 21 18:57:56 -1421.050086* 0.0245 FIRE: 22 18:57:56 -1421.050320* 0.0251 FIRE: 23 18:57:56 -1421.050631* 0.0218 FIRE: 24 18:57:56 -1421.050950* 0.0146 FIRE: 25 18:57:56 -1421.051162* 0.0052 FIRE: 26 18:57:56 -1421.051100* 0.0071 FIRE: 27 18:57:56 -1421.051122* 0.0068 FIRE: 28 18:57:56 -1421.051163* 0.0061 FIRE: 29 18:57:56 -1421.051224* 0.0051 FIRE: 30 18:57:56 -1421.051289* 0.0040 FIRE: 31 18:57:57 -1421.051332* 0.0033 FIRE: 32 18:57:57 -1421.051374* 0.0027 FIRE: 33 18:57:57 -1421.051404* 0.0024 FIRE: 34 18:57:57 -1421.051432* 0.0031 FIRE: 35 18:57:57 -1421.051463* 0.0035 FIRE: 36 18:57:57 -1421.051472* 0.0035 FIRE: 37 18:57:57 -1421.051500* 0.0029 FIRE: 38 18:57:57 -1421.051507* 0.0019 FIRE: 39 18:57:57 -1421.051508* 0.0019 FIRE: 40 18:57:57 -1421.051510* 0.0018 FIRE: 41 18:57:57 -1421.051514* 0.0017 FIRE: 42 18:57:57 -1421.051518* 0.0015 FIRE: 43 18:57:57 -1421.051522* 0.0014 FIRE: 44 18:57:57 -1421.051526* 0.0012 FIRE: 45 18:57:57 -1421.051530* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096709 Iterations: 317 Function evaluations: 612 Current VFE: 1.0967092827283977 Energy of Supercell: -1424.9998110887648 Unrelaxed Cell Volume: 8549.99895860769 Current Relaxed Cell Volume: 8544.148923000774 Current Relaxation Volume: 5.850035606916208 Current Cell: [[ 2.04435350e+01 0.00000000e+00 0.00000000e+00] [ 1.20550720e-04 2.04435350e+01 0.00000000e+00] [-2.97629088e-06 3.74606559e-06 2.04435739e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:18 -1421.053102* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096709 Iterations: 210 Function evaluations: 456 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:38 -1421.053102* 0.0010 FIRE: 1 18:58:39 -1421.053103* 0.0009 FIRE: 2 18:58:39 -1421.053104* 0.0008 FIRE: 3 18:58:39 -1421.053106* 0.0007 FIRE: 4 18:58:39 -1421.053107* 0.0006 FIRE: 5 18:58:39 -1421.053109* 0.0004 FIRE: 6 18:58:39 -1421.053110* 0.0003 FIRE: 7 18:58:39 -1421.053110* 0.0003 FIRE: 8 18:58:39 -1421.053111* 0.0003 FIRE: 9 18:58:39 -1421.053111* 0.0003 FIRE: 10 18:58:39 -1421.053111* 0.0002 FIRE: 11 18:58:39 -1421.053111* 0.0002 FIRE: 12 18:58:39 -1421.053111* 0.0002 FIRE: 13 18:58:39 -1421.053111* 0.0002 FIRE: 14 18:58:39 -1421.053111* 0.0002 FIRE: 15 18:58:39 -1421.053112* 0.0002 FIRE: 16 18:58:39 -1421.053112* 0.0001 FIRE: 17 18:58:39 -1421.053112* 0.0001 FIRE: 18 18:58:39 -1421.053112* 0.0001 FIRE: 19 18:58:39 -1421.053112* 0.0001 FIRE: 20 18:58:39 -1421.053112* 0.0001 Optimization terminated successfully. Current function value: 1.096690 Iterations: 276 Function evaluations: 580 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.0966902007426143 Vacancy Formation Energy (unrelaxed): 1.1577552037419991 Unrelaxed Cell Volume: 8549.99895860769 Relaxed Cell Volume: 8544.148923000774 Relaxation Volume: 5.850035606916208 Relaxed Cell Vector: [20.44276766051665, 0.00012262909390703544, 20.44371908599499, -3.06485304019992e-06, 3.767655612705593e-06, 20.443718998544647] Unrelaxed Cell Vector: [20.44821269810201, 0.0, 20.44821269810201, 0.0, 0.0, 20.44821269810201] Relaxed Cell: [[ 2.04427677e+01 0.00000000e+00 0.00000000e+00] [ 1.22629094e-04 2.04437191e+01 0.00000000e+00] [-3.06485304e-06 3.76765561e-06 2.04437190e+01]] Unrelaxed Cell: [[20.4482127 0. 0. ] [ 0. 20.4482127 0. ] [ 0. 0. 20.4482127]] Supercell Size: 6 Unrelaxed Cell: [[24.53785524 0. 0. ] [ 0. 24.53785524 0. ] [ 0. 0. 24.53785524]] Unrelaxed Cell Vector: [24.53785523772241, 0.0, 24.53785523772241, 0.0, 0.0, 24.53785523772241] Unrelaxed Cell Energy: -2462.3996735609558 Energy of Unrelaxed Cell With Vacancy: -2462.3996735609558 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:04 -2458.391919* 0.1933 FIRE: 1 18:59:04 -2458.395471* 0.1838 FIRE: 2 18:59:04 -2458.403407* 0.1652 FIRE: 3 18:59:04 -2458.413427* 0.1384 FIRE: 4 18:59:04 -2458.423704* 0.1049 FIRE: 5 18:59:04 -2458.432726* 0.0667 FIRE: 6 18:59:04 -2458.439027* 0.0390 FIRE: 7 18:59:04 -2458.442449* 0.0361 FIRE: 8 18:59:04 -2458.443418* 0.0444 FIRE: 9 18:59:04 -2458.443590* 0.0434 FIRE: 10 18:59:05 -2458.443939* 0.0412 FIRE: 11 18:59:05 -2458.444378* 0.0381 FIRE: 12 18:59:05 -2458.444853* 0.0340 FIRE: 13 18:59:05 -2458.445448* 0.0291 FIRE: 14 18:59:05 -2458.446047* 0.0235 FIRE: 15 18:59:05 -2458.446699* 0.0173 FIRE: 16 18:59:05 -2458.447294* 0.0117 FIRE: 17 18:59:05 -2458.447830* 0.0097 FIRE: 18 18:59:05 -2458.448255* 0.0094 FIRE: 19 18:59:05 -2458.448553* 0.0143 FIRE: 20 18:59:05 -2458.448741* 0.0207 FIRE: 21 18:59:05 -2458.448937* 0.0245 FIRE: 22 18:59:05 -2458.449259* 0.0251 FIRE: 23 18:59:05 -2458.449606* 0.0219 FIRE: 24 18:59:05 -2458.450005* 0.0147 FIRE: 25 18:59:05 -2458.450271* 0.0050 FIRE: 26 18:59:05 -2458.450318* 0.0070 FIRE: 27 18:59:05 -2458.450341* 0.0067 FIRE: 28 18:59:05 -2458.450366* 0.0060 FIRE: 29 18:59:05 -2458.450431* 0.0050 FIRE: 30 18:59:05 -2458.450483* 0.0038 FIRE: 31 18:59:05 -2458.450550* 0.0029 FIRE: 32 18:59:05 -2458.450643* 0.0022 FIRE: 33 18:59:05 -2458.450725* 0.0022 FIRE: 34 18:59:05 -2458.450753* 0.0029 FIRE: 35 18:59:05 -2458.450793* 0.0033 FIRE: 36 18:59:05 -2458.450868* 0.0034 FIRE: 37 18:59:05 -2458.450897* 0.0027 FIRE: 38 18:59:05 -2458.450923* 0.0015 FIRE: 39 18:59:05 -2458.450951* 0.0014 FIRE: 40 18:59:05 -2458.450952* 0.0013 FIRE: 41 18:59:05 -2458.450954* 0.0013 FIRE: 42 18:59:05 -2458.450957* 0.0012 FIRE: 43 18:59:05 -2458.450960* 0.0011 FIRE: 44 18:59:05 -2458.450963* 0.0010 FIRE: 45 18:59:05 -2458.450967* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.097280 Iterations: 293 Function evaluations: 561 Current VFE: 1.0972797915310366 Energy of Supercell: -2462.3996735609558 Unrelaxed Cell Volume: 14774.398200474101 Current Relaxed Cell Volume: 14767.041956586892 Current Relaxation Volume: 7.35624388720862 Current Cell: [[2.45336667e+01 0.00000000e+00 0.00000000e+00] [1.31573665e-04 2.45336457e+01 0.00000000e+00] [1.21184025e-04 6.50046136e-05 2.45340338e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:36 -2458.452394* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.097280 Iterations: 122 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:53 -2458.452394* 0.0009 FIRE: 1 18:59:53 -2458.452393* 0.0009 FIRE: 2 18:59:53 -2458.452393* 0.0008 FIRE: 3 18:59:54 -2458.452392* 0.0007 FIRE: 4 18:59:54 -2458.452394* 0.0006 FIRE: 5 18:59:54 -2458.452395* 0.0005 FIRE: 6 18:59:54 -2458.452396* 0.0004 FIRE: 7 18:59:54 -2458.452392* 0.0004 FIRE: 8 18:59:54 -2458.452383* 0.0004 FIRE: 9 18:59:54 -2458.452380* 0.0003 FIRE: 10 18:59:54 -2458.452376* 0.0002 FIRE: 11 18:59:54 -2458.452377* 0.0002 FIRE: 12 18:59:54 -2458.452376* 0.0002 FIRE: 13 18:59:54 -2458.452376* 0.0002 FIRE: 14 18:59:54 -2458.452376* 0.0002 FIRE: 15 18:59:54 -2458.452375* 0.0002 FIRE: 16 18:59:54 -2458.452375* 0.0001 FIRE: 17 18:59:54 -2458.452374* 0.0001 FIRE: 18 18:59:54 -2458.452374* 0.0001 FIRE: 19 18:59:54 -2458.452371* 0.0001 FIRE: 20 18:59:54 -2458.452370* 0.0001 Optimization terminated successfully. Current function value: 1.097288 Iterations: 321 Function evaluations: 639 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.0972881918723942 Vacancy Formation Energy (unrelaxed): 1.1577552037392707 Unrelaxed Cell Volume: 14774.398200474101 Relaxed Cell Volume: 14767.041956586892 Relaxation Volume: 7.35624388720862 Relaxed Cell Vector: [24.533516922105928, 0.00013331722812150802, 24.53348890926319, 0.00012184932121358347, 6.55303894409516e-05, 24.53392912825614] Unrelaxed Cell Vector: [24.53785523772241, 0.0, 24.53785523772241, 0.0, 0.0, 24.53785523772241] Relaxed Cell: [[2.45335169e+01 0.00000000e+00 0.00000000e+00] [1.33317228e-04 2.45334889e+01 0.00000000e+00] [1.21849321e-04 6.55303894e-05 2.45339291e+01]] Unrelaxed Cell: [[24.53785524 0. 0. ] [ 0. 24.53785524 0. ] [ 0. 0. 24.53785524]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1577552037433634, 1.1577552037419991, 1.1577552037392707] Formation Energy By Size: [1.0960639269325156, 1.0966902007426143, 1.0972881918723942] Relaxation Volume By Size: [5.8325739817792055, 5.850035606916208, 7.35624388720862] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.1577552 1.1577552] Fitting Results: (array([1.15775520e+00, 1.78897874e-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: [1.09606393 1.0966902 ] Fitting Results: (array([ 1.09734727, -0.08213427]), 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: [5.83257398 5.85003561] Fitting Results: (array([ 5.868356 , -2.2900492]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1577552 1.1577552] Fitting Results: (array([1.15775520e+00, 8.09463753e-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: [1.0966902 1.09728819] Fitting Results: (array([ 1.09810961, -0.17742594]), 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: [5.85003561 7.35624389] Fitting Results: (array([ 9.42521131, -446.89696228]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1577552 1.1577552 1.1577552] Fitting Results: (array([1.15775520e+00, 3.39305272e-10]), array([1.37939844e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.09606393 1.0966902 1.09728819] Fitting Results: (array([ 1.09768256, -0.10636675]), array([3.14979294e-08]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.83257398 5.85003561 7.35624389] Fitting Results: (array([ 7.43270014, -115.35266941]), array([0.68568485]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.1577552 1.1577552 1.1577552] Fitting Results: (array([ 1.15775520e+00, 3.54453045e-09, -1.11274158e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.09606393 1.0966902 1.09728819] Fitting Results: (array([ 1.09872553, -0.59071159, 1.68147515]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [5.83257398 5.85003561 7.35624389] Fitting Results: (array([ 12.29896195, -2375.18364409, 7845.33925682]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.1577552 1.1577552 1.1577552] Fitting Results: (array([ 1.15775520e+00, 2.03104047e-09, -2.15093635e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.09606393 1.0966902 1.09728819] Fitting Results: (array([ 1.09854616, -0.36200657, 3.25030187]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [5.83257398 5.85003561 7.35624389] Fitting Results: (array([ 1.14620365e+01, -1.30810368e+03, 1.51650893e+04]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.1577552 1.1577552 1.1577552] Fitting Results: (array([ 1.15775520e+00, 1.53388535e-09, -5.73520486e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.09606393 1.0966902 1.09728819] Fitting Results: (array([ 1.09843059, -0.28688096, 8.66652657]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [5.83257398 5.85003561 7.35624389] Fitting Results: (array([ 1.09228346e+01, -9.57586503e+02, 4.04358287e+04]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.1577552037405672, 1.157755203735523], [1.1577552037383485], [1.1577552037314471], [1.157755203732634], [1.1577552037333987]] Formation Energy Fits By Size: [[1.0973472749040287, 1.0981096082594546], [1.097682557510843], [1.0987255332221169], [1.098546156739498], [1.0984305907248966]] Relaxation Volume Fits By Size: [[5.868356000502568, 9.425211305192702], [7.4327001422479455], [12.298961948717173], [11.462036489273842], [10.92283459137802]] [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" 1.157755203735523 "source-unit" "eV" "source-std-uncert-value" 8.400341357629339e-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" [ "fcc" ] } "host-a" { "source-value" 4.089642539620402 "source-unit" "angstrom" } "host-b" { "source-value" 4.089642539620402 "source-unit" "angstrom" } "host-c" { "source-value" 4.089642539620402 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8499996221779904 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.089642539620402 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089642539620402 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089642539620402 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "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" 1.0981096082594546 "source-unit" "eV" "source-std-uncert-value" 0.000615982244358916 } "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" [ "fcc" ] } "host-a" { "source-value" 4.089642539620402 "source-unit" "angstrom" } "host-b" { "source-value" 4.089642539620402 "source-unit" "angstrom" } "host-c" { "source-value" 4.089642539620402 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8499996221779904 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.089642539620402 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089642539620402 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089642539620402 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.425211305192702 "source-unit" "angstrom^3" "source-std-uncert-value" 2.8843896665601187 } "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" [ "fcc" ] } "host-a" { "source-value" 4.089642539620402 "source-unit" "angstrom" } "host-b" { "source-value" 4.089642539620402 "source-unit" "angstrom" } "host-c" { "source-value" 4.089642539620402 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } } ]