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: Ni fcc MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 [3.5213917419314393] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08556697 0. 0. ] [ 0. 14.08556697 0. ] [ 0. 0. 14.08556697]] Unrelaxed Cell Vector: [14.085566967725757, 0.0, 14.085566967725757, 0.0, 0.0, 14.085566967725757] Unrelaxed Cell Energy: -1139.200000121618 Energy of Unrelaxed Cell With Vacancy: -1139.200000121618 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:24 -1133.218772* 0.1480 FIRE: 1 14:13:24 -1133.222283* 0.1326 FIRE: 2 14:13:24 -1133.227910* 0.1037 FIRE: 3 14:13:24 -1133.233506* 0.0647 FIRE: 4 14:13:24 -1133.237158* 0.0210 FIRE: 5 14:13:24 -1133.238127* 0.0267 FIRE: 6 14:13:24 -1133.238205* 0.0259 FIRE: 7 14:13:24 -1133.238352* 0.0242 FIRE: 8 14:13:24 -1133.238550* 0.0219 FIRE: 9 14:13:24 -1133.238776* 0.0189 FIRE: 10 14:13:24 -1133.239003* 0.0155 FIRE: 11 14:13:24 -1133.239210* 0.0116 FIRE: 12 14:13:24 -1133.239380* 0.0090 FIRE: 13 14:13:24 -1133.239515* 0.0065 FIRE: 14 14:13:24 -1133.239608* 0.0092 FIRE: 15 14:13:24 -1133.239669* 0.0122 FIRE: 16 14:13:24 -1133.239719* 0.0136 FIRE: 17 14:13:24 -1133.239778* 0.0130 FIRE: 18 14:13:24 -1133.239843* 0.0099 FIRE: 19 14:13:24 -1133.239888* 0.0057 FIRE: 20 14:13:24 -1133.239893* 0.0055 FIRE: 21 14:13:24 -1133.239904* 0.0052 FIRE: 22 14:13:25 -1133.239918* 0.0048 FIRE: 23 14:13:25 -1133.239935* 0.0042 FIRE: 24 14:13:25 -1133.239952* 0.0035 FIRE: 25 14:13:25 -1133.239968* 0.0028 FIRE: 26 14:13:25 -1133.239982* 0.0020 FIRE: 27 14:13:25 -1133.239994* 0.0013 FIRE: 28 14:13:25 -1133.240000* 0.0013 FIRE: 29 14:13:25 -1133.239999* 0.0022 FIRE: 30 14:13:25 -1133.240000* 0.0021 FIRE: 31 14:13:25 -1133.240000* 0.0021 FIRE: 32 14:13:25 -1133.240000* 0.0020 FIRE: 33 14:13:25 -1133.240000* 0.0019 FIRE: 34 14:13:25 -1133.240001* 0.0018 FIRE: 35 14:13:25 -1133.240001* 0.0017 FIRE: 36 14:13:25 -1133.240002* 0.0015 FIRE: 37 14:13:25 -1133.240002* 0.0013 FIRE: 38 14:13:25 -1133.240003* 0.0011 FIRE: 39 14:13:25 -1133.240004* 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509012 Iterations: 361 Function evaluations: 666 Current VFE: 1.5090123399938875 Energy of Supercell: -1139.200000121618 Unrelaxed Cell Volume: 2794.621515169486 Current Relaxed Cell Volume: 2792.436991815594 Current Relaxation Volume: 2.1845233538920183 Current Cell: [[ 1.40818965e+01 0.00000000e+00 0.00000000e+00] [ 1.46431939e-05 1.40818957e+01 0.00000000e+00] [-1.80448098e-05 -2.67338287e-05 1.40818954e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:31 -1133.240988* 0.0012 FIRE: 1 14:13:31 -1133.240988* 0.0011 FIRE: 2 14:13:31 -1133.240989* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509011 Iterations: 313 Function evaluations: 581 Current VFE: 1.50901149641777 Energy of Supercell: -1139.200000121618 Unrelaxed Cell Volume: 2794.621515169486 Current Relaxed Cell Volume: 2792.4356830859347 Current Relaxation Volume: 2.185832083551304 Current Cell: [[ 1.40818931e+01 0.00000000e+00 0.00000000e+00] [ 7.72216545e-07 1.40818941e+01 0.00000000e+00] [ 1.43097416e-07 -5.18591066e-08 1.40818936e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:37 -1133.240989* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509011 Iterations: 126 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:40 -1133.240989* 0.0008 FIRE: 1 14:13:40 -1133.240989* 0.0007 FIRE: 2 14:13:40 -1133.240989* 0.0006 FIRE: 3 14:13:40 -1133.240989* 0.0004 FIRE: 4 14:13:40 -1133.240990* 0.0002 FIRE: 5 14:13:40 -1133.240990* 0.0001 FIRE: 6 14:13:40 -1133.240990* 0.0003 FIRE: 7 14:13:40 -1133.240990* 0.0003 FIRE: 8 14:13:40 -1133.240990* 0.0003 FIRE: 9 14:13:40 -1133.240990* 0.0002 FIRE: 10 14:13:40 -1133.240990* 0.0002 FIRE: 11 14:13:40 -1133.240990* 0.0002 FIRE: 12 14:13:40 -1133.240990* 0.0001 FIRE: 13 14:13:40 -1133.240990* 0.0001 FIRE: 14 14:13:40 -1133.240990* 0.0000 FIRE: 15 14:13:40 -1133.240990* 0.0000 FIRE: 16 14:13:40 -1133.240990* 0.0000 FIRE: 17 14:13:40 -1133.240990* 0.0000 FIRE: 18 14:13:40 -1133.240990* 0.0000 FIRE: 19 14:13:40 -1133.240990* 0.0000 FIRE: 20 14:13:40 -1133.240990* 0.0000 Optimization terminated successfully. Current function value: 1.509010 Iterations: 167 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5090103953787093 Vacancy Formation Energy (unrelaxed): 1.531227640266252 Unrelaxed Cell Volume: 2794.621515169486 Relaxed Cell Volume: 2792.4356830859347 Relaxation Volume: 2.185832083551304 Relaxed Cell Vector: [14.081890355322017, 7.626350053496807e-07, 14.081890206346577, 1.433327650494831e-07, -5.347125627073397e-08, 14.081890851416567] Unrelaxed Cell Vector: [14.085566967725757, 0.0, 14.085566967725757, 0.0, 0.0, 14.085566967725757] Relaxed Cell: [[ 1.40818904e+01 0.00000000e+00 0.00000000e+00] [ 7.62635005e-07 1.40818902e+01 0.00000000e+00] [ 1.43332765e-07 -5.34712563e-08 1.40818909e+01]] Unrelaxed Cell: [[14.08556697 0. 0. ] [ 0. 14.08556697 0. ] [ 0. 0. 14.08556697]] Supercell Size: 5 Unrelaxed Cell: [[17.60695871 0. 0. ] [ 0. 17.60695871 0. ] [ 0. 0. 17.60695871]] Unrelaxed Cell Vector: [17.606958709657196, 0.0, 17.606958709657196, 0.0, 0.0, 17.606958709657196] Unrelaxed Cell Energy: -2225.000000237476 Energy of Unrelaxed Cell With Vacancy: -2225.000000237476 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:44 -2219.018773* 0.1480 FIRE: 1 14:13:44 -2219.022283* 0.1326 FIRE: 2 14:13:44 -2219.027910* 0.1037 FIRE: 3 14:13:44 -2219.033506* 0.0647 FIRE: 4 14:13:44 -2219.037158* 0.0210 FIRE: 5 14:13:44 -2219.038126* 0.0267 FIRE: 6 14:13:44 -2219.038204* 0.0258 FIRE: 7 14:13:44 -2219.038351* 0.0242 FIRE: 8 14:13:45 -2219.038549* 0.0219 FIRE: 9 14:13:45 -2219.038775* 0.0189 FIRE: 10 14:13:45 -2219.039005* 0.0155 FIRE: 11 14:13:45 -2219.039214* 0.0116 FIRE: 12 14:13:45 -2219.039388* 0.0089 FIRE: 13 14:13:45 -2219.039531* 0.0064 FIRE: 14 14:13:45 -2219.039636* 0.0091 FIRE: 15 14:13:45 -2219.039714* 0.0122 FIRE: 16 14:13:45 -2219.039786* 0.0138 FIRE: 17 14:13:45 -2219.039874* 0.0132 FIRE: 18 14:13:45 -2219.039974* 0.0104 FIRE: 19 14:13:45 -2219.040061* 0.0055 FIRE: 20 14:13:45 -2219.040094* 0.0043 FIRE: 21 14:13:45 -2219.040100* 0.0041 FIRE: 22 14:13:45 -2219.040111* 0.0039 FIRE: 23 14:13:45 -2219.040126* 0.0035 FIRE: 24 14:13:45 -2219.040143* 0.0030 FIRE: 25 14:13:45 -2219.040160* 0.0025 FIRE: 26 14:13:45 -2219.040176* 0.0019 FIRE: 27 14:13:45 -2219.040189* 0.0016 FIRE: 28 14:13:45 -2219.040200* 0.0016 FIRE: 29 14:13:45 -2219.040208* 0.0014 FIRE: 30 14:13:45 -2219.040213* 0.0013 FIRE: 31 14:13:45 -2219.040215* 0.0012 FIRE: 32 14:13:45 -2219.040216* 0.0012 FIRE: 33 14:13:45 -2219.040216* 0.0011 FIRE: 34 14:13:45 -2219.040217* 0.0011 FIRE: 35 14:13:45 -2219.040218* 0.0010 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509279 Iterations: 347 Function evaluations: 629 Current VFE: 1.5092786616082776 Energy of Supercell: -2225.000000237476 Unrelaxed Cell Volume: 5458.245146815401 Current Relaxed Cell Volume: 5456.064902750018 Current Relaxation Volume: 2.180244065383704 Current Cell: [[1.76046142e+01 0.00000000e+00 0.00000000e+00] [4.88144669e-05 1.76046141e+01 0.00000000e+00] [3.54804553e-05 4.10212073e-05 1.76046139e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:56 -2219.040722* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509279 Iterations: 208 Function evaluations: 415 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:03 -2219.040722* 0.0010 FIRE: 1 14:14:03 -2219.040723* 0.0009 FIRE: 2 14:14:03 -2219.040725* 0.0007 FIRE: 3 14:14:03 -2219.040726* 0.0005 FIRE: 4 14:14:03 -2219.040727* 0.0004 FIRE: 5 14:14:03 -2219.040727* 0.0003 FIRE: 6 14:14:03 -2219.040727* 0.0003 FIRE: 7 14:14:03 -2219.040727* 0.0003 FIRE: 8 14:14:03 -2219.040727* 0.0003 FIRE: 9 14:14:03 -2219.040727* 0.0002 FIRE: 10 14:14:03 -2219.040727* 0.0002 FIRE: 11 14:14:03 -2219.040727* 0.0001 FIRE: 12 14:14:03 -2219.040728* 0.0001 FIRE: 13 14:14:03 -2219.040728* 0.0002 FIRE: 14 14:14:03 -2219.040728* 0.0002 FIRE: 15 14:14:03 -2219.040728* 0.0003 FIRE: 16 14:14:03 -2219.040728* 0.0003 FIRE: 17 14:14:03 -2219.040728* 0.0002 FIRE: 18 14:14:03 -2219.040728* 0.0001 FIRE: 19 14:14:03 -2219.040728* 0.0001 FIRE: 20 14:14:03 -2219.040728* 0.0002 Optimization terminated successfully. Current function value: 1.509272 Iterations: 290 Function evaluations: 577 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5092722588597098 Vacancy Formation Energy (unrelaxed): 1.5312276402664793 Unrelaxed Cell Volume: 5458.245146815401 Relaxed Cell Volume: 5456.064902750018 Relaxation Volume: 2.180244065383704 Relaxed Cell Vector: [17.60461263755154, -3.005598471710498e-07, 17.604611863266086, -6.845958018168772e-07, 8.654274464775535e-08, 17.604612133476195] Unrelaxed Cell Vector: [17.606958709657196, 0.0, 17.606958709657196, 0.0, 0.0, 17.606958709657196] Relaxed Cell: [[ 1.76046126e+01 0.00000000e+00 0.00000000e+00] [-3.00559847e-07 1.76046119e+01 0.00000000e+00] [-6.84595802e-07 8.65427446e-08 1.76046121e+01]] Unrelaxed Cell: [[17.60695871 0. 0. ] [ 0. 17.60695871 0. ] [ 0. 0. 17.60695871]] Supercell Size: 6 Unrelaxed Cell: [[21.12835045 0. 0. ] [ 0. 21.12835045 0. ] [ 0. 0. 21.12835045]] Unrelaxed Cell Vector: [21.128350451588638, 0.0, 21.128350451588638, 0.0, 0.0, 21.128350451588638] Unrelaxed Cell Energy: -3844.800000410473 Energy of Unrelaxed Cell With Vacancy: -3844.800000410473 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:13 -3838.818773* 0.1480 FIRE: 1 14:14:13 -3838.822283* 0.1326 FIRE: 2 14:14:13 -3838.827910* 0.1037 FIRE: 3 14:14:13 -3838.833506* 0.0647 FIRE: 4 14:14:13 -3838.837158* 0.0210 FIRE: 5 14:14:13 -3838.838126* 0.0267 FIRE: 6 14:14:13 -3838.838204* 0.0258 FIRE: 7 14:14:13 -3838.838351* 0.0242 FIRE: 8 14:14:13 -3838.838549* 0.0219 FIRE: 9 14:14:13 -3838.838775* 0.0189 FIRE: 10 14:14:13 -3838.839004* 0.0155 FIRE: 11 14:14:13 -3838.839214* 0.0116 FIRE: 12 14:14:13 -3838.839388* 0.0089 FIRE: 13 14:14:13 -3838.839531* 0.0064 FIRE: 14 14:14:13 -3838.839636* 0.0091 FIRE: 15 14:14:13 -3838.839715* 0.0122 FIRE: 16 14:14:13 -3838.839791* 0.0138 FIRE: 17 14:14:13 -3838.839882* 0.0133 FIRE: 18 14:14:13 -3838.839991* 0.0104 FIRE: 19 14:14:14 -3838.840089* 0.0056 FIRE: 20 14:14:14 -3838.840139* 0.0043 FIRE: 21 14:14:14 -3838.840145* 0.0042 FIRE: 22 14:14:14 -3838.840157* 0.0039 FIRE: 23 14:14:14 -3838.840173* 0.0035 FIRE: 24 14:14:14 -3838.840191* 0.0030 FIRE: 25 14:14:14 -3838.840210* 0.0025 FIRE: 26 14:14:14 -3838.840228* 0.0019 FIRE: 27 14:14:14 -3838.840243* 0.0014 FIRE: 28 14:14:14 -3838.840257* 0.0015 FIRE: 29 14:14:14 -3838.840269* 0.0016 FIRE: 30 14:14:14 -3838.840278* 0.0015 FIRE: 31 14:14:14 -3838.840286* 0.0013 FIRE: 32 14:14:14 -3838.840293* 0.0016 FIRE: 33 14:14:14 -3838.840296* 0.0016 FIRE: 34 14:14:14 -3838.840297* 0.0018 FIRE: 35 14:14:14 -3838.840298* 0.0017 FIRE: 36 14:14:14 -3838.840299* 0.0016 FIRE: 37 14:14:14 -3838.840301* 0.0015 FIRE: 38 14:14:14 -3838.840303* 0.0013 FIRE: 39 14:14:14 -3838.840306* 0.0012 FIRE: 40 14:14:14 -3838.840308* 0.0011 FIRE: 41 14:14:14 -3838.840310* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509400 Iterations: 470 Function evaluations: 814 Current VFE: 1.5093999879727562 Energy of Supercell: -3844.800000410473 Unrelaxed Cell Volume: 9431.847613697022 Current Relaxed Cell Volume: 9429.67246575903 Current Relaxation Volume: 2.175147937992733 Current Cell: [[ 2.11267261e+01 0.00000000e+00 0.00000000e+00] [-6.03499403e-07 2.11267261e+01 0.00000000e+00] [-7.77290168e-08 -4.83304752e-07 2.11267262e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:35 -3838.840600* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509400 Iterations: 113 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:42 -3838.840600* 0.0010 FIRE: 1 14:14:42 -3838.840601* 0.0009 FIRE: 2 14:14:42 -3838.840602* 0.0008 FIRE: 3 14:14:42 -3838.840604* 0.0006 FIRE: 4 14:14:42 -3838.840606* 0.0004 FIRE: 5 14:14:42 -3838.840607* 0.0004 FIRE: 6 14:14:42 -3838.840608* 0.0003 FIRE: 7 14:14:42 -3838.840609* 0.0002 FIRE: 8 14:14:42 -3838.840609* 0.0002 FIRE: 9 14:14:42 -3838.840609* 0.0003 FIRE: 10 14:14:42 -3838.840609* 0.0003 FIRE: 11 14:14:42 -3838.840609* 0.0002 FIRE: 12 14:14:42 -3838.840609* 0.0002 FIRE: 13 14:14:42 -3838.840609* 0.0002 FIRE: 14 14:14:42 -3838.840610* 0.0002 FIRE: 15 14:14:42 -3838.840610* 0.0002 FIRE: 16 14:14:42 -3838.840610* 0.0001 FIRE: 17 14:14:42 -3838.840610* 0.0001 FIRE: 18 14:14:42 -3838.840610* 0.0001 FIRE: 19 14:14:42 -3838.840610* 0.0001 FIRE: 20 14:14:42 -3838.840610* 0.0001 Optimization terminated successfully. Current function value: 1.509390 Iterations: 180 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5093901415875735 Vacancy Formation Energy (unrelaxed): 1.531227640265115 Unrelaxed Cell Volume: 9431.847613697022 Relaxed Cell Volume: 9429.67246575903 Relaxation Volume: 2.175147937992733 Relaxed Cell Vector: [21.126723006334196, -6.194928855377356e-07, 21.12672299932042, -7.984509011524317e-08, -4.792151287711901e-07, 21.12672318442074] Unrelaxed Cell Vector: [21.128350451588638, 0.0, 21.128350451588638, 0.0, 0.0, 21.128350451588638] Relaxed Cell: [[ 2.11267230e+01 0.00000000e+00 0.00000000e+00] [-6.19492886e-07 2.11267230e+01 0.00000000e+00] [-7.98450901e-08 -4.79215129e-07 2.11267232e+01]] Unrelaxed Cell: [[21.12835045 0. 0. ] [ 0. 21.12835045 0. ] [ 0. 0. 21.12835045]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.531227640266252, 1.5312276402664793, 1.531227640265115] Formation Energy By Size: [1.5090103953787093, 1.5092722588597098, 1.5093901415875735] Relaxation Volume By Size: [2.185832083551304, 2.180244065383704, 2.175147937992733] [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: [1.53122764 1.53122764] Fitting Results: (array([ 1.53122764e+00, -2.98163199e-11]), 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: [1.5090104 1.50927226] Fitting Results: (array([ 1.509547 , -0.03434275]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.18583208 2.18024407] Fitting Results: (array([2.17438123, 0.73285484]), 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: [1.53122764 1.53122764] Fitting Results: (array([1.53122764e+00, 4.04825049e-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: [1.50927226 1.50939014] Fitting Results: (array([ 1.50955207, -0.03497619]), 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: [2.18024407 2.17514794] Fitting Results: (array([2.16814776, 1.5120378 ]), 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: [1.53122764 1.53122764 1.53122764] Fitting Results: (array([1.53122764e+00, 8.06814618e-11]), array([6.55212961e-25]), 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: [1.5090104 1.50927226 1.50939014] Fitting Results: (array([ 1.50954923, -0.03450383]), array([1.39183053e-12]), 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: [2.18583208 2.18024407 2.17514794] Fitting Results: (array([2.17163968, 0.93099946]), array([2.10596439e-06]), 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: [1.53122764 1.53122764 1.53122764] Fitting Results: (array([ 1.53122764e+00, 2.28972828e-09, -7.66903447e-09]), 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: [1.5090104 1.50927226 1.50939014] Fitting Results: (array([ 1.50955616, -0.03772347, 0.01117745]), 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: [2.18583208 2.18024407 2.17514794] Fitting Results: (array([ 2.16311145, 4.89140072, -13.74912187]), 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: [1.53122764 1.53122764 1.53122764] Fitting Results: (array([ 1.53122764e+00, 1.24662833e-09, -1.48242911e-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: [1.5090104 1.50927226 1.50939014] Fitting Results: (array([ 1.50955497, -0.03620318, 0.02160607]), 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: [2.18583208 2.18024407 2.17514794] Fitting Results: (array([ 2.16457818, 3.02132067, -26.57713764]), 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: [1.53122764 1.53122764 1.53122764] Fitting Results: (array([ 1.53122764e+00, 9.03988148e-10, -3.95271325e-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: [1.5090104 1.50927226 1.50939014] Fitting Results: (array([ 1.5095542 , -0.03570379, 0.05760992]), 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: [2.18583208 2.18024407 2.17514794] Fitting Results: (array([ 2.16552315, 2.40703195, -70.86463934]), 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: [[1.5312276402667169, 1.531227640263241], [1.5312276402651883], [1.5312276402604326], [1.5312276402612508], [1.5312276402617768]] Formation Energy Fits By Size: [[1.509547000872562, 1.5095520684115624], [1.5095492296320334], [1.5095561627145953], [1.509554970326364], [1.5095542021121928]] Relaxation Volume Fits By Size: [[2.1743812266504827, 2.168147763005137], [2.17163968067769], [2.163111454629425], [2.164578184079574], [2.16552314673341]] [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" 1.531227640263241 "source-unit" "eV" "source-std-uncert-value" 9.846385182755002e-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" 3.5213917419314393 "source-unit" "angstrom" } "host-b" { "source-value" 3.5213917419314393 "source-unit" "angstrom" } "host-c" { "source-value" 3.5213917419314393 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450000000475033 "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" 3.5213917419314393 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5213917419314393 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5213917419314393 "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" [ "Ni" ] } } { "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" 1.5095520684115624 "source-unit" "eV" "source-std-uncert-value" 1.0663705664159118e-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" [ "fcc" ] } "host-a" { "source-value" 3.5213917419314393 "source-unit" "angstrom" } "host-b" { "source-value" 3.5213917419314393 "source-unit" "angstrom" } "host-c" { "source-value" 3.5213917419314393 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450000000475033 "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" 3.5213917419314393 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5213917419314393 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5213917419314393 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.168147763005137 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006505328319869838 } "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" 3.5213917419314393 "source-unit" "angstrom" } "host-b" { "source-value" 3.5213917419314393 "source-unit" "angstrom" } "host-c" { "source-value" 3.5213917419314393 "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" [ "Ni" ] } } ]