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: Mg hcp MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 [3.1900803896278376, 5.2093794620314355] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.95040195 0. 0. ] [-7.97520097 13.81345329 0. ] [ 0. 0. 26.04689731]] Unrelaxed Cell Vector: [15.950401948139188, -7.975200974069594, 13.813453287661337, 0.0, 0.0, 26.046897310157178] Unrelaxed Cell Energy: -377.3769705095721 Energy of Unrelaxed Cell With Vacancy: -377.3769705095721 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:16 -374.959065* 0.0487 FIRE: 1 13:36:16 -374.959316* 0.0473 FIRE: 2 13:36:16 -374.959787* 0.0445 FIRE: 3 13:36:16 -374.960418* 0.0405 FIRE: 4 13:36:16 -374.961132* 0.0353 FIRE: 5 13:36:16 -374.961844* 0.0292 FIRE: 6 13:36:16 -374.962476* 0.0223 FIRE: 7 13:36:16 -374.962964* 0.0150 FIRE: 8 13:36:16 -374.963299* 0.0079 FIRE: 9 13:36:16 -374.963430* 0.0080 FIRE: 10 13:36:16 -374.963437* 0.0079 FIRE: 11 13:36:16 -374.963449* 0.0077 FIRE: 12 13:36:16 -374.963466* 0.0074 FIRE: 13 13:36:16 -374.963487* 0.0071 FIRE: 14 13:36:16 -374.963512* 0.0067 FIRE: 15 13:36:16 -374.963539* 0.0062 FIRE: 16 13:36:16 -374.963566* 0.0057 FIRE: 17 13:36:16 -374.963596* 0.0050 FIRE: 18 13:36:16 -374.963626* 0.0043 FIRE: 19 13:36:16 -374.963654* 0.0036 FIRE: 20 13:36:17 -374.963676* 0.0028 FIRE: 21 13:36:17 -374.963692* 0.0025 FIRE: 22 13:36:17 -374.963700* 0.0028 FIRE: 23 13:36:17 -374.963703* 0.0029 FIRE: 24 13:36:17 -374.963704* 0.0028 FIRE: 25 13:36:17 -374.963706* 0.0028 FIRE: 26 13:36:17 -374.963708* 0.0026 FIRE: 27 13:36:17 -374.963711* 0.0025 FIRE: 28 13:36:17 -374.963714* 0.0023 FIRE: 29 13:36:17 -374.963717* 0.0021 FIRE: 30 13:36:17 -374.963721* 0.0018 FIRE: 31 13:36:17 -374.963725* 0.0015 FIRE: 32 13:36:17 -374.963728* 0.0012 FIRE: 33 13:36:17 -374.963732* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.881484 Iterations: 216 Function evaluations: 442 Current VFE: 0.8814844462302744 Energy of Supercell: -377.3769705095721 Unrelaxed Cell Volume: 5738.916328529279 Current Relaxed Cell Volume: 5736.970213375872 Current Relaxation Volume: 1.9461151534069359 Current Cell: [[ 1.59810473e+01 0.00000000e+00 0.00000000e+00] [-7.99052376e+00 1.38399927e+01 0.00000000e+00] [ 1.04681074e-04 -3.31151541e-05 2.59382994e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:22 -374.985978* 0.0053 FIRE: 1 13:36:22 -374.985981* 0.0052 FIRE: 2 13:36:22 -374.985986* 0.0049 FIRE: 3 13:36:22 -374.985993* 0.0046 FIRE: 4 13:36:22 -374.986002* 0.0041 FIRE: 5 13:36:22 -374.986011* 0.0035 FIRE: 6 13:36:22 -374.986020* 0.0029 FIRE: 7 13:36:22 -374.986029* 0.0024 FIRE: 8 13:36:22 -374.986038* 0.0019 FIRE: 9 13:36:22 -374.986045* 0.0015 FIRE: 10 13:36:22 -374.986052* 0.0014 FIRE: 11 13:36:22 -374.986057* 0.0015 FIRE: 12 13:36:22 -374.986062* 0.0014 FIRE: 13 13:36:22 -374.986064* 0.0013 FIRE: 14 13:36:22 -374.986065* 0.0012 FIRE: 15 13:36:22 -374.986066* 0.0012 FIRE: 16 13:36:22 -374.986066* 0.0011 FIRE: 17 13:36:22 -374.986067* 0.0011 FIRE: 18 13:36:22 -374.986068* 0.0010 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.881395 Iterations: 205 Function evaluations: 416 Current VFE: 0.8813946604906846 Energy of Supercell: -377.3769705095721 Unrelaxed Cell Volume: 5738.916328529279 Current Relaxed Cell Volume: 5736.950437529492 Current Relaxation Volume: 1.9658909997870069 Current Cell: [[ 1.59811473e+01 0.00000000e+00 0.00000000e+00] [-7.99057363e+00 1.38400794e+01 0.00000000e+00] [ 1.04968601e-04 -3.38450554e-05 2.59378850e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:26 -374.986068* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.881395 Iterations: 264 Function evaluations: 506 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:32 -374.986068* 0.0010 FIRE: 1 13:36:32 -374.986068* 0.0009 FIRE: 2 13:36:32 -374.986068* 0.0009 FIRE: 3 13:36:32 -374.986069* 0.0008 FIRE: 4 13:36:32 -374.986069* 0.0008 FIRE: 5 13:36:32 -374.986070* 0.0007 FIRE: 6 13:36:32 -374.986071* 0.0006 FIRE: 7 13:36:32 -374.986071* 0.0005 FIRE: 8 13:36:32 -374.986072* 0.0003 FIRE: 9 13:36:32 -374.986072* 0.0002 FIRE: 10 13:36:32 -374.986073* 0.0001 FIRE: 11 13:36:32 -374.986073* 0.0002 FIRE: 12 13:36:32 -374.986073* 0.0002 FIRE: 13 13:36:32 -374.986073* 0.0002 FIRE: 14 13:36:32 -374.986073* 0.0002 FIRE: 15 13:36:32 -374.986073* 0.0002 FIRE: 16 13:36:32 -374.986073* 0.0001 FIRE: 17 13:36:32 -374.986073* 0.0001 FIRE: 18 13:36:32 -374.986073* 0.0001 FIRE: 19 13:36:32 -374.986073* 0.0001 FIRE: 20 13:36:32 -374.986073* 0.0001 Optimization terminated successfully. Current function value: 0.881390 Iterations: 464 Function evaluations: 847 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.881389571171951 Vacancy Formation Energy (unrelaxed): 0.90839749882565 Unrelaxed Cell Volume: 5738.916328529279 Relaxed Cell Volume: 5736.950437529492 Relaxation Volume: 1.9658909997870069 Relaxed Cell Vector: [15.981130018173609, -7.990564692571385, 13.840064440633448, -6.926573027786464e-08, -2.0805987814743866e-08, 25.93794433957012] Unrelaxed Cell Vector: [15.950401948139188, -7.975200974069594, 13.813453287661337, 0.0, 0.0, 26.046897310157178] Relaxed Cell: [[ 1.59811300e+01 0.00000000e+00 0.00000000e+00] [-7.99056469e+00 1.38400644e+01 0.00000000e+00] [-6.92657303e-08 -2.08059878e-08 2.59379443e+01]] Unrelaxed Cell: [[15.95040195 0. 0. ] [-7.97520097 13.81345329 0. ] [ 0. 0. 26.04689731]] Supercell Size: 6 Unrelaxed Cell: [[19.14048234 0. 0. ] [-9.57024117 16.57614395 0. ] [ 0. 0. 31.25627677]] Unrelaxed Cell Vector: [19.140482337767025, -9.570241168883513, 16.576143945193603, 0.0, 0.0, 31.256276772188613] Unrelaxed Cell Energy: -652.107405040525 Energy of Unrelaxed Cell With Vacancy: -652.107405040525 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:41 -649.689500* 0.0487 FIRE: 1 13:36:41 -649.689751* 0.0473 FIRE: 2 13:36:41 -649.690221* 0.0445 FIRE: 3 13:36:41 -649.690852* 0.0405 FIRE: 4 13:36:41 -649.691567* 0.0353 FIRE: 5 13:36:41 -649.692279* 0.0292 FIRE: 6 13:36:41 -649.692911* 0.0223 FIRE: 7 13:36:41 -649.693401* 0.0150 FIRE: 8 13:36:41 -649.693737* 0.0079 FIRE: 9 13:36:41 -649.693874* 0.0080 FIRE: 10 13:36:41 -649.693880* 0.0079 FIRE: 11 13:36:41 -649.693893* 0.0077 FIRE: 12 13:36:41 -649.693911* 0.0075 FIRE: 13 13:36:41 -649.693934* 0.0071 FIRE: 14 13:36:41 -649.693960* 0.0067 FIRE: 15 13:36:41 -649.693989* 0.0063 FIRE: 16 13:36:41 -649.694018* 0.0057 FIRE: 17 13:36:41 -649.694051* 0.0051 FIRE: 18 13:36:42 -649.694085* 0.0044 FIRE: 19 13:36:42 -649.694118* 0.0038 FIRE: 20 13:36:42 -649.694147* 0.0030 FIRE: 21 13:36:42 -649.694171* 0.0027 FIRE: 22 13:36:42 -649.694189* 0.0031 FIRE: 23 13:36:42 -649.694202* 0.0031 FIRE: 24 13:36:42 -649.694213* 0.0030 FIRE: 25 13:36:42 -649.694223* 0.0027 FIRE: 26 13:36:42 -649.694230* 0.0019 FIRE: 27 13:36:42 -649.694230* 0.0018 FIRE: 28 13:36:42 -649.694232* 0.0018 FIRE: 29 13:36:42 -649.694235* 0.0017 FIRE: 30 13:36:42 -649.694237* 0.0015 FIRE: 31 13:36:42 -649.694241* 0.0014 FIRE: 32 13:36:42 -649.694244* 0.0012 FIRE: 33 13:36:42 -649.694247* 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.865045 Iterations: 220 Function evaluations: 449 Current VFE: 0.8650448459587778 Energy of Supercell: -652.107405040525 Unrelaxed Cell Volume: 9916.847415698601 Current Relaxed Cell Volume: 9914.968554036584 Current Relaxation Volume: 1.8788616620167886 Current Cell: [[ 1.91782867e+01 0.00000000e+00 0.00000000e+00] [-9.58914378e+00 1.66088838e+01 0.00000000e+00] [ 1.04848002e-04 -4.49201208e-05 3.11272740e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:49 -649.732852* 0.0052 FIRE: 1 13:36:49 -649.732855* 0.0050 FIRE: 2 13:36:49 -649.732860* 0.0047 FIRE: 3 13:36:49 -649.732868* 0.0044 FIRE: 4 13:36:49 -649.732876* 0.0039 FIRE: 5 13:36:49 -649.732886* 0.0033 FIRE: 6 13:36:49 -649.732895* 0.0027 FIRE: 7 13:36:49 -649.732903* 0.0022 FIRE: 8 13:36:49 -649.732910* 0.0017 FIRE: 9 13:36:49 -649.732917* 0.0014 FIRE: 10 13:36:49 -649.732922* 0.0014 FIRE: 11 13:36:49 -649.732925* 0.0015 FIRE: 12 13:36:49 -649.732928* 0.0015 FIRE: 13 13:36:49 -649.732929* 0.0014 FIRE: 14 13:36:49 -649.732930* 0.0012 FIRE: 15 13:36:49 -649.732930* 0.0012 FIRE: 16 13:36:49 -649.732931* 0.0012 FIRE: 17 13:36:49 -649.732932* 0.0011 FIRE: 18 13:36:49 -649.732933* 0.0010 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.864964 Iterations: 287 Function evaluations: 549 Current VFE: 0.8649643823276847 Energy of Supercell: -652.107405040525 Unrelaxed Cell Volume: 9916.847415698601 Current Relaxed Cell Volume: 9914.960609580283 Current Relaxation Volume: 1.8868061183184182 Current Cell: [[ 1.91783629e+01 0.00000000e+00 0.00000000e+00] [-9.58918165e+00 1.66089499e+01 0.00000000e+00] [ 2.62725388e-05 -7.35902919e-05 3.11270014e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:58 -649.732933* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.864964 Iterations: 305 Function evaluations: 558 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:18 -649.732933* 0.0010 FIRE: 1 13:37:18 -649.732933* 0.0010 FIRE: 2 13:37:18 -649.732933* 0.0009 FIRE: 3 13:37:18 -649.732934* 0.0009 FIRE: 4 13:37:18 -649.732935* 0.0008 FIRE: 5 13:37:18 -649.732935* 0.0007 FIRE: 6 13:37:18 -649.732936* 0.0006 FIRE: 7 13:37:18 -649.732937* 0.0005 FIRE: 8 13:37:18 -649.732938* 0.0004 FIRE: 9 13:37:18 -649.732938* 0.0002 FIRE: 10 13:37:18 -649.732939* 0.0002 FIRE: 11 13:37:18 -649.732939* 0.0002 FIRE: 12 13:37:18 -649.732939* 0.0003 FIRE: 13 13:37:18 -649.732939* 0.0003 FIRE: 14 13:37:18 -649.732939* 0.0003 FIRE: 15 13:37:18 -649.732939* 0.0003 FIRE: 16 13:37:18 -649.732939* 0.0003 FIRE: 17 13:37:18 -649.732939* 0.0003 FIRE: 18 13:37:18 -649.732939* 0.0002 FIRE: 19 13:37:18 -649.732939* 0.0002 FIRE: 20 13:37:18 -649.732940* 0.0002 Optimization terminated successfully. Current function value: 0.864958 Iterations: 303 Function evaluations: 616 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.8649576097801628 Vacancy Formation Energy (unrelaxed): 0.9083974988254795 Unrelaxed Cell Volume: 9916.847415698601 Relaxed Cell Volume: 9914.960609580283 Relaxation Volume: 1.8868061183184182 Relaxed Cell Vector: [19.1783489081133, -9.589174502193144, 16.608937241735013, 3.487556998202024e-05, -4.963620506691388e-06, 31.12704616205894] Unrelaxed Cell Vector: [19.140482337767025, -9.570241168883513, 16.576143945193603, 0.0, 0.0, 31.256276772188613] Relaxed Cell: [[ 1.91783489e+01 0.00000000e+00 0.00000000e+00] [-9.58917450e+00 1.66089372e+01 0.00000000e+00] [ 3.48755700e-05 -4.96362051e-06 3.11270462e+01]] Unrelaxed Cell: [[19.14048234 0. 0. ] [-9.57024117 16.57614395 0. ] [ 0. 0. 31.25627677]] Supercell Size: 7 Unrelaxed Cell: [[ 22.33056273 0. 0. ] [-11.16528136 19.3388346 0. ] [ 0. 0. 36.46565623]] Unrelaxed Cell Vector: [22.330562727394863, -11.165281363697432, 19.33883460272587, 0.0, 0.0, 36.46565623422005] Unrelaxed Cell Energy: -1035.5224070782401 Energy of Unrelaxed Cell With Vacancy: -1035.5224070782401 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:26 -1033.104502* 0.0487 FIRE: 1 13:37:26 -1033.104753* 0.0473 FIRE: 2 13:37:26 -1033.105223* 0.0445 FIRE: 3 13:37:26 -1033.105854* 0.0405 FIRE: 4 13:37:26 -1033.106569* 0.0353 FIRE: 5 13:37:26 -1033.107281* 0.0292 FIRE: 6 13:37:27 -1033.107913* 0.0223 FIRE: 7 13:37:27 -1033.108403* 0.0150 FIRE: 8 13:37:27 -1033.108740* 0.0079 FIRE: 9 13:37:27 -1033.108877* 0.0080 FIRE: 10 13:37:27 -1033.108883* 0.0079 FIRE: 11 13:37:27 -1033.108896* 0.0077 FIRE: 12 13:37:27 -1033.108914* 0.0075 FIRE: 13 13:37:27 -1033.108937* 0.0071 FIRE: 14 13:37:27 -1033.108963* 0.0067 FIRE: 15 13:37:27 -1033.108992* 0.0063 FIRE: 16 13:37:27 -1033.109022* 0.0057 FIRE: 17 13:37:27 -1033.109055* 0.0051 FIRE: 18 13:37:27 -1033.109089* 0.0044 FIRE: 19 13:37:27 -1033.109123* 0.0038 FIRE: 20 13:37:27 -1033.109154* 0.0031 FIRE: 21 13:37:27 -1033.109180* 0.0027 FIRE: 22 13:37:27 -1033.109201* 0.0031 FIRE: 23 13:37:27 -1033.109219* 0.0032 FIRE: 24 13:37:27 -1033.109236* 0.0030 FIRE: 25 13:37:27 -1033.109253* 0.0027 FIRE: 26 13:37:27 -1033.109267* 0.0019 FIRE: 27 13:37:27 -1033.109273* 0.0017 FIRE: 28 13:37:27 -1033.109273* 0.0016 FIRE: 29 13:37:27 -1033.109274* 0.0016 FIRE: 30 13:37:27 -1033.109276* 0.0014 FIRE: 31 13:37:27 -1033.109278* 0.0013 FIRE: 32 13:37:27 -1033.109280* 0.0011 FIRE: 33 13:37:27 -1033.109283* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.842145 Iterations: 221 Function evaluations: 460 Current VFE: 0.8421446941097201 Energy of Supercell: -1035.5224070782401 Unrelaxed Cell Volume: 15747.586405484355 Current Relaxed Cell Volume: 15745.805789019067 Current Relaxation Volume: 1.7806164652884036 Current Cell: [[ 2.23752832e+01 0.00000000e+00 0.00000000e+00] [-1.11876417e+01 1.93775636e+01 0.00000000e+00] [ 7.89804266e-05 -1.54668884e-05 3.63159308e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:36 -1033.170755* 0.0047 FIRE: 1 13:37:36 -1033.170757* 0.0046 FIRE: 2 13:37:36 -1033.170762* 0.0044 FIRE: 3 13:37:36 -1033.170769* 0.0040 FIRE: 4 13:37:36 -1033.170777* 0.0036 FIRE: 5 13:37:36 -1033.170786* 0.0031 FIRE: 6 13:37:36 -1033.170795* 0.0026 FIRE: 7 13:37:36 -1033.170803* 0.0021 FIRE: 8 13:37:36 -1033.170811* 0.0016 FIRE: 9 13:37:36 -1033.170817* 0.0013 FIRE: 10 13:37:36 -1033.170822* 0.0013 FIRE: 11 13:37:36 -1033.170825* 0.0013 FIRE: 12 13:37:36 -1033.170827* 0.0013 FIRE: 13 13:37:36 -1033.170828* 0.0013 FIRE: 14 13:37:36 -1033.170828* 0.0012 FIRE: 15 13:37:36 -1033.170829* 0.0012 FIRE: 16 13:37:36 -1033.170829* 0.0011 FIRE: 17 13:37:36 -1033.170830* 0.0010 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.842069 Iterations: 282 Function evaluations: 533 Current VFE: 0.8420688601329402 Energy of Supercell: -1035.5224070782401 Unrelaxed Cell Volume: 15747.586405484355 Current Relaxed Cell Volume: 15745.802683360407 Current Relaxation Volume: 1.7837221239478822 Current Cell: [[ 2.23753373e+01 0.00000000e+00 0.00000000e+00] [-1.11876688e+01 1.93776102e+01 0.00000000e+00] [ 3.71562072e-06 -2.38830904e-05 3.63157482e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:46 -1033.170830* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.842069 Iterations: 220 Function evaluations: 445 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:55 -1033.170830* 0.0010 FIRE: 1 13:37:55 -1033.170831* 0.0010 FIRE: 2 13:37:55 -1033.170831* 0.0009 FIRE: 3 13:37:55 -1033.170832* 0.0008 FIRE: 4 13:37:55 -1033.170832* 0.0007 FIRE: 5 13:37:55 -1033.170833* 0.0006 FIRE: 6 13:37:55 -1033.170834* 0.0005 FIRE: 7 13:37:55 -1033.170835* 0.0003 FIRE: 8 13:37:55 -1033.170835* 0.0003 FIRE: 9 13:37:55 -1033.170836* 0.0003 FIRE: 10 13:37:55 -1033.170837* 0.0002 FIRE: 11 13:37:55 -1033.170837* 0.0003 FIRE: 12 13:37:55 -1033.170837* 0.0004 FIRE: 13 13:37:55 -1033.170838* 0.0005 FIRE: 14 13:37:55 -1033.170838* 0.0004 FIRE: 15 13:37:55 -1033.170838* 0.0004 FIRE: 16 13:37:55 -1033.170839* 0.0003 FIRE: 17 13:37:55 -1033.170839* 0.0002 FIRE: 18 13:37:55 -1033.170840* 0.0002 FIRE: 19 13:37:55 -1033.170840* 0.0002 FIRE: 20 13:37:55 -1033.170840* 0.0002 Optimization terminated successfully. Current function value: 0.842060 Iterations: 205 Function evaluations: 474 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.8420595260768096 Vacancy Formation Energy (unrelaxed): 0.908397498826389 Unrelaxed Cell Volume: 15747.586405484355 Relaxed Cell Volume: 15745.802683360407 Relaxation Volume: 1.7837221239478822 Relaxed Cell Vector: [22.37533287883958, -11.187666432905642, 19.37760614183609, 3.8056827005714493e-06, -2.3860325904539126e-05, 36.315759281390235] Unrelaxed Cell Vector: [22.330562727394863, -11.165281363697432, 19.33883460272587, 0.0, 0.0, 36.46565623422005] Relaxed Cell: [[ 2.23753329e+01 0.00000000e+00 0.00000000e+00] [-1.11876664e+01 1.93776061e+01 0.00000000e+00] [ 3.80568270e-06 -2.38603259e-05 3.63157593e+01]] Unrelaxed Cell: [[ 22.33056273 0. 0. ] [-11.16528136 19.3388346 0. ] [ 0. 0. 36.46565623]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.90839749882565, 0.9083974988254795, 0.908397498826389] Formation Energy By Size: [0.881389571171951, 0.8649576097801628, 0.8420595260768096] Relaxation Volume By Size: [1.9658909997870069, 1.8868061183184182, 1.7837221239478822] [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: [0.9083975 0.9083975] Fitting Results: (array([9.08397499e-01, 5.05914839e-11]), 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: [0.88138957 0.86495761] Fitting Results: (array([0.84238623, 4.87541712]), 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: [1.965891 1.88680612] Fitting Results: (array([ 1.77817304, 23.46474505]), 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: [0.9083975 0.9083975] Fitting Results: (array([ 9.08397499e-01, -5.30606915e-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: [0.86495761 0.84205953] Fitting Results: (array([ 0.80311475, 13.35805689]), 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: [1.88680612 1.78372212] Fitting Results: (array([ 1.60839817, 60.13611791]), 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: [0.9083975 0.9083975 0.9083975] Fitting Results: (array([ 9.08397499e-01, -1.18094835e-10]), array([2.80790801e-25]), 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: [0.88138957 0.86495761 0.84205953] Fitting Results: (array([0.82478092, 7.33762201]), array([5.98189508e-05]), 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: [1.965891 1.88680612 1.78372212] Fitting Results: (array([ 1.70206338, 34.10912415]), array([0.00111797]), 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: [0.9083975 0.9083975 0.9083975] Fitting Results: (array([ 9.08397499e-01, -3.64754658e-09, 1.50461017e-08]), 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: [0.88138957 0.86495761 0.84205953] Fitting Results: (array([ 0.76194304, 58.85280017, -219.60991913]), 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: [1.965891 1.88680612 1.78372212] Fitting Results: (array([ 1.43040838, 256.81483325, -949.39752725]), 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: [0.9083975 0.9083975 0.9083975] Fitting Results: (array([ 9.08397499e-01, -1.95245101e-09, 3.52719201e-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: [0.88138957 0.86495761 0.84205953] Fitting Results: (array([ 0.77324043, 34.11152115, -514.82195662]), 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: [1.965891 1.88680612 1.78372212] Fitting Results: (array([ 1.47924821e+00, 1.49855597e+02, -2.22563122e+03]), 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: [0.9083975 0.9083975 0.9083975] Fitting Results: (array([ 9.08397499e-01, -1.39298370e-09, 1.14301178e-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: [0.88138957 0.86495761 0.84205953] Fitting Results: (array([ 7.80596703e-01, 2.59456472e+01, -1.66831734e+03]), 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: [1.965891 1.88680612 1.78372212] Fitting Results: (array([ 1.51105019e+00, 1.14553638e+02, -7.21231702e+03]), 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: [[0.9083974988252452, 0.9083974988279361], [0.9083974988264517], [0.9083974988307566], [0.9083974988299823], [0.9083974988294788]] Formation Energy Fits By Size: [[0.8423862342419923, 0.8031147537939409], [0.8247809249164274], [0.7619430404209844], [0.7732404281020044], [0.780596703078316]] Relaxation Volume Fits By Size: [[1.7781730393780493, 1.6083981650184667], [1.7020633754512418], [1.4304083773834209], [1.4792482110809015], [1.5110501866012762]] [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" 0.9083974988279361 "source-unit" "eV" "source-std-uncert-value" 9.334056130683593e-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" [ "hcp" ] } "host-a" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "host-b" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "host-c" { "source-value" 5.2093794620314355 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5095078820382417 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.2093794620314355 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" 0.8031147537939409 "source-unit" "eV" "source-std-uncert-value" 0.0411717144310204 } "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" [ "hcp" ] } "host-a" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "host-b" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "host-c" { "source-value" 5.2093794620314355 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5095078820382417 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.2093794620314355 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.6083981650184667 "source-unit" "angstrom^3" "source-std-uncert-value" 0.17799781263529987 } "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" [ "hcp" ] } "host-a" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "host-b" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "host-c" { "source-value" 5.2093794620314355 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } ]