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: Pt fcc MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002 [3.9173715263605122] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.66948611 0. 0. ] [ 0. 15.66948611 0. ] [ 0. 0. 15.66948611]] Unrelaxed Cell Vector: [15.669486105442049, 0.0, 15.669486105442049, 0.0, 0.0, 15.669486105442049] Unrelaxed Cell Energy: -1477.1200004980333 Energy of Unrelaxed Cell With Vacancy: -1477.1200004980333 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:06 -1469.678597* 0.4122 FIRE: 1 18:58:06 -1469.707754* 0.3687 FIRE: 2 18:58:06 -1469.754020* 0.2868 FIRE: 3 18:58:06 -1469.799152* 0.1761 FIRE: 4 18:58:06 -1469.827308* 0.0627 FIRE: 5 18:58:06 -1469.832854* 0.0686 FIRE: 6 18:58:06 -1469.833514* 0.0658 FIRE: 7 18:58:06 -1469.834742* 0.0602 FIRE: 8 18:58:06 -1469.836368* 0.0522 FIRE: 9 18:58:06 -1469.838171* 0.0419 FIRE: 10 18:58:06 -1469.839918* 0.0344 FIRE: 11 18:58:06 -1469.841396* 0.0280 FIRE: 12 18:58:06 -1469.842459* 0.0209 FIRE: 13 18:58:06 -1469.843098* 0.0134 FIRE: 14 18:58:06 -1469.843276* 0.0243 FIRE: 15 18:58:06 -1469.843300* 0.0239 FIRE: 16 18:58:06 -1469.843346* 0.0233 FIRE: 17 18:58:06 -1469.843412* 0.0224 FIRE: 18 18:58:06 -1469.843495* 0.0212 FIRE: 19 18:58:06 -1469.843590* 0.0197 FIRE: 20 18:58:06 -1469.843692* 0.0180 FIRE: 21 18:58:06 -1469.843796* 0.0161 FIRE: 22 18:58:06 -1469.843909* 0.0137 FIRE: 23 18:58:06 -1469.844024* 0.0109 FIRE: 24 18:58:06 -1469.844131* 0.0077 FIRE: 25 18:58:06 -1469.844221* 0.0052 FIRE: 26 18:58:06 -1469.844290* 0.0056 FIRE: 27 18:58:06 -1469.844337* 0.0071 FIRE: 28 18:58:06 -1469.844372* 0.0078 FIRE: 29 18:58:06 -1469.844404* 0.0076 FIRE: 30 18:58:06 -1469.844438* 0.0082 FIRE: 31 18:58:06 -1469.844461* 0.0074 FIRE: 32 18:58:06 -1469.844464* 0.0072 FIRE: 33 18:58:06 -1469.844470* 0.0069 FIRE: 34 18:58:06 -1469.844477* 0.0064 FIRE: 35 18:58:06 -1469.844486* 0.0058 FIRE: 36 18:58:06 -1469.844496* 0.0050 FIRE: 37 18:58:06 -1469.844505* 0.0042 FIRE: 38 18:58:06 -1469.844513* 0.0033 FIRE: 39 18:58:06 -1469.844520* 0.0022 FIRE: 40 18:58:06 -1469.844525* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499505 Iterations: 313 Function evaluations: 590 Current VFE: 1.4995047635256924 Energy of Supercell: -1477.1200004980333 Unrelaxed Cell Volume: 3847.3727166843582 Current Relaxed Cell Volume: 3842.304836544187 Current Relaxation Volume: 5.067880140171383 Current Cell: [[1.56626026e+01 0.00000000e+00 0.00000000e+00] [1.73085028e-05 1.56626030e+01 0.00000000e+00] [2.55246355e-05 7.47016630e-05 1.56626033e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:17 -1469.850496* 0.0035 FIRE: 1 18:58:17 -1469.850498* 0.0031 FIRE: 2 18:58:17 -1469.850503* 0.0023 FIRE: 3 18:58:17 -1469.850507* 0.0015 FIRE: 4 18:58:17 -1469.850510* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499490 Iterations: 199 Function evaluations: 402 Current VFE: 1.4994901915511036 Energy of Supercell: -1477.1200004980333 Unrelaxed Cell Volume: 3847.3727166843582 Current Relaxed Cell Volume: 3842.2961914541397 Current Relaxation Volume: 5.076525230218522 Current Cell: [[1.56625909e+01 0.00000000e+00 0.00000000e+00] [2.40714917e-05 1.56625930e+01 0.00000000e+00] [2.38715413e-05 2.57116210e-06 1.56625898e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:24 -1469.850510* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499490 Iterations: 202 Function evaluations: 406 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:33 -1469.850510* 0.0009 FIRE: 1 18:58:33 -1469.850511* 0.0008 FIRE: 2 18:58:33 -1469.850511* 0.0007 FIRE: 3 18:58:33 -1469.850512* 0.0005 FIRE: 4 18:58:33 -1469.850512* 0.0004 FIRE: 5 18:58:33 -1469.850512* 0.0002 FIRE: 6 18:58:33 -1469.850512* 0.0002 FIRE: 7 18:58:33 -1469.850512* 0.0002 FIRE: 8 18:58:33 -1469.850512* 0.0002 FIRE: 9 18:58:33 -1469.850512* 0.0001 FIRE: 10 18:58:33 -1469.850513* 0.0001 FIRE: 11 18:58:33 -1469.850513* 0.0001 FIRE: 12 18:58:33 -1469.850513* 0.0001 FIRE: 13 18:58:33 -1469.850513* 0.0000 FIRE: 14 18:58:33 -1469.850513* 0.0001 FIRE: 15 18:58:33 -1469.850513* 0.0001 FIRE: 16 18:58:33 -1469.850513* 0.0001 FIRE: 17 18:58:33 -1469.850513* 0.0001 FIRE: 18 18:58:33 -1469.850513* 0.0001 FIRE: 19 18:58:33 -1469.850513* 0.0001 FIRE: 20 18:58:33 -1469.850513* 0.0000 Optimization terminated successfully. Current function value: 1.499488 Iterations: 290 Function evaluations: 582 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4994879622158805 Vacancy Formation Energy (unrelaxed): 1.6714037341780568 Unrelaxed Cell Volume: 3847.3727166843582 Relaxed Cell Volume: 3842.2961914541397 Relaxation Volume: 5.076525230218522 Relaxed Cell Vector: [15.662588145520102, 2.593766721073129e-07, 15.662587802983982, 5.522659456171118e-07, 5.244883453289107e-06, 15.662588218193555] Unrelaxed Cell Vector: [15.669486105442049, 0.0, 15.669486105442049, 0.0, 0.0, 15.669486105442049] Relaxed Cell: [[1.56625881e+01 0.00000000e+00 0.00000000e+00] [2.59376672e-07 1.56625878e+01 0.00000000e+00] [5.52265946e-07 5.24488345e-06 1.56625882e+01]] Unrelaxed Cell: [[15.66948611 0. 0. ] [ 0. 15.66948611 0. ] [ 0. 0. 15.66948611]] Supercell Size: 5 Unrelaxed Cell: [[19.58685763 0. 0. ] [ 0. 19.58685763 0. ] [ 0. 0. 19.58685763]] Unrelaxed Cell Vector: [19.586857631802562, 0.0, 19.586857631802562, 0.0, 0.0, 19.586857631802562] Unrelaxed Cell Energy: -2885.000000972644 Energy of Unrelaxed Cell With Vacancy: -2885.000000972644 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:38 -2877.558597* 0.4122 FIRE: 1 18:58:38 -2877.587754* 0.3687 FIRE: 2 18:58:38 -2877.634024* 0.2868 FIRE: 3 18:58:38 -2877.679182* 0.1762 FIRE: 4 18:58:38 -2877.707438* 0.0631 FIRE: 5 18:58:38 -2877.713239* 0.0677 FIRE: 6 18:58:38 -2877.713918* 0.0649 FIRE: 7 18:58:38 -2877.715185* 0.0593 FIRE: 8 18:58:38 -2877.716868* 0.0512 FIRE: 9 18:58:38 -2877.718750* 0.0436 FIRE: 10 18:58:38 -2877.720596* 0.0351 FIRE: 11 18:58:38 -2877.722195* 0.0278 FIRE: 12 18:58:38 -2877.723405* 0.0206 FIRE: 13 18:58:38 -2877.724237* 0.0123 FIRE: 14 18:58:38 -2877.724651* 0.0252 FIRE: 15 18:58:38 -2877.724782* 0.0349 FIRE: 16 18:58:38 -2877.724828* 0.0344 FIRE: 17 18:58:38 -2877.724918* 0.0333 FIRE: 18 18:58:38 -2877.725046* 0.0317 FIRE: 19 18:58:38 -2877.725204* 0.0296 FIRE: 20 18:58:38 -2877.725381* 0.0270 FIRE: 21 18:58:38 -2877.725568* 0.0241 FIRE: 22 18:58:38 -2877.725753* 0.0208 FIRE: 23 18:58:38 -2877.725943* 0.0169 FIRE: 24 18:58:38 -2877.726125* 0.0123 FIRE: 25 18:58:38 -2877.726280* 0.0077 FIRE: 26 18:58:38 -2877.726395* 0.0059 FIRE: 27 18:58:38 -2877.726471* 0.0081 FIRE: 28 18:58:38 -2877.726525* 0.0095 FIRE: 29 18:58:38 -2877.726582* 0.0116 FIRE: 30 18:58:38 -2877.726664* 0.0131 FIRE: 31 18:58:38 -2877.726768* 0.0125 FIRE: 32 18:58:38 -2877.726864* 0.0097 FIRE: 33 18:58:38 -2877.726900* 0.0058 FIRE: 34 18:58:39 -2877.726904* 0.0057 FIRE: 35 18:58:39 -2877.726910* 0.0054 FIRE: 36 18:58:39 -2877.726920* 0.0050 FIRE: 37 18:58:39 -2877.726930* 0.0045 FIRE: 38 18:58:39 -2877.726940* 0.0038 FIRE: 39 18:58:39 -2877.726949* 0.0031 FIRE: 40 18:58:39 -2877.726956* 0.0024 FIRE: 41 18:58:39 -2877.726961* 0.0016 FIRE: 42 18:58:39 -2877.726964* 0.0011 FIRE: 43 18:58:39 -2877.726964* 0.0014 FIRE: 44 18:58:39 -2877.726964* 0.0014 FIRE: 45 18:58:39 -2877.726965* 0.0013 FIRE: 46 18:58:39 -2877.726965* 0.0013 FIRE: 47 18:58:39 -2877.726966* 0.0012 FIRE: 48 18:58:39 -2877.726966* 0.0011 FIRE: 49 18:58:39 -2877.726967* 0.0010 FIRE: 50 18:58:39 -2877.726968* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499978 Iterations: 388 Function evaluations: 704 Current VFE: 1.49997776381133 Energy of Supercell: -2885.000000972644 Unrelaxed Cell Volume: 7514.399837274143 Current Relaxed Cell Volume: 7509.341353917631 Current Relaxation Volume: 5.058483356511715 Current Cell: [[ 1.95824614e+01 0.00000000e+00 0.00000000e+00] [-1.40725681e-06 1.95824616e+01 0.00000000e+00] [ 5.69740321e-07 -4.94669411e-06 1.95824616e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:47 -2877.730023* 0.0027 FIRE: 1 18:58:47 -2877.730025* 0.0024 FIRE: 2 18:58:47 -2877.730027* 0.0018 FIRE: 3 18:58:47 -2877.730030* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499971 Iterations: 136 Function evaluations: 319 Current VFE: 1.4999714171513006 Energy of Supercell: -2885.000000972644 Unrelaxed Cell Volume: 7514.399837274143 Current Relaxed Cell Volume: 7509.337327459365 Current Relaxation Volume: 5.062509814777513 Current Cell: [[ 1.95824576e+01 0.00000000e+00 0.00000000e+00] [-1.43329184e-06 1.95824584e+01 0.00000000e+00] [ 5.81831068e-07 -4.84899052e-06 1.95824581e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:51 -2877.730030* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499971 Iterations: 128 Function evaluations: 305 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:57 -2877.730030* 0.0009 FIRE: 1 18:58:57 -2877.730030* 0.0008 FIRE: 2 18:58:57 -2877.730030* 0.0006 FIRE: 3 18:58:57 -2877.730031* 0.0004 FIRE: 4 18:58:57 -2877.730032* 0.0003 FIRE: 5 18:58:57 -2877.730032* 0.0002 FIRE: 6 18:58:57 -2877.730032* 0.0004 FIRE: 7 18:58:57 -2877.730032* 0.0005 FIRE: 8 18:58:57 -2877.730032* 0.0005 FIRE: 9 18:58:57 -2877.730032* 0.0005 FIRE: 10 18:58:57 -2877.730032* 0.0004 FIRE: 11 18:58:57 -2877.730032* 0.0004 FIRE: 12 18:58:57 -2877.730032* 0.0003 FIRE: 13 18:58:57 -2877.730032* 0.0002 FIRE: 14 18:58:57 -2877.730032* 0.0002 FIRE: 15 18:58:57 -2877.730032* 0.0001 FIRE: 16 18:58:57 -2877.730032* 0.0001 FIRE: 17 18:58:57 -2877.730032* 0.0001 FIRE: 18 18:58:57 -2877.730032* 0.0001 FIRE: 19 18:58:57 -2877.730032* 0.0001 FIRE: 20 18:58:57 -2877.730032* 0.0001 Optimization terminated successfully. Current function value: 1.499969 Iterations: 168 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.499968546881064 Vacancy Formation Energy (unrelaxed): 1.6714037341766925 Unrelaxed Cell Volume: 7514.399837274143 Relaxed Cell Volume: 7509.337327459365 Relaxation Volume: 5.062509814777513 Relaxed Cell Vector: [19.58245578624187, -1.4482471193008296e-06, 19.582456055285924, 5.961990097793695e-07, -4.787596800670318e-06, 19.582455873623537] Unrelaxed Cell Vector: [19.586857631802562, 0.0, 19.586857631802562, 0.0, 0.0, 19.586857631802562] Relaxed Cell: [[ 1.95824558e+01 0.00000000e+00 0.00000000e+00] [-1.44824712e-06 1.95824561e+01 0.00000000e+00] [ 5.96199010e-07 -4.78759680e-06 1.95824559e+01]] Unrelaxed Cell: [[19.58685763 0. 0. ] [ 0. 19.58685763 0. ] [ 0. 0. 19.58685763]] Supercell Size: 6 Unrelaxed Cell: [[23.50422916 0. 0. ] [ 0. 23.50422916 0. ] [ 0. 0. 23.50422916]] Unrelaxed Cell Vector: [23.504229158163074, 0.0, 23.504229158163074, 0.0, 0.0, 23.504229158163074] Unrelaxed Cell Energy: -4985.280001680632 Energy of Unrelaxed Cell With Vacancy: -4985.280001680632 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:09 -4977.838598* 0.4122 FIRE: 1 18:59:09 -4977.867755* 0.3687 FIRE: 2 18:59:09 -4977.914025* 0.2868 FIRE: 3 18:59:09 -4977.959183* 0.1762 FIRE: 4 18:59:09 -4977.987441* 0.0631 FIRE: 5 18:59:09 -4977.993249* 0.0677 FIRE: 6 18:59:09 -4977.993929* 0.0648 FIRE: 7 18:59:09 -4977.995197* 0.0593 FIRE: 8 18:59:09 -4977.996885* 0.0512 FIRE: 9 18:59:09 -4977.998773* 0.0437 FIRE: 10 18:59:09 -4978.000628* 0.0352 FIRE: 11 18:59:09 -4978.002243* 0.0278 FIRE: 12 18:59:09 -4978.003476* 0.0206 FIRE: 13 18:59:09 -4978.004348* 0.0131 FIRE: 14 18:59:09 -4978.004827* 0.0253 FIRE: 15 18:59:09 -4978.005051* 0.0351 FIRE: 16 18:59:09 -4978.005101* 0.0345 FIRE: 17 18:59:09 -4978.005196* 0.0335 FIRE: 18 18:59:09 -4978.005331* 0.0319 FIRE: 19 18:59:09 -4978.005499* 0.0298 FIRE: 20 18:59:09 -4978.005688* 0.0272 FIRE: 21 18:59:09 -4978.005888* 0.0243 FIRE: 22 18:59:09 -4978.006089* 0.0211 FIRE: 23 18:59:09 -4978.006299* 0.0171 FIRE: 24 18:59:09 -4978.006504* 0.0126 FIRE: 25 18:59:09 -4978.006689* 0.0079 FIRE: 26 18:59:09 -4978.006842* 0.0066 FIRE: 27 18:59:09 -4978.006963* 0.0088 FIRE: 28 18:59:09 -4978.007070* 0.0102 FIRE: 29 18:59:09 -4978.007190* 0.0109 FIRE: 30 18:59:09 -4978.007343* 0.0124 FIRE: 31 18:59:09 -4978.007525* 0.0118 FIRE: 32 18:59:09 -4978.007699* 0.0088 FIRE: 33 18:59:09 -4978.007803* 0.0048 FIRE: 34 18:59:09 -4978.007797* 0.0057 FIRE: 35 18:59:09 -4978.007804* 0.0054 FIRE: 36 18:59:09 -4978.007816* 0.0050 FIRE: 37 18:59:09 -4978.007832* 0.0043 FIRE: 38 18:59:09 -4978.007848* 0.0035 FIRE: 39 18:59:10 -4978.007863* 0.0026 FIRE: 40 18:59:10 -4978.007874* 0.0017 FIRE: 41 18:59:10 -4978.007880* 0.0016 FIRE: 42 18:59:10 -4978.007883* 0.0021 FIRE: 43 18:59:10 -4978.007884* 0.0023 FIRE: 44 18:59:10 -4978.007885* 0.0022 FIRE: 45 18:59:10 -4978.007886* 0.0022 FIRE: 46 18:59:10 -4978.007887* 0.0021 FIRE: 47 18:59:10 -4978.007888* 0.0019 FIRE: 48 18:59:10 -4978.007890* 0.0017 FIRE: 49 18:59:10 -4978.007892* 0.0015 FIRE: 50 18:59:10 -4978.007894* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500339 Iterations: 432 Function evaluations: 780 Current VFE: 1.500338604371791 Energy of Supercell: -4985.280001680632 Unrelaxed Cell Volume: 12984.882918809706 Current Relaxed Cell Volume: 12979.825560894322 Current Relaxation Volume: 5.057357915384273 Current Cell: [[ 2.35011775e+01 0.00000000e+00 0.00000000e+00] [ 5.33394000e-09 2.35011773e+01 0.00000000e+00] [-8.06455108e-08 -6.28351318e-07 2.35011771e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:31 -4978.009663* 0.0019 FIRE: 1 18:59:31 -4978.009665* 0.0017 FIRE: 2 18:59:31 -4978.009667* 0.0012 FIRE: 3 18:59:31 -4978.009669* 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500333 Iterations: 152 Function evaluations: 334 Current VFE: 1.5003325388761368 Energy of Supercell: -4985.280001680632 Unrelaxed Cell Volume: 12984.882918809706 Current Relaxed Cell Volume: 12979.82363794582 Current Relaxation Volume: 5.05928086388667 Current Cell: [[ 2.35011764e+01 0.00000000e+00 0.00000000e+00] [ 5.54675965e-09 2.35011761e+01 0.00000000e+00] [-8.24686220e-08 -6.34050254e-07 2.35011759e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:42 -4978.009669* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500333 Iterations: 113 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:47 -4978.009669* 0.0006 FIRE: 1 18:59:47 -4978.009669* 0.0006 FIRE: 2 18:59:47 -4978.009670* 0.0005 FIRE: 3 18:59:47 -4978.009671* 0.0004 FIRE: 4 18:59:47 -4978.009671* 0.0003 FIRE: 5 18:59:47 -4978.009672* 0.0002 FIRE: 6 18:59:47 -4978.009672* 0.0002 FIRE: 7 18:59:47 -4978.009672* 0.0002 FIRE: 8 18:59:47 -4978.009672* 0.0002 FIRE: 9 18:59:47 -4978.009672* 0.0002 FIRE: 10 18:59:47 -4978.009672* 0.0001 FIRE: 11 18:59:47 -4978.009672* 0.0001 FIRE: 12 18:59:47 -4978.009672* 0.0001 FIRE: 13 18:59:47 -4978.009672* 0.0001 FIRE: 14 18:59:47 -4978.009672* 0.0001 FIRE: 15 18:59:47 -4978.009672* 0.0000 FIRE: 16 18:59:47 -4978.009672* 0.0000 FIRE: 17 18:59:47 -4978.009672* 0.0000 FIRE: 18 18:59:47 -4978.009672* 0.0000 FIRE: 19 18:59:47 -4978.009672* 0.0001 FIRE: 20 18:59:47 -4978.009672* 0.0001 Optimization terminated successfully. Current function value: 1.500329 Iterations: 157 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5003292204082754 Vacancy Formation Energy (unrelaxed): 1.6714037341771473 Unrelaxed Cell Volume: 12984.882918809706 Relaxed Cell Volume: 12979.82363794582 Relaxation Volume: 5.05928086388667 Relaxed Cell Vector: [23.50117548756129, 5.480166397115684e-09, 23.50117533202721, -8.440454111581182e-08, -6.553097207176285e-07, 23.501176345251444] Unrelaxed Cell Vector: [23.504229158163074, 0.0, 23.504229158163074, 0.0, 0.0, 23.504229158163074] Relaxed Cell: [[ 2.35011755e+01 0.00000000e+00 0.00000000e+00] [ 5.48016640e-09 2.35011753e+01 0.00000000e+00] [-8.44045411e-08 -6.55309721e-07 2.35011763e+01]] Unrelaxed Cell: [[23.50422916 0. 0. ] [ 0. 23.50422916 0. ] [ 0. 0. 23.50422916]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6714037341780568, 1.6714037341766925, 1.6714037341771473] Formation Energy By Size: [1.4994879622158805, 1.499968546881064, 1.5003292204082754] Relaxation Volume By Size: [5.076525230218522, 5.062509814777513, 5.05928086388667] [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: [1.67140373 1.67140373] Fitting Results: (array([1.67140373e+00, 1.78897871e-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: [1.49948796 1.49996855] Fitting Results: (array([ 1.50047277, -0.0630275 ]), 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: [5.07652523 5.06250981] Fitting Results: (array([5.04780512, 1.83808727]), 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: [1.67140373 1.67140373] Fitting Results: (array([ 1.67140373e+00, -1.34910626e-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: [1.49996855 1.50032922] Fitting Results: (array([ 1.50082465, -0.10701302]), 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: [5.06250981 5.05928086] Fitting Results: (array([5.05484549, 0.95804037]), 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: [1.67140373 1.67140373 1.67140373] Fitting Results: (array([1.67140373e+00, 9.91063489e-11]), array([3.41656494e-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: [1.49948796 1.49996855 1.50032922] Fitting Results: (array([ 1.50062753, -0.07421293]), array([6.71106961e-09]), 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: [5.07652523 5.06250981 5.05928086] Fitting Results: (array([5.05090155, 1.61429316]), array([2.68648096e-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: [1.67140373 1.67140373 1.67140373] Fitting Results: (array([ 1.67140373e+00, -1.49606932e-09, 5.53788956e-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: [1.49948796 1.49996855 1.50032922] Fitting Results: (array([ 1.50110895, -0.29778088, 0.77614939]), 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: [5.07652523 5.06250981 5.05928086] Fitting Results: (array([ 5.06053374, -2.85877547, 15.52892288]), 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: [1.67140373 1.67140373 1.67140373] Fitting Results: (array([ 1.67140373e+00, -7.42835982e-10, 1.07047748e-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: [1.49948796 1.49996855 1.50032922] Fitting Results: (array([ 1.50102616, -0.1922133 , 1.50030158]), 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: [5.07652523 5.06250981 5.05928086] Fitting Results: (array([ 5.05887715, -0.74661666, 30.01750402]), 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: [1.67140373 1.67140373 1.67140373] Fitting Results: (array([ 1.67140373e+00, -4.95411977e-10, 2.85429535e-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: [1.49948796 1.49996855 1.50032922] Fitting Results: (array([ 1.50097281, -0.15753619, 4.00036797]), 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: [5.07652523 5.06250981 5.05928086] Fitting Results: (array([ 5.05780986e+00, -5.28092824e-02, 8.00379493e+01]), 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: [[1.6714037341752603, 1.671403734177772], [1.6714037341763655], [1.6714037341798016], [1.6714037341792105], [1.6714037341788288]] Formation Energy Fits By Size: [[1.500472766857649, 1.500824651077522], [1.5006275294135523], [1.5011089548843066], [1.5010261567839733], [1.5009728128543098]] Relaxation Volume Fits By Size: [[5.047805116609895, 5.0548454917838646], [5.050901551161103], [5.060533741924421], [5.05887714678001], [5.057809860278164]] [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" 1.671403734177772 "source-unit" "eV" "source-std-uncert-value" 3.318467861391293e-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" 3.9173715263605122 "source-unit" "angstrom" } "host-b" { "source-value" 3.9173715263605122 "source-unit" "angstrom" } "host-c" { "source-value" 3.9173715263605122 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.770000001945303 "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" 3.9173715263605122 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9173715263605122 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9173715263605122 "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" [ "Pt" ] } } { "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" 1.500824651077522 "source-unit" "eV" "source-std-uncert-value" 0.00028432317313427835 } "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" 3.9173715263605122 "source-unit" "angstrom" } "host-b" { "source-value" 3.9173715263605122 "source-unit" "angstrom" } "host-c" { "source-value" 3.9173715263605122 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.770000001945303 "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" 3.9173715263605122 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9173715263605122 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9173715263605122 "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" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.0548454917838646 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005726840104308179 } "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" 3.9173715263605122 "source-unit" "angstrom" } "host-b" { "source-value" 3.9173715263605122 "source-unit" "angstrom" } "host-c" { "source-value" 3.9173715263605122 "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" [ "Pt" ] } } ]