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 Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 [3.917386054992676] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.66954422 0. 0. ] [ 0. 15.66954422 0. ] [ 0. 0. 15.66954422]] Unrelaxed Cell Vector: [15.669544219970703, 0.0, 15.669544219970703, 0.0, 0.0, 15.669544219970703] Unrelaxed Cell Energy: -1477.0646294666071 Energy of Unrelaxed Cell With Vacancy: -1477.0646294666071 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:41 -1469.880476* 0.6169 FIRE: 1 18:32:41 -1469.928595* 0.5264 FIRE: 2 18:32:41 -1469.996564* 0.3598 FIRE: 3 18:32:41 -1470.046981* 0.1435 FIRE: 4 18:32:41 -1470.058977* 0.1354 FIRE: 5 18:32:41 -1470.060453* 0.1298 FIRE: 6 18:32:41 -1470.063135* 0.1189 FIRE: 7 18:32:41 -1470.066540* 0.1034 FIRE: 8 18:32:41 -1470.070082* 0.0840 FIRE: 9 18:32:41 -1470.073205* 0.0619 FIRE: 10 18:32:41 -1470.075520* 0.0388 FIRE: 11 18:32:41 -1470.076932* 0.0396 FIRE: 12 18:32:41 -1470.077713* 0.0570 FIRE: 13 18:32:41 -1470.078168* 0.0675 FIRE: 14 18:32:41 -1470.078690* 0.0685 FIRE: 15 18:32:41 -1470.079467* 0.0578 FIRE: 16 18:32:41 -1470.080272* 0.0349 FIRE: 17 18:32:41 -1470.080531* 0.0174 FIRE: 18 18:32:41 -1470.080608* 0.0169 FIRE: 19 18:32:41 -1470.080752* 0.0160 FIRE: 20 18:32:41 -1470.080946* 0.0157 FIRE: 21 18:32:41 -1470.081167* 0.0152 FIRE: 22 18:32:41 -1470.081390* 0.0145 FIRE: 23 18:32:41 -1470.081591* 0.0136 FIRE: 24 18:32:41 -1470.081756* 0.0122 FIRE: 25 18:32:41 -1470.081883* 0.0102 FIRE: 26 18:32:41 -1470.081959* 0.0081 FIRE: 27 18:32:41 -1470.081983* 0.0088 FIRE: 28 18:32:41 -1470.081987* 0.0087 FIRE: 29 18:32:41 -1470.081993* 0.0085 FIRE: 30 18:32:41 -1470.082001* 0.0082 FIRE: 31 18:32:41 -1470.082012* 0.0079 FIRE: 32 18:32:41 -1470.082024* 0.0074 FIRE: 33 18:32:41 -1470.082036* 0.0069 FIRE: 34 18:32:41 -1470.082048* 0.0062 FIRE: 35 18:32:41 -1470.082061* 0.0055 FIRE: 36 18:32:41 -1470.082072* 0.0045 FIRE: 37 18:32:41 -1470.082081* 0.0033 FIRE: 38 18:32:41 -1470.082087* 0.0020 FIRE: 39 18:32:41 -1470.082090* 0.0022 FIRE: 40 18:32:41 -1470.082092* 0.0025 FIRE: 41 18:32:41 -1470.082092* 0.0025 FIRE: 42 18:32:41 -1470.082093* 0.0024 FIRE: 43 18:32:41 -1470.082094* 0.0023 FIRE: 44 18:32:41 -1470.082095* 0.0022 FIRE: 45 18:32:41 -1470.082096* 0.0020 FIRE: 46 18:32:41 -1470.082098* 0.0019 FIRE: 47 18:32:41 -1470.082100* 0.0016 FIRE: 48 18:32:41 -1470.082101* 0.0014 FIRE: 49 18:32:41 -1470.082103* 0.0011 FIRE: 50 18:32:41 -1470.082104* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.207267 Iterations: 198 Function evaluations: 416 Current VFE: 1.207267452736005 Energy of Supercell: -1477.0646294666071 Unrelaxed Cell Volume: 3847.4155239110396 Current Relaxed Cell Volume: 3842.517616466354 Current Relaxation Volume: 4.897907444685643 Current Cell: [[1.56628924e+01 0.00000000e+00 0.00000000e+00] [1.83039897e-06 1.56628921e+01 0.00000000e+00] [3.07380887e-05 9.25457418e-05 1.56628918e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:44 -1470.087578* 0.0032 FIRE: 1 18:32:44 -1470.087580* 0.0027 FIRE: 2 18:32:44 -1470.087583* 0.0017 FIRE: 3 18:32:44 -1470.087585* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.207261 Iterations: 215 Function evaluations: 427 Current VFE: 1.2072607717695973 Energy of Supercell: -1477.0646294666071 Unrelaxed Cell Volume: 3847.4155239110396 Current Relaxed Cell Volume: 3842.5148849314987 Current Relaxation Volume: 4.900638979540872 Current Cell: [[ 1.56628884e+01 0.00000000e+00 0.00000000e+00] [ 3.46753136e-06 1.56628883e+01 0.00000000e+00] [ 2.13083568e-07 -3.70534056e-07 1.56628885e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:50 -1470.087585* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.207261 Iterations: 122 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:54 -1470.087585* 0.0008 FIRE: 1 18:32:54 -1470.087585* 0.0007 FIRE: 2 18:32:54 -1470.087586* 0.0006 FIRE: 3 18:32:54 -1470.087586* 0.0005 FIRE: 4 18:32:54 -1470.087587* 0.0004 FIRE: 5 18:32:54 -1470.087587* 0.0002 FIRE: 6 18:32:54 -1470.087587* 0.0003 FIRE: 7 18:32:54 -1470.087587* 0.0003 FIRE: 8 18:32:54 -1470.087587* 0.0003 FIRE: 9 18:32:54 -1470.087587* 0.0003 FIRE: 10 18:32:54 -1470.087587* 0.0002 FIRE: 11 18:32:54 -1470.087587* 0.0002 FIRE: 12 18:32:54 -1470.087587* 0.0002 FIRE: 13 18:32:54 -1470.087587* 0.0001 FIRE: 14 18:32:54 -1470.087587* 0.0001 FIRE: 15 18:32:54 -1470.087587* 0.0001 FIRE: 16 18:32:54 -1470.087587* 0.0000 FIRE: 17 18:32:54 -1470.087587* 0.0001 FIRE: 18 18:32:54 -1470.087587* 0.0001 FIRE: 19 18:32:54 -1470.087587* 0.0001 FIRE: 20 18:32:54 -1470.087587* 0.0001 Optimization terminated successfully. Current function value: 1.207259 Iterations: 167 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.207258592530934 Vacancy Formation Energy (unrelaxed): 1.4143693143284963 Unrelaxed Cell Volume: 3847.4155239110396 Relaxed Cell Volume: 3842.5148849314987 Relaxation Volume: 4.900638979540872 Relaxed Cell Vector: [15.66288728569037, 3.4021652514142047e-06, 15.66288711290237, 2.2173438254865037e-07, -3.6959446524274605e-07, 15.66288710020951] Unrelaxed Cell Vector: [15.669544219970703, 0.0, 15.669544219970703, 0.0, 0.0, 15.669544219970703] Relaxed Cell: [[ 1.56628873e+01 0.00000000e+00 0.00000000e+00] [ 3.40216525e-06 1.56628871e+01 0.00000000e+00] [ 2.21734383e-07 -3.69594465e-07 1.56628871e+01]] Unrelaxed Cell: [[15.66954422 0. 0. ] [ 0. 15.66954422 0. ] [ 0. 0. 15.66954422]] Supercell Size: 5 Unrelaxed Cell: [[19.58693027 0. 0. ] [ 0. 19.58693027 0. ] [ 0. 0. 19.58693027]] Unrelaxed Cell Vector: [19.58693027496338, 0.0, 19.58693027496338, 0.0, 0.0, 19.58693027496338] Unrelaxed Cell Energy: -2884.8918544266985 Energy of Unrelaxed Cell With Vacancy: -2884.8918544266985 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:01 -2877.707701* 0.6169 FIRE: 1 18:33:01 -2877.755820* 0.5264 FIRE: 2 18:33:01 -2877.823790* 0.3598 FIRE: 3 18:33:01 -2877.874211* 0.1435 FIRE: 4 18:33:01 -2877.886223* 0.1353 FIRE: 5 18:33:01 -2877.887702* 0.1298 FIRE: 6 18:33:01 -2877.890392* 0.1189 FIRE: 7 18:33:01 -2877.893811* 0.1034 FIRE: 8 18:33:01 -2877.897376* 0.0840 FIRE: 9 18:33:01 -2877.900532* 0.0620 FIRE: 10 18:33:01 -2877.902894* 0.0390 FIRE: 11 18:33:01 -2877.904372* 0.0396 FIRE: 12 18:33:01 -2877.905248* 0.0571 FIRE: 13 18:33:01 -2877.905838* 0.0678 FIRE: 14 18:33:01 -2877.906552* 0.0689 FIRE: 15 18:33:01 -2877.907601* 0.0585 FIRE: 16 18:33:01 -2877.908760* 0.0357 FIRE: 17 18:33:01 -2877.909406* 0.0145 FIRE: 18 18:33:01 -2877.909480* 0.0144 FIRE: 19 18:33:01 -2877.909620* 0.0142 FIRE: 20 18:33:01 -2877.909809* 0.0138 FIRE: 21 18:33:01 -2877.910025* 0.0133 FIRE: 22 18:33:01 -2877.910244* 0.0125 FIRE: 23 18:33:01 -2877.910446* 0.0114 FIRE: 24 18:33:01 -2877.910616* 0.0100 FIRE: 25 18:33:01 -2877.910759* 0.0080 FIRE: 26 18:33:01 -2877.910865* 0.0070 FIRE: 27 18:33:01 -2877.910930* 0.0077 FIRE: 28 18:33:01 -2877.910959* 0.0075 FIRE: 29 18:33:01 -2877.910963* 0.0074 FIRE: 30 18:33:01 -2877.910971* 0.0071 FIRE: 31 18:33:01 -2877.910983* 0.0067 FIRE: 32 18:33:01 -2877.910997* 0.0062 FIRE: 33 18:33:01 -2877.911012* 0.0055 FIRE: 34 18:33:01 -2877.911028* 0.0048 FIRE: 35 18:33:01 -2877.911042* 0.0039 FIRE: 36 18:33:01 -2877.911056* 0.0029 FIRE: 37 18:33:01 -2877.911068* 0.0017 FIRE: 38 18:33:01 -2877.911075* 0.0013 FIRE: 39 18:33:01 -2877.911077* 0.0015 FIRE: 40 18:33:01 -2877.911077* 0.0015 FIRE: 41 18:33:02 -2877.911077* 0.0015 FIRE: 42 18:33:02 -2877.911078* 0.0015 FIRE: 43 18:33:02 -2877.911078* 0.0014 FIRE: 44 18:33:02 -2877.911079* 0.0013 FIRE: 45 18:33:02 -2877.911080* 0.0013 FIRE: 46 18:33:02 -2877.911080* 0.0012 FIRE: 47 18:33:02 -2877.911081* 0.0011 FIRE: 48 18:33:02 -2877.911082* 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.208189 Iterations: 207 Function evaluations: 421 Current VFE: 1.2081889683950067 Energy of Supercell: -2884.8918544266985 Unrelaxed Cell Volume: 7514.483445138755 Current Relaxed Cell Volume: 7509.595012182598 Current Relaxation Volume: 4.888432956156976 Current Cell: [[ 1.95826810e+01 0.00000000e+00 0.00000000e+00] [ 9.83292402e-05 1.95826837e+01 0.00000000e+00] [-5.46847533e-06 1.59928707e-05 1.95826814e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:10 -2877.913882* 0.0024 FIRE: 1 18:33:10 -2877.913883* 0.0021 FIRE: 2 18:33:11 -2877.913886* 0.0015 FIRE: 3 18:33:11 -2877.913889* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.208182 Iterations: 188 Function evaluations: 393 Current VFE: 1.2081817037010296 Energy of Supercell: -2884.8918544266985 Unrelaxed Cell Volume: 7514.483445138755 Current Relaxed Cell Volume: 7509.592942981525 Current Relaxation Volume: 4.890502157230003 Current Cell: [[ 1.95826801e+01 0.00000000e+00 0.00000000e+00] [ 8.01225100e-07 1.95826798e+01 0.00000000e+00] [-7.37458538e-06 1.55537264e-05 1.95826808e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:22 -2877.913889* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.208182 Iterations: 198 Function evaluations: 406 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:29 -2877.913889* 0.0007 FIRE: 1 18:33:30 -2877.913890* 0.0007 FIRE: 2 18:33:30 -2877.913891* 0.0006 FIRE: 3 18:33:30 -2877.913892* 0.0006 FIRE: 4 18:33:30 -2877.913894* 0.0005 FIRE: 5 18:33:30 -2877.913896* 0.0004 FIRE: 6 18:33:30 -2877.913897* 0.0003 FIRE: 7 18:33:30 -2877.913898* 0.0002 FIRE: 8 18:33:30 -2877.913899* 0.0001 FIRE: 9 18:33:30 -2877.913898* 0.0001 FIRE: 10 18:33:30 -2877.913898* 0.0001 FIRE: 11 18:33:30 -2877.913898* 0.0001 FIRE: 12 18:33:30 -2877.913898* 0.0001 FIRE: 13 18:33:30 -2877.913898* 0.0001 FIRE: 14 18:33:30 -2877.913898* 0.0001 FIRE: 15 18:33:30 -2877.913898* 0.0001 FIRE: 16 18:33:30 -2877.913898* 0.0001 FIRE: 17 18:33:30 -2877.913899* 0.0001 FIRE: 18 18:33:30 -2877.913899* 0.0000 FIRE: 19 18:33:30 -2877.913899* 0.0000 FIRE: 20 18:33:30 -2877.913899* 0.0000 Optimization terminated successfully. Current function value: 1.208172 Iterations: 233 Function evaluations: 504 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2081721241752348 Vacancy Formation Energy (unrelaxed): 1.4143693143346354 Unrelaxed Cell Volume: 7514.483445138755 Relaxed Cell Volume: 7509.592942981525 Relaxation Volume: 4.890502157230003 Relaxed Cell Vector: [19.582676972055552, 1.0568152356459112e-06, 19.58267725759338, -9.11835713360778e-06, 5.93534970561118e-07, 19.58267768074365] Unrelaxed Cell Vector: [19.58693027496338, 0.0, 19.58693027496338, 0.0, 0.0, 19.58693027496338] Relaxed Cell: [[ 1.95826770e+01 0.00000000e+00 0.00000000e+00] [ 1.05681524e-06 1.95826773e+01 0.00000000e+00] [-9.11835713e-06 5.93534971e-07 1.95826777e+01]] Unrelaxed Cell: [[19.58693027 0. 0. ] [ 0. 19.58693027 0. ] [ 0. 0. 19.58693027]] Supercell Size: 6 Unrelaxed Cell: [[23.50431633 0. 0. ] [ 0. 23.50431633 0. ] [ 0. 0. 23.50431633]] Unrelaxed Cell Vector: [23.504316329956055, 0.0, 23.504316329956055, 0.0, 0.0, 23.504316329956055] Unrelaxed Cell Energy: -4985.093124449839 Energy of Unrelaxed Cell With Vacancy: -4985.093124449839 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:44 -4977.908971* 0.6169 FIRE: 1 18:33:44 -4977.957090* 0.5264 FIRE: 2 18:33:44 -4978.025060* 0.3598 FIRE: 3 18:33:44 -4978.075481* 0.1435 FIRE: 4 18:33:44 -4978.087493* 0.1353 FIRE: 5 18:33:44 -4978.088973* 0.1298 FIRE: 6 18:33:44 -4978.091663* 0.1189 FIRE: 7 18:33:44 -4978.095082* 0.1034 FIRE: 8 18:33:44 -4978.098648* 0.0840 FIRE: 9 18:33:44 -4978.101805* 0.0620 FIRE: 10 18:33:44 -4978.104170* 0.0390 FIRE: 11 18:33:44 -4978.105651* 0.0396 FIRE: 12 18:33:44 -4978.106536* 0.0571 FIRE: 13 18:33:44 -4978.107141* 0.0678 FIRE: 14 18:33:44 -4978.107884* 0.0690 FIRE: 15 18:33:44 -4978.108986* 0.0586 FIRE: 16 18:33:44 -4978.110240* 0.0359 FIRE: 17 18:33:44 -4978.111033* 0.0145 FIRE: 18 18:33:44 -4978.110873* 0.0327 FIRE: 19 18:33:44 -4978.110988* 0.0314 FIRE: 20 18:33:44 -4978.111197* 0.0290 FIRE: 21 18:33:44 -4978.111470* 0.0255 FIRE: 22 18:33:44 -4978.111764* 0.0211 FIRE: 23 18:33:44 -4978.112043* 0.0162 FIRE: 24 18:33:44 -4978.112279* 0.0125 FIRE: 25 18:33:44 -4978.112464* 0.0137 FIRE: 26 18:33:44 -4978.112619* 0.0138 FIRE: 27 18:33:44 -4978.112750* 0.0123 FIRE: 28 18:33:44 -4978.112865* 0.0088 FIRE: 29 18:33:44 -4978.112950* 0.0070 FIRE: 30 18:33:44 -4978.112969* 0.0063 FIRE: 31 18:33:44 -4978.112974* 0.0062 FIRE: 32 18:33:44 -4978.112982* 0.0060 FIRE: 33 18:33:44 -4978.112994* 0.0056 FIRE: 34 18:33:44 -4978.113009* 0.0052 FIRE: 35 18:33:44 -4978.113025* 0.0047 FIRE: 36 18:33:44 -4978.113042* 0.0041 FIRE: 37 18:33:44 -4978.113057* 0.0034 FIRE: 38 18:33:44 -4978.113073* 0.0027 FIRE: 39 18:33:44 -4978.113088* 0.0024 FIRE: 40 18:33:44 -4978.113100* 0.0020 FIRE: 41 18:33:44 -4978.113108* 0.0015 FIRE: 42 18:33:44 -4978.113113* 0.0015 FIRE: 43 18:33:44 -4978.113114* 0.0014 FIRE: 44 18:33:44 -4978.113115* 0.0014 FIRE: 45 18:33:44 -4978.113115* 0.0014 FIRE: 46 18:33:44 -4978.113116* 0.0013 FIRE: 47 18:33:44 -4978.113117* 0.0012 FIRE: 48 18:33:44 -4978.113119* 0.0011 FIRE: 49 18:33:44 -4978.113120* 0.0010 FIRE: 50 18:33:45 -4978.113122* 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: 1.208597 Iterations: 273 Function evaluations: 535 Current VFE: 1.2085967909379178 Energy of Supercell: -4985.093124449839 Unrelaxed Cell Volume: 12985.02739319978 Current Relaxed Cell Volume: 12980.139399602154 Current Relaxation Volume: 4.887993597625609 Current Cell: [[2.35013684e+01 0.00000000e+00 0.00000000e+00] [8.94443084e-05 2.35013657e+01 0.00000000e+00] [3.76854616e-05 4.82944254e-06 2.35013660e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:11 -4978.114744* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.208597 Iterations: 217 Function evaluations: 436 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:33 -4978.114744* 0.0009 FIRE: 1 18:34:33 -4978.114745* 0.0008 FIRE: 2 18:34:33 -4978.114747* 0.0007 FIRE: 3 18:34:33 -4978.114750* 0.0005 FIRE: 4 18:34:33 -4978.114752* 0.0004 FIRE: 5 18:34:33 -4978.114753* 0.0004 FIRE: 6 18:34:33 -4978.114755* 0.0005 FIRE: 7 18:34:33 -4978.114756* 0.0005 FIRE: 8 18:34:33 -4978.114758* 0.0004 FIRE: 9 18:34:33 -4978.114759* 0.0003 FIRE: 10 18:34:33 -4978.114759* 0.0004 FIRE: 11 18:34:33 -4978.114759* 0.0003 FIRE: 12 18:34:33 -4978.114759* 0.0003 FIRE: 13 18:34:33 -4978.114759* 0.0002 FIRE: 14 18:34:33 -4978.114759* 0.0002 FIRE: 15 18:34:33 -4978.114759* 0.0001 FIRE: 16 18:34:34 -4978.114759* 0.0000 FIRE: 17 18:34:34 -4978.114759* 0.0001 FIRE: 18 18:34:34 -4978.114759* 0.0001 FIRE: 19 18:34:34 -4978.114759* 0.0001 FIRE: 20 18:34:34 -4978.114759* 0.0001 Optimization terminated successfully. Current function value: 1.208582 Iterations: 295 Function evaluations: 589 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2085815616292166 Vacancy Formation Energy (unrelaxed): 1.414369314351461 Unrelaxed Cell Volume: 12985.02739319978 Relaxed Cell Volume: 12980.139399602154 Relaxation Volume: 4.887993597625609 Relaxed Cell Vector: [23.501364456312935, 1.551090083797623e-06, 23.50136502799831, 7.809597500267163e-07, 9.851002671002228e-06, 23.501365314177907] Unrelaxed Cell Vector: [23.504316329956055, 0.0, 23.504316329956055, 0.0, 0.0, 23.504316329956055] Relaxed Cell: [[2.35013645e+01 0.00000000e+00 0.00000000e+00] [1.55109008e-06 2.35013650e+01 0.00000000e+00] [7.80959750e-07 9.85100267e-06 2.35013653e+01]] Unrelaxed Cell: [[23.50431633 0. 0. ] [ 0. 23.50431633 0. ] [ 0. 0. 23.50431633]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.4143693143284963, 1.4143693143346354, 1.414369314351461] Formation Energy By Size: [1.207258592530934, 1.2081721241752348, 1.2085815616292166] Relaxation Volume By Size: [4.900638979540872, 4.890502157230003, 4.887993597625609] [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: [1.41436931 1.41436931] Fitting Results: (array([ 1.41436931e+00, -8.05122828e-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: [1.20725859 1.20817212] Fitting Results: (array([ 1.20913058, -0.11980743]), 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: [4.90063898 4.89050216] Fitting Results: (array([4.8798668 , 1.32941932]), 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: [1.41436931 1.41436931] Fitting Results: (array([ 1.41436931e+00, -4.99225218e-09]), 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: [1.20817212 1.20858156] Fitting Results: (array([ 1.20914398, -0.12148144]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.89050216 4.8879936 ] Fitting Results: (array([4.88454777, 0.7442979 ]), 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: [1.41436931 1.41436931 1.41436931] Fitting Results: (array([ 1.41436931e+00, -1.86992640e-09]), array([6.08121987e-23]), 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: [1.20725859 1.20817212 1.20858156] Fitting Results: (array([ 1.20913647, -0.12023313]), array([9.72053378e-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: [4.90063898 4.89050216 4.8879936 ] Fitting Results: (array([4.88192555, 1.18062415]), array([1.18758341e-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: [1.41436931 1.41436931 1.41436931] Fitting Results: (array([ 1.41436931e+00, -2.31517594e-08, 7.38830479e-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: [1.20725859 1.20817212 1.20858156] Fitting Results: (array([ 1.2091548 , -0.12874174, 0.02953891]), 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: [4.90063898 4.89050216 4.8879936 ] Fitting Results: (array([ 4.88832975, -1.79340855, 10.32479674]), 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: [1.41436931 1.41436931 1.41436931] Fitting Results: (array([ 1.41436931e+00, -1.31025930e-08, 1.42816389e-07]), 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: [1.20725859 1.20817212 1.20858156] Fitting Results: (array([ 1.20915164, -0.12472402, 0.0570989 ]), 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: [4.90063898 4.89050216 4.8879936 ] Fitting Results: (array([ 4.88722832, -0.3890864 , 19.95789598]), 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: [1.41436931 1.41436931 1.41436931] Fitting Results: (array([ 1.41436931e+00, -9.80161688e-09, 3.80802177e-07]), 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: [1.20725859 1.20817212 1.20858156] Fitting Results: (array([ 1.20914961, -0.12340427, 0.15224713]), 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: [4.90063898 4.89050216 4.8879936 ] Fitting Results: (array([ 4.88651871, 0.07220897, 53.21525289]), 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: [[1.4143693143410756, 1.4143693143745737], [1.4143693143558087], [1.4143693144016372], [1.4143693143937557], [1.4143693143886766]] Formation Energy Fits By Size: [[1.20913058360532, 1.2091439757143567], [1.2091364736023886], [1.2091547958289421], [1.2091516446754518], [1.2091496144971081]] Relaxation Volume Fits By Size: [[4.879866802674334, 4.8845477739932015], [4.881925545421246], [4.888329750820364], [4.887228321682521], [4.886518709285353]] [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" 1.4143693143745737 "source-unit" "eV" "source-std-uncert-value" 1.522930870126078e-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" 3.917386054992676 "source-unit" "angstrom" } "host-b" { "source-value" 3.917386054992676 "source-unit" "angstrom" } "host-c" { "source-value" 3.917386054992676 "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" 5.7697837088542805 "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" 3.917386054992676 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.917386054992676 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.917386054992676 "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" 1.2091439757143567 "source-unit" "eV" "source-std-uncert-value" 1.8681721632632424e-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" 3.917386054992676 "source-unit" "angstrom" } "host-b" { "source-value" 3.917386054992676 "source-unit" "angstrom" } "host-c" { "source-value" 3.917386054992676 "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" 5.7697837088542805 "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" 3.917386054992676 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.917386054992676 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.917386054992676 "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" 4.8845477739932015 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004775476659312307 } "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" 3.917386054992676 "source-unit" "angstrom" } "host-b" { "source-value" 3.917386054992676 "source-unit" "angstrom" } "host-c" { "source-value" 3.917386054992676 "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" ] } } ]