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: Pd fcc EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pd__MO_993644691224_000 [3.890355831384662] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.56142333 0. 0. ] [ 0. 15.56142333 0. ] [ 0. 0. 15.56142333]] Unrelaxed Cell Vector: [15.561423325538648, 0.0, 15.561423325538648, 0.0, 0.0, 15.561423325538648] Unrelaxed Cell Energy: -1000.9588834516461 Energy of Unrelaxed Cell With Vacancy: -1000.9588834516461 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:14 -995.389894* 0.3196 FIRE: 1 13:49:14 -995.400734* 0.2959 FIRE: 2 13:49:14 -995.421486* 0.2502 FIRE: 3 13:49:14 -995.445463* 0.1855 FIRE: 4 13:49:14 -995.466412* 0.1072 FIRE: 5 13:49:14 -995.479746* 0.0641 FIRE: 6 13:49:14 -995.484283* 0.0545 FIRE: 7 13:49:14 -995.484626* 0.0533 FIRE: 8 13:49:14 -995.485281* 0.0510 FIRE: 9 13:49:14 -995.486169* 0.0476 FIRE: 10 13:49:14 -995.487243* 0.0433 FIRE: 11 13:49:14 -995.488391* 0.0380 FIRE: 12 13:49:14 -995.489555* 0.0321 FIRE: 13 13:49:14 -995.490580* 0.0257 FIRE: 14 13:49:14 -995.491540* 0.0184 FIRE: 15 13:49:14 -995.492289* 0.0140 FIRE: 16 13:49:14 -995.492874* 0.0239 FIRE: 17 13:49:14 -995.493241* 0.0316 FIRE: 18 13:49:14 -995.493525* 0.0351 FIRE: 19 13:49:14 -995.493824* 0.0333 FIRE: 20 13:49:14 -995.494080* 0.0255 FIRE: 21 13:49:14 -995.494162* 0.0119 FIRE: 22 13:49:14 -995.494187* 0.0115 FIRE: 23 13:49:14 -995.494234* 0.0107 FIRE: 24 13:49:14 -995.494299* 0.0095 FIRE: 25 13:49:14 -995.494413* 0.0080 FIRE: 26 13:49:14 -995.494477* 0.0071 FIRE: 27 13:49:14 -995.494558* 0.0063 FIRE: 28 13:49:14 -995.494629* 0.0053 FIRE: 29 13:49:14 -995.494691* 0.0042 FIRE: 30 13:49:14 -995.494735* 0.0029 FIRE: 31 13:49:14 -995.494756* 0.0052 FIRE: 32 13:49:14 -995.494755* 0.0068 FIRE: 33 13:49:14 -995.494757* 0.0067 FIRE: 34 13:49:14 -995.494760* 0.0065 FIRE: 35 13:49:14 -995.494764* 0.0062 FIRE: 36 13:49:14 -995.494769* 0.0059 FIRE: 37 13:49:14 -995.494774* 0.0054 FIRE: 38 13:49:14 -995.494781* 0.0049 FIRE: 39 13:49:14 -995.494787* 0.0044 FIRE: 40 13:49:14 -995.494793* 0.0037 FIRE: 41 13:49:14 -995.494800* 0.0028 FIRE: 42 13:49:14 -995.494805* 0.0019 FIRE: 43 13:49:14 -995.494809* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.548569 Iterations: 311 Function evaluations: 576 Current VFE: 1.5485691728915754 Energy of Supercell: -1000.9588834516461 Unrelaxed Cell Volume: 3768.3215299802237 Current Relaxed Cell Volume: 3762.0124701950126 Current Relaxation Volume: 6.309059785211048 Current Cell: [[ 1.55527539e+01 0.00000000e+00 0.00000000e+00] [ 2.54163208e-05 1.55527240e+01 0.00000000e+00] [-4.06637830e-05 1.30118438e-04 1.55527240e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:17 -995.500319* 0.0014 FIRE: 1 13:49:17 -995.500320* 0.0013 FIRE: 2 13:49:17 -995.500321* 0.0011 FIRE: 3 13:49:17 -995.500323* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.548557 Iterations: 467 Function evaluations: 866 Current VFE: 1.5485574293688842 Energy of Supercell: -1000.9588834516461 Unrelaxed Cell Volume: 3768.3215299802237 Current Relaxed Cell Volume: 3762.057128388681 Current Relaxation Volume: 6.264401591542537 Current Cell: [[ 1.55528049e+01 0.00000000e+00 0.00000000e+00] [ 3.01763061e-05 1.55528048e+01 0.00000000e+00] [-3.95366027e-05 1.14051356e-04 1.55527769e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:24 -995.500330* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.548557 Iterations: 123 Function evaluations: 316 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:26 -995.500330* 0.0008 FIRE: 1 13:49:26 -995.500331* 0.0007 FIRE: 2 13:49:26 -995.500331* 0.0006 FIRE: 3 13:49:26 -995.500335* 0.0005 FIRE: 4 13:49:26 -995.500336* 0.0004 FIRE: 5 13:49:26 -995.500337* 0.0004 FIRE: 6 13:49:26 -995.500338* 0.0004 FIRE: 7 13:49:26 -995.500338* 0.0004 FIRE: 8 13:49:26 -995.500339* 0.0003 FIRE: 9 13:49:26 -995.500339* 0.0001 FIRE: 10 13:49:26 -995.500339* 0.0001 FIRE: 11 13:49:26 -995.500339* 0.0001 FIRE: 12 13:49:26 -995.500339* 0.0001 FIRE: 13 13:49:26 -995.500339* 0.0001 FIRE: 14 13:49:26 -995.500339* 0.0001 FIRE: 15 13:49:26 -995.500339* 0.0001 FIRE: 16 13:49:26 -995.500339* 0.0001 FIRE: 17 13:49:26 -995.500339* 0.0000 FIRE: 18 13:49:26 -995.500339* 0.0000 FIRE: 19 13:49:26 -995.500339* 0.0000 FIRE: 20 13:49:26 -995.500339* 0.0001 Optimization terminated successfully. Current function value: 1.548524 Iterations: 334 Function evaluations: 657 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.548524440090432 Vacancy Formation Energy (unrelaxed): 1.6589933278172566 Unrelaxed Cell Volume: 3768.3215299802237 Relaxed Cell Volume: 3762.057128388681 Relaxation Volume: 6.264401591542537 Relaxed Cell Vector: [15.552962511942585, 3.127352607403057e-05, 15.552936858204284, -3.934268517067555e-05, 0.00011614009812581659, 15.553311727342992] Unrelaxed Cell Vector: [15.561423325538648, 0.0, 15.561423325538648, 0.0, 0.0, 15.561423325538648] Relaxed Cell: [[ 1.55529625e+01 0.00000000e+00 0.00000000e+00] [ 3.12735261e-05 1.55529369e+01 0.00000000e+00] [-3.93426852e-05 1.16140098e-04 1.55533117e+01]] Unrelaxed Cell: [[15.56142333 0. 0. ] [ 0. 15.56142333 0. ] [ 0. 0. 15.56142333]] Supercell Size: 5 Unrelaxed Cell: [[19.45177916 0. 0. ] [ 0. 19.45177916 0. ] [ 0. 0. 19.45177916]] Unrelaxed Cell Vector: [19.45177915692331, 0.0, 19.45177915692331, 0.0, 0.0, 19.45177915692331] Unrelaxed Cell Energy: -1954.9978192412495 Energy of Unrelaxed Cell With Vacancy: -1954.9978192412495 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:31 -1949.428830* 0.3196 FIRE: 1 13:49:31 -1949.438987* 0.2959 FIRE: 2 13:49:31 -1949.459111* 0.2502 FIRE: 3 13:49:31 -1949.483037* 0.1855 FIRE: 4 13:49:31 -1949.503890* 0.1073 FIRE: 5 13:49:31 -1949.517196* 0.0642 FIRE: 6 13:49:31 -1949.521832* 0.0547 FIRE: 7 13:49:31 -1949.522180* 0.0535 FIRE: 8 13:49:31 -1949.522828* 0.0512 FIRE: 9 13:49:31 -1949.523767* 0.0479 FIRE: 10 13:49:31 -1949.524845* 0.0435 FIRE: 11 13:49:31 -1949.526058* 0.0383 FIRE: 12 13:49:31 -1949.527223* 0.0325 FIRE: 13 13:49:31 -1949.528294* 0.0262 FIRE: 14 13:49:31 -1949.529390* 0.0189 FIRE: 15 13:49:31 -1949.530247* 0.0144 FIRE: 16 13:49:31 -1949.530975* 0.0240 FIRE: 17 13:49:31 -1949.531562* 0.0319 FIRE: 18 13:49:31 -1949.532115* 0.0357 FIRE: 19 13:49:31 -1949.532702* 0.0341 FIRE: 20 13:49:31 -1949.533299* 0.0265 FIRE: 21 13:49:31 -1949.533779* 0.0128 FIRE: 22 13:49:31 -1949.533771* 0.0085 FIRE: 23 13:49:31 -1949.533833* 0.0082 FIRE: 24 13:49:31 -1949.533882* 0.0076 FIRE: 25 13:49:31 -1949.533949* 0.0069 FIRE: 26 13:49:31 -1949.534044* 0.0060 FIRE: 27 13:49:31 -1949.534123* 0.0053 FIRE: 28 13:49:31 -1949.534198* 0.0046 FIRE: 29 13:49:31 -1949.534263* 0.0047 FIRE: 30 13:49:31 -1949.534321* 0.0046 FIRE: 31 13:49:31 -1949.534384* 0.0042 FIRE: 32 13:49:31 -1949.534451* 0.0038 FIRE: 33 13:49:31 -1949.534467* 0.0030 FIRE: 34 13:49:31 -1949.534464* 0.0020 FIRE: 35 13:49:31 -1949.534466* 0.0020 FIRE: 36 13:49:31 -1949.534468* 0.0019 FIRE: 37 13:49:31 -1949.534471* 0.0017 FIRE: 38 13:49:31 -1949.534475* 0.0016 FIRE: 39 13:49:31 -1949.534480* 0.0014 FIRE: 40 13:49:31 -1949.534484* 0.0013 FIRE: 41 13:49:31 -1949.534488* 0.0011 FIRE: 42 13:49:31 -1949.534492* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.550005 Iterations: 294 Function evaluations: 563 Current VFE: 1.5500045200735713 Energy of Supercell: -1954.9978192412495 Unrelaxed Cell Volume: 7360.00298824263 Current Relaxed Cell Volume: 7353.901008244889 Current Relaxation Volume: 6.101979997740273 Current Cell: [[ 1.94465861e+01 0.00000000e+00 0.00000000e+00] [ 1.43588087e-04 1.94465860e+01 0.00000000e+00] [-3.68471898e-05 -4.28092921e-05 1.94460340e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:38 -1949.537819* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.549995 Iterations: 393 Function evaluations: 753 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:48 -1949.537828* 0.0009 FIRE: 1 13:49:48 -1949.537826* 0.0008 FIRE: 2 13:49:48 -1949.537829* 0.0007 FIRE: 3 13:49:48 -1949.537828* 0.0006 FIRE: 4 13:49:48 -1949.537826* 0.0004 FIRE: 5 13:49:48 -1949.537833* 0.0003 FIRE: 6 13:49:48 -1949.537840* 0.0003 FIRE: 7 13:49:48 -1949.537849* 0.0003 FIRE: 8 13:49:48 -1949.537849* 0.0002 FIRE: 9 13:49:48 -1949.537849* 0.0002 FIRE: 10 13:49:49 -1949.537849* 0.0002 FIRE: 11 13:49:49 -1949.537849* 0.0002 FIRE: 12 13:49:49 -1949.537849* 0.0002 FIRE: 13 13:49:49 -1949.537849* 0.0002 FIRE: 14 13:49:49 -1949.537849* 0.0001 FIRE: 15 13:49:49 -1949.537849* 0.0001 FIRE: 16 13:49:49 -1949.537850* 0.0001 FIRE: 17 13:49:49 -1949.537850* 0.0001 FIRE: 18 13:49:49 -1949.537850* 0.0001 FIRE: 19 13:49:49 -1949.537850* 0.0001 FIRE: 20 13:49:49 -1949.537850* 0.0001 Optimization terminated successfully. Current function value: 1.549954 Iterations: 331 Function evaluations: 663 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5499541139940902 Vacancy Formation Energy (unrelaxed): 1.6589933278148692 Unrelaxed Cell Volume: 7360.00298824263 Relaxed Cell Volume: 7353.901008244889 Relaxation Volume: 6.101979997740273 Relaxed Cell Vector: [19.44666166269127, 0.00014650383540374561, 19.4463214108306, -3.691830920742264e-05, -4.367868166694489e-05, 19.446276003263396] Unrelaxed Cell Vector: [19.45177915692331, 0.0, 19.45177915692331, 0.0, 0.0, 19.45177915692331] Relaxed Cell: [[ 1.94466617e+01 0.00000000e+00 0.00000000e+00] [ 1.46503835e-04 1.94463214e+01 0.00000000e+00] [-3.69183092e-05 -4.36786817e-05 1.94462760e+01]] Unrelaxed Cell: [[19.45177916 0. 0. ] [ 0. 19.45177916 0. ] [ 0. 0. 19.45177916]] Supercell Size: 6 Unrelaxed Cell: [[23.34213499 0. 0. ] [ 0. 23.34213499 0. ] [ 0. 0. 23.34213499]] Unrelaxed Cell Vector: [23.342134988307972, 0.0, 23.342134988307972, 0.0, 0.0, 23.342134988307972] Unrelaxed Cell Energy: -3378.236231648005 Energy of Unrelaxed Cell With Vacancy: -3378.236231648005 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:56 -3372.667243* 0.3196 FIRE: 1 13:49:56 -3372.677166* 0.2959 FIRE: 2 13:49:56 -3372.696697* 0.2502 FIRE: 3 13:49:56 -3372.720102* 0.1855 FIRE: 4 13:49:56 -3372.740649* 0.1073 FIRE: 5 13:49:56 -3372.753885* 0.0642 FIRE: 6 13:49:56 -3372.758272* 0.0547 FIRE: 7 13:49:56 -3372.758585* 0.0535 FIRE: 8 13:49:56 -3372.759287* 0.0512 FIRE: 9 13:49:56 -3372.760228* 0.0479 FIRE: 10 13:49:56 -3372.761129* 0.0435 FIRE: 11 13:49:56 -3372.762237* 0.0384 FIRE: 12 13:49:56 -3372.763298* 0.0325 FIRE: 13 13:49:56 -3372.764429* 0.0262 FIRE: 14 13:49:56 -3372.765587* 0.0190 FIRE: 15 13:49:56 -3372.766511* 0.0144 FIRE: 16 13:49:56 -3372.767186* 0.0240 FIRE: 17 13:49:56 -3372.767715* 0.0319 FIRE: 18 13:49:56 -3372.768439* 0.0357 FIRE: 19 13:49:56 -3372.769057* 0.0343 FIRE: 20 13:49:56 -3372.769822* 0.0267 FIRE: 21 13:49:56 -3372.770505* 0.0131 FIRE: 22 13:49:56 -3372.770805* 0.0080 FIRE: 23 13:49:56 -3372.770834* 0.0077 FIRE: 24 13:49:56 -3372.770905* 0.0072 FIRE: 25 13:49:56 -3372.770979* 0.0064 FIRE: 26 13:49:56 -3372.771119* 0.0054 FIRE: 27 13:49:57 -3372.771245* 0.0045 FIRE: 28 13:49:57 -3372.771368* 0.0043 FIRE: 29 13:49:57 -3372.771538* 0.0043 FIRE: 30 13:49:57 -3372.771612* 0.0042 FIRE: 31 13:49:57 -3372.771696* 0.0038 FIRE: 32 13:49:57 -3372.771823* 0.0035 FIRE: 33 13:49:57 -3372.771973* 0.0028 FIRE: 34 13:49:57 -3372.772000* 0.0024 FIRE: 35 13:49:57 -3372.772005* 0.0021 FIRE: 36 13:49:57 -3372.772006* 0.0021 FIRE: 37 13:49:57 -3372.772045* 0.0020 FIRE: 38 13:49:57 -3372.772086* 0.0020 FIRE: 39 13:49:57 -3372.772092* 0.0019 FIRE: 40 13:49:57 -3372.772098* 0.0018 FIRE: 41 13:49:57 -3372.772068* 0.0016 FIRE: 42 13:49:57 -3372.772075* 0.0015 FIRE: 43 13:49:57 -3372.772081* 0.0013 FIRE: 44 13:49:57 -3372.772086* 0.0010 FIRE: 45 13:49:57 -3372.772055* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.551233 Iterations: 282 Function evaluations: 553 Current VFE: 1.551233235195923 Energy of Supercell: -3378.236231648005 Unrelaxed Cell Volume: 12718.085163683252 Current Relaxed Cell Volume: 12710.338272861305 Current Relaxation Volume: 7.7468908219470904 Current Cell: [[2.33368212e+01 0.00000000e+00 0.00000000e+00] [5.28027374e-05 2.33382739e+01 0.00000000e+00] [1.08357325e-04 1.40185873e-04 2.33370888e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:05 -3372.775003* 0.0018 FIRE: 1 13:50:05 -3372.774998* 0.0017 FIRE: 2 13:50:05 -3372.774996* 0.0014 FIRE: 3 13:50:05 -3372.774999* 0.0011 FIRE: 4 13:50:05 -3372.774992* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.551238 Iterations: 293 Function evaluations: 562 Current VFE: 1.5512379045467242 Energy of Supercell: -3378.236231648005 Unrelaxed Cell Volume: 12718.085163683252 Current Relaxed Cell Volume: 12710.340400149218 Current Relaxation Volume: 7.744763534034064 Current Cell: [[2.33368099e+01 0.00000000e+00 0.00000000e+00] [5.30293114e-05 2.33382906e+01 0.00000000e+00] [1.10338058e-04 1.40423082e-04 2.33370872e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:14 -3372.774998* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.551238 Iterations: 86 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:18 -3372.774998* 0.0007 FIRE: 1 13:50:18 -3372.774985* 0.0006 FIRE: 2 13:50:18 -3372.774983* 0.0006 FIRE: 3 13:50:18 -3372.774977* 0.0005 FIRE: 4 13:50:18 -3372.774978* 0.0004 FIRE: 5 13:50:18 -3372.774973* 0.0003 FIRE: 6 13:50:18 -3372.774966* 0.0003 FIRE: 7 13:50:18 -3372.774955* 0.0003 FIRE: 8 13:50:18 -3372.774941* 0.0002 FIRE: 9 13:50:18 -3372.774929* 0.0002 FIRE: 10 13:50:18 -3372.774918* 0.0002 FIRE: 11 13:50:18 -3372.774906* 0.0001 FIRE: 12 13:50:18 -3372.774890* 0.0002 FIRE: 13 13:50:18 -3372.774890* 0.0002 FIRE: 14 13:50:18 -3372.774890* 0.0001 FIRE: 15 13:50:18 -3372.774890* 0.0001 FIRE: 16 13:50:18 -3372.774890* 0.0001 FIRE: 17 13:50:18 -3372.774890* 0.0001 FIRE: 18 13:50:18 -3372.774890* 0.0001 FIRE: 19 13:50:18 -3372.774890* 0.0001 FIRE: 20 13:50:19 -3372.774890* 0.0001 Optimization terminated successfully. Current function value: 1.551285 Iterations: 299 Function evaluations: 603 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5512852551373726 Vacancy Formation Energy (unrelaxed): 1.6589933278082754 Unrelaxed Cell Volume: 12718.085163683252 Relaxed Cell Volume: 12710.340400149218 Relaxation Volume: 7.744763534034064 Relaxed Cell Vector: [23.337802630958677, 5.392355054340729e-05, 23.337305289635935, 0.00011626900847696881, 0.00013513643353609873, 23.33734459750333] Unrelaxed Cell Vector: [23.342134988307972, 0.0, 23.342134988307972, 0.0, 0.0, 23.342134988307972] Relaxed Cell: [[2.33378026e+01 0.00000000e+00 0.00000000e+00] [5.39235505e-05 2.33373053e+01 0.00000000e+00] [1.16269008e-04 1.35136434e-04 2.33373446e+01]] Unrelaxed Cell: [[23.34213499 0. 0. ] [ 0. 23.34213499 0. ] [ 0. 0. 23.34213499]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6589933278172566, 1.6589933278148692, 1.6589933278082754] Formation Energy By Size: [1.548524440090432, 1.5499541139940902, 1.5512852551373726] Relaxation Volume By Size: [6.264401591542537, 6.101979997740273, 7.744763534034064] [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: [1.65899333 1.65899333] Fitting Results: (array([1.65899333e+00, 3.13071280e-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: [1.54852444 1.54995411] Fitting Results: (array([ 1.5514541 , -0.18749822]), 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: [6.26440159 6.10198 ] Fitting Results: (array([ 5.93157046, 21.30119263]), 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: [1.65899333 1.65899333] Fitting Results: (array([1.65899333e+00, 1.95629725e-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: [1.54995411 1.55128526] Fitting Results: (array([ 1.55311375, -0.39495397]), 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: [6.10198 7.74476353] Fitting Results: (array([ 10.00133433, -487.41929099]), 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: [1.65899333 1.65899333 1.65899333] Fitting Results: (array([1.65899333e+00, 7.31025977e-10]), array([9.36673065e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.54852444 1.54995411 1.55128526] Fitting Results: (array([ 1.55218403, -0.24025379]), array([1.49287375e-07]), 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: [6.26440159 6.10198 7.74476353] Fitting Results: (array([ 7.72149743, -108.06537622]), array([0.89769868]), 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: [1.65899333 1.65899333 1.65899333] Fitting Results: (array([ 1.65899333e+00, 9.08335694e-09, -2.89963589e-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: [1.54852444 1.54995411 1.55128526] Fitting Results: (array([ 1.55445465, -1.29470191, 3.66067347]), 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: [6.26440159 6.10198 7.74476353] Fitting Results: (array([ 13.28948792, -2693.77034953, 8976.65929928]), 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: [1.65899333 1.65899333 1.65899333] Fitting Results: (array([ 1.65899333e+00, 5.13943145e-09, -5.60501411e-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: [1.54852444 1.54995411 1.55128526] Fitting Results: (array([ 1.55406414, -0.79679721, 7.07610446]), 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: [6.26440159 6.10198 7.74476353] Fitting Results: (array([ 1.23318754e+01, -1.47281445e+03, 1.73519380e+04]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.65899333 1.65899333 1.65899333] Fitting Results: (array([ 1.65899333e+00, 3.84392061e-09, -1.49450746e-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: [1.54852444 1.54995411 1.55128526] Fitting Results: (array([ 1.55381254, -0.63324419, 18.86755441]), 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: [6.26440159 6.10198 7.74476353] Fitting Results: (array([ 1.17149191e+01, -1.07175170e+03, 4.62667892e+04]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.6589933278123632, 1.6589933277992186], [1.6589933278065825], [1.6589933277885975], [1.658993327791691], [1.6589933277936828]] Formation Energy Fits By Size: [[1.5514540997290749, 1.553113745718805], [1.55218403031635], [1.554454651750242], [1.554064138259115], [1.5538125440302692]] Relaxation Volume Fits By Size: [[5.931570456701828, 10.001334325646415], [7.721497434691475], [13.289487915124816], [12.331875444538511], [11.714919112570453]] [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" 1.6589933277992186 "source-unit" "eV" "source-std-uncert-value" 4.735059064842181e-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" 3.890355831384662 "source-unit" "angstrom" } "host-b" { "source-value" 3.890355831384662 "source-unit" "angstrom" } "host-c" { "source-value" 3.890355831384662 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9099956384835135 "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" 3.890355831384662 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.890355831384662 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.890355831384662 "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" [ "Pd" ] } } { "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" 1.553113745718805 "source-unit" "eV" "source-std-uncert-value" 0.0013417418021285476 } "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" 3.890355831384662 "source-unit" "angstrom" } "host-b" { "source-value" 3.890355831384662 "source-unit" "angstrom" } "host-c" { "source-value" 3.890355831384662 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9099956384835135 "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" 3.890355831384662 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.890355831384662 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.890355831384662 "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" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 10.001334325646415 "source-unit" "angstrom^3" "source-std-uncert-value" 3.2913145075060375 } "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" 3.890355831384662 "source-unit" "angstrom" } "host-b" { "source-value" 3.890355831384662 "source-unit" "angstrom" } "host-c" { "source-value" 3.890355831384662 "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" [ "Pd" ] } } ]