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 MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_002 [3.889087237417698] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.55634895 0. 0. ] [ 0. 15.55634895 0. ] [ 0. 0. 15.55634895]] Unrelaxed Cell Vector: [15.556348949670792, 0.0, 15.556348949670792, 0.0, 0.0, 15.556348949670792] Unrelaxed Cell Energy: -1000.9600003214155 Energy of Unrelaxed Cell With Vacancy: -1000.9600003214155 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:05 -995.507620* 0.1528 FIRE: 1 13:54:05 -995.511698* 0.1432 FIRE: 2 13:54:05 -995.518808* 0.1245 FIRE: 3 13:54:05 -995.527166* 0.0981 FIRE: 4 13:54:05 -995.534779* 0.0658 FIRE: 5 13:54:05 -995.540035* 0.0300 FIRE: 6 13:54:05 -995.542260* 0.0291 FIRE: 7 13:54:05 -995.542046* 0.0389 FIRE: 8 13:54:05 -995.542165* 0.0380 FIRE: 9 13:54:05 -995.542393* 0.0362 FIRE: 10 13:54:05 -995.542713* 0.0334 FIRE: 11 13:54:05 -995.543096* 0.0299 FIRE: 12 13:54:05 -995.543514* 0.0257 FIRE: 13 13:54:05 -995.543932* 0.0209 FIRE: 14 13:54:05 -995.544318* 0.0156 FIRE: 15 13:54:05 -995.544676* 0.0109 FIRE: 16 13:54:05 -995.544955* 0.0061 FIRE: 17 13:54:05 -995.545106* 0.0047 FIRE: 18 13:54:05 -995.545111* 0.0105 FIRE: 19 13:54:05 -995.545115* 0.0104 FIRE: 20 13:54:05 -995.545124* 0.0101 FIRE: 21 13:54:05 -995.545137* 0.0097 FIRE: 22 13:54:05 -995.545152* 0.0092 FIRE: 23 13:54:05 -995.545171* 0.0085 FIRE: 24 13:54:05 -995.545191* 0.0077 FIRE: 25 13:54:05 -995.545212* 0.0070 FIRE: 26 13:54:05 -995.545235* 0.0062 FIRE: 27 13:54:05 -995.545259* 0.0053 FIRE: 28 13:54:05 -995.545282* 0.0042 FIRE: 29 13:54:05 -995.545303* 0.0029 FIRE: 30 13:54:05 -995.545318* 0.0017 FIRE: 31 13:54:05 -995.545327* 0.0024 FIRE: 32 13:54:05 -995.545331* 0.0032 FIRE: 33 13:54:05 -995.545332* 0.0032 FIRE: 34 13:54:05 -995.545333* 0.0031 FIRE: 35 13:54:05 -995.545334* 0.0029 FIRE: 36 13:54:05 -995.545336* 0.0028 FIRE: 37 13:54:05 -995.545338* 0.0026 FIRE: 38 13:54:05 -995.545340* 0.0023 FIRE: 39 13:54:05 -995.545342* 0.0020 FIRE: 40 13:54:05 -995.545345* 0.0018 FIRE: 41 13:54:05 -995.545348* 0.0015 FIRE: 42 13:54:05 -995.545350* 0.0012 FIRE: 43 13:54:05 -995.545352* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502163 Iterations: 258 Function evaluations: 511 Current VFE: 1.5021633203489273 Energy of Supercell: -1000.9600003214155 Unrelaxed Cell Volume: 3764.636331386642 Current Relaxed Cell Volume: 3760.7080248810717 Current Relaxation Volume: 3.9283065055701627 Current Cell: [[1.55509358e+01 0.00000000e+00 0.00000000e+00] [7.45062053e-05 1.55509369e+01 0.00000000e+00] [5.04616021e-05 3.67682243e-05 1.55509358e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:09 -995.547837* 0.0026 FIRE: 1 13:54:09 -995.547838* 0.0024 FIRE: 2 13:54:09 -995.547841* 0.0021 FIRE: 3 13:54:09 -995.547844* 0.0017 FIRE: 4 13:54:09 -995.547847* 0.0012 FIRE: 5 13:54:09 -995.547850* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502150 Iterations: 411 Function evaluations: 708 Current VFE: 1.502150000272195 Energy of Supercell: -1000.9600003214155 Unrelaxed Cell Volume: 3764.636331386642 Current Relaxed Cell Volume: 3760.6994238154953 Current Relaxation Volume: 3.9369075711465484 Current Cell: [[1.55509244e+01 0.00000000e+00 0.00000000e+00] [1.10308620e-07 1.55509243e+01 0.00000000e+00] [4.70712969e-07 2.13618552e-07 1.55509242e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:13 -995.547850* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502150 Iterations: 108 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:16 -995.547850* 0.0008 FIRE: 1 13:54:16 -995.547851* 0.0007 FIRE: 2 13:54:16 -995.547851* 0.0007 FIRE: 3 13:54:16 -995.547852* 0.0006 FIRE: 4 13:54:16 -995.547853* 0.0005 FIRE: 5 13:54:16 -995.547854* 0.0004 FIRE: 6 13:54:16 -995.547854* 0.0003 FIRE: 7 13:54:16 -995.547855* 0.0002 FIRE: 8 13:54:16 -995.547855* 0.0001 FIRE: 9 13:54:16 -995.547855* 0.0002 FIRE: 10 13:54:16 -995.547855* 0.0002 FIRE: 11 13:54:16 -995.547855* 0.0002 FIRE: 12 13:54:16 -995.547855* 0.0001 FIRE: 13 13:54:16 -995.547855* 0.0001 FIRE: 14 13:54:16 -995.547855* 0.0001 FIRE: 15 13:54:16 -995.547855* 0.0001 FIRE: 16 13:54:16 -995.547855* 0.0001 FIRE: 17 13:54:16 -995.547855* 0.0001 FIRE: 18 13:54:16 -995.547855* 0.0001 FIRE: 19 13:54:16 -995.547855* 0.0000 FIRE: 20 13:54:16 -995.547855* 0.0000 Optimization terminated successfully. Current function value: 1.502145 Iterations: 186 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5021450635188103 Vacancy Formation Energy (unrelaxed): 1.5423803002001932 Unrelaxed Cell Volume: 3764.636331386642 Relaxed Cell Volume: 3760.6994238154953 Relaxation Volume: 3.9369075711465484 Relaxed Cell Vector: [15.550917767549569, 1.1362701541563895e-07, 15.550917320933422, 4.818022341331915e-07, 2.0970868640255255e-07, 15.55091729158928] Unrelaxed Cell Vector: [15.556348949670792, 0.0, 15.556348949670792, 0.0, 0.0, 15.556348949670792] Relaxed Cell: [[1.55509178e+01 0.00000000e+00 0.00000000e+00] [1.13627015e-07 1.55509173e+01 0.00000000e+00] [4.81802234e-07 2.09708686e-07 1.55509173e+01]] Unrelaxed Cell: [[15.55634895 0. 0. ] [ 0. 15.55634895 0. ] [ 0. 0. 15.55634895]] Supercell Size: 5 Unrelaxed Cell: [[19.44543619 0. 0. ] [ 0. 19.44543619 0. ] [ 0. 0. 19.44543619]] Unrelaxed Cell Vector: [19.44543618708849, 0.0, 19.44543618708849, 0.0, 0.0, 19.44543618708849] Unrelaxed Cell Energy: -1955.0000006278885 Energy of Unrelaxed Cell With Vacancy: -1955.0000006278885 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:19 -1949.547620* 0.1528 FIRE: 1 13:54:19 -1949.551698* 0.1432 FIRE: 2 13:54:19 -1949.558808* 0.1245 FIRE: 3 13:54:19 -1949.567167* 0.0981 FIRE: 4 13:54:19 -1949.574780* 0.0658 FIRE: 5 13:54:19 -1949.580038* 0.0300 FIRE: 6 13:54:19 -1949.582271* 0.0292 FIRE: 7 13:54:19 -1949.582089* 0.0390 FIRE: 8 13:54:19 -1949.582211* 0.0380 FIRE: 9 13:54:19 -1949.582447* 0.0362 FIRE: 10 13:54:19 -1949.582778* 0.0334 FIRE: 11 13:54:19 -1949.583177* 0.0299 FIRE: 12 13:54:19 -1949.583614* 0.0257 FIRE: 13 13:54:19 -1949.584056* 0.0208 FIRE: 14 13:54:19 -1949.584473* 0.0156 FIRE: 15 13:54:19 -1949.584870* 0.0113 FIRE: 16 13:54:19 -1949.585202* 0.0066 FIRE: 17 13:54:19 -1949.585423* 0.0061 FIRE: 18 13:54:19 -1949.585515* 0.0107 FIRE: 19 13:54:19 -1949.585509* 0.0154 FIRE: 20 13:54:19 -1949.585519* 0.0152 FIRE: 21 13:54:19 -1949.585540* 0.0147 FIRE: 22 13:54:19 -1949.585569* 0.0140 FIRE: 23 13:54:19 -1949.585606* 0.0131 FIRE: 24 13:54:19 -1949.585648* 0.0121 FIRE: 25 13:54:19 -1949.585693* 0.0111 FIRE: 26 13:54:19 -1949.585740* 0.0099 FIRE: 27 13:54:19 -1949.585790* 0.0085 FIRE: 28 13:54:19 -1949.585841* 0.0068 FIRE: 29 13:54:19 -1949.585888* 0.0048 FIRE: 30 13:54:19 -1949.585927* 0.0026 FIRE: 31 13:54:19 -1949.585955* 0.0028 FIRE: 32 13:54:19 -1949.585973* 0.0039 FIRE: 33 13:54:19 -1949.585984* 0.0055 FIRE: 34 13:54:19 -1949.585996* 0.0063 FIRE: 35 13:54:19 -1949.586014* 0.0062 FIRE: 36 13:54:19 -1949.586036* 0.0053 FIRE: 37 13:54:19 -1949.586054* 0.0040 FIRE: 38 13:54:19 -1949.586056* 0.0018 FIRE: 39 13:54:19 -1949.586057* 0.0018 FIRE: 40 13:54:19 -1949.586059* 0.0017 FIRE: 41 13:54:19 -1949.586062* 0.0016 FIRE: 42 13:54:19 -1949.586065* 0.0015 FIRE: 43 13:54:19 -1949.586068* 0.0013 FIRE: 44 13:54:19 -1949.586071* 0.0011 FIRE: 45 13:54:19 -1949.586073* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502647 Iterations: 398 Function evaluations: 711 Current VFE: 1.5026465716764505 Energy of Supercell: -1955.0000006278885 Unrelaxed Cell Volume: 7352.805334739527 Current Relaxed Cell Volume: 7348.870199486727 Current Relaxation Volume: 3.935135252800137 Current Cell: [[ 1.94419676e+01 0.00000000e+00 0.00000000e+00] [ 3.42749735e-05 1.94419649e+01 0.00000000e+00] [-6.75164624e-06 2.20710392e-05 1.94419673e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:29 -1949.587354* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502647 Iterations: 292 Function evaluations: 554 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:37 -1949.587354* 0.0008 FIRE: 1 13:54:37 -1949.587354* 0.0007 FIRE: 2 13:54:37 -1949.587355* 0.0006 FIRE: 3 13:54:37 -1949.587356* 0.0004 FIRE: 4 13:54:37 -1949.587357* 0.0003 FIRE: 5 13:54:37 -1949.587358* 0.0003 FIRE: 6 13:54:37 -1949.587359* 0.0003 FIRE: 7 13:54:37 -1949.587360* 0.0003 FIRE: 8 13:54:37 -1949.587361* 0.0003 FIRE: 9 13:54:37 -1949.587361* 0.0002 FIRE: 10 13:54:37 -1949.587361* 0.0002 FIRE: 11 13:54:37 -1949.587361* 0.0002 FIRE: 12 13:54:37 -1949.587361* 0.0002 FIRE: 13 13:54:37 -1949.587361* 0.0002 FIRE: 14 13:54:37 -1949.587361* 0.0002 FIRE: 15 13:54:37 -1949.587361* 0.0001 FIRE: 16 13:54:37 -1949.587361* 0.0001 FIRE: 17 13:54:37 -1949.587361* 0.0001 FIRE: 18 13:54:37 -1949.587361* 0.0000 FIRE: 19 13:54:37 -1949.587361* 0.0000 FIRE: 20 13:54:37 -1949.587361* 0.0000 Optimization terminated successfully. Current function value: 1.502639 Iterations: 341 Function evaluations: 668 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5026392176573609 Vacancy Formation Energy (unrelaxed): 1.5423803002004206 Unrelaxed Cell Volume: 7352.805334739527 Relaxed Cell Volume: 7348.870199486727 Relaxation Volume: 3.935135252800137 Relaxed Cell Vector: [19.441967239026802, 1.5291717385412186e-07, 19.441966673862122, -2.1843651997154683e-07, -3.3710857814202827e-07, 19.441966849076476] Unrelaxed Cell Vector: [19.44543618708849, 0.0, 19.44543618708849, 0.0, 0.0, 19.44543618708849] Relaxed Cell: [[ 1.94419672e+01 0.00000000e+00 0.00000000e+00] [ 1.52917174e-07 1.94419667e+01 0.00000000e+00] [-2.18436520e-07 -3.37108578e-07 1.94419668e+01]] Unrelaxed Cell: [[19.44543619 0. 0. ] [ 0. 19.44543619 0. ] [ 0. 0. 19.44543619]] Supercell Size: 6 Unrelaxed Cell: [[23.33452342 0. 0. ] [ 0. 23.33452342 0. ] [ 0. 0. 23.33452342]] Unrelaxed Cell Vector: [23.334523424506187, 0.0, 23.334523424506187, 0.0, 0.0, 23.334523424506187] Unrelaxed Cell Energy: -3378.2400010849396 Energy of Unrelaxed Cell With Vacancy: -3378.2400010849396 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:53 -3372.787621* 0.1528 FIRE: 1 13:54:53 -3372.791699* 0.1432 FIRE: 2 13:54:53 -3372.798809* 0.1245 FIRE: 3 13:54:53 -3372.807167* 0.0981 FIRE: 4 13:54:53 -3372.814780* 0.0658 FIRE: 5 13:54:53 -3372.820038* 0.0300 FIRE: 6 13:54:53 -3372.822272* 0.0292 FIRE: 7 13:54:53 -3372.822091* 0.0390 FIRE: 8 13:54:53 -3372.822214* 0.0380 FIRE: 9 13:54:53 -3372.822450* 0.0362 FIRE: 10 13:54:53 -3372.822781* 0.0334 FIRE: 11 13:54:53 -3372.823182* 0.0299 FIRE: 12 13:54:53 -3372.823620* 0.0257 FIRE: 13 13:54:53 -3372.824066* 0.0208 FIRE: 14 13:54:53 -3372.824486* 0.0156 FIRE: 15 13:54:53 -3372.824889* 0.0113 FIRE: 16 13:54:53 -3372.825229* 0.0067 FIRE: 17 13:54:53 -3372.825465* 0.0062 FIRE: 18 13:54:54 -3372.825580* 0.0107 FIRE: 19 13:54:54 -3372.825607* 0.0155 FIRE: 20 13:54:54 -3372.825618* 0.0152 FIRE: 21 13:54:54 -3372.825640* 0.0148 FIRE: 22 13:54:54 -3372.825672* 0.0141 FIRE: 23 13:54:54 -3372.825712* 0.0132 FIRE: 24 13:54:54 -3372.825758* 0.0121 FIRE: 25 13:54:54 -3372.825808* 0.0111 FIRE: 26 13:54:54 -3372.825860* 0.0099 FIRE: 27 13:54:54 -3372.825917* 0.0085 FIRE: 28 13:54:54 -3372.825976* 0.0068 FIRE: 29 13:54:54 -3372.826033* 0.0049 FIRE: 30 13:54:54 -3372.826086* 0.0027 FIRE: 31 13:54:54 -3372.826130* 0.0030 FIRE: 32 13:54:54 -3372.826166* 0.0041 FIRE: 33 13:54:54 -3372.826200* 0.0053 FIRE: 34 13:54:54 -3372.826238* 0.0061 FIRE: 35 13:54:54 -3372.826285* 0.0060 FIRE: 36 13:54:54 -3372.826338* 0.0049 FIRE: 37 13:54:54 -3372.826386* 0.0034 FIRE: 38 13:54:54 -3372.826408* 0.0015 FIRE: 39 13:54:54 -3372.826395* 0.0029 FIRE: 40 13:54:54 -3372.826397* 0.0028 FIRE: 41 13:54:54 -3372.826400* 0.0025 FIRE: 42 13:54:54 -3372.826403* 0.0020 FIRE: 43 13:54:54 -3372.826408* 0.0015 FIRE: 44 13:54:54 -3372.826411* 0.0011 FIRE: 45 13:54:54 -3372.826414* 0.0006 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502846 Iterations: 373 Function evaluations: 666 Current VFE: 1.502845841524504 Energy of Supercell: -3378.2400010849396 Unrelaxed Cell Volume: 12705.647618429914 Current Relaxed Cell Volume: 12701.71491294281 Current Relaxation Volume: 3.932705487102794 Current Cell: [[2.33321160e+01 0.00000000e+00 0.00000000e+00] [3.46488999e-06 2.33321152e+01 0.00000000e+00] [1.24150895e-06 2.17998374e-07 2.33321157e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:15 -3372.827155* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502846 Iterations: 113 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:23 -3372.827155* 0.0006 FIRE: 1 13:55:23 -3372.827156* 0.0005 FIRE: 2 13:55:23 -3372.827156* 0.0005 FIRE: 3 13:55:23 -3372.827157* 0.0004 FIRE: 4 13:55:23 -3372.827158* 0.0003 FIRE: 5 13:55:23 -3372.827159* 0.0003 FIRE: 6 13:55:23 -3372.827160* 0.0004 FIRE: 7 13:55:23 -3372.827160* 0.0005 FIRE: 8 13:55:23 -3372.827161* 0.0005 FIRE: 9 13:55:23 -3372.827162* 0.0004 FIRE: 10 13:55:23 -3372.827162* 0.0002 FIRE: 11 13:55:23 -3372.827162* 0.0001 FIRE: 12 13:55:23 -3372.827162* 0.0001 FIRE: 13 13:55:23 -3372.827162* 0.0001 FIRE: 14 13:55:24 -3372.827162* 0.0001 FIRE: 15 13:55:24 -3372.827162* 0.0001 FIRE: 16 13:55:24 -3372.827162* 0.0001 FIRE: 17 13:55:24 -3372.827162* 0.0001 FIRE: 18 13:55:24 -3372.827162* 0.0000 FIRE: 19 13:55:24 -3372.827162* 0.0001 FIRE: 20 13:55:24 -3372.827162* 0.0001 Optimization terminated successfully. Current function value: 1.502839 Iterations: 184 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5028388335913405 Vacancy Formation Energy (unrelaxed): 1.5423803001995111 Unrelaxed Cell Volume: 12705.647618429914 Relaxed Cell Volume: 12701.71491294281 Relaxation Volume: 3.932705487102794 Relaxed Cell Vector: [23.332116357295583, 3.541251394300944e-06, 23.332115833827704, 1.2681492203429266e-06, 2.174164136878179e-07, 23.33211650221875] Unrelaxed Cell Vector: [23.334523424506187, 0.0, 23.334523424506187, 0.0, 0.0, 23.334523424506187] Relaxed Cell: [[2.33321164e+01 0.00000000e+00 0.00000000e+00] [3.54125139e-06 2.33321158e+01 0.00000000e+00] [1.26814922e-06 2.17416414e-07 2.33321165e+01]] Unrelaxed Cell: [[23.33452342 0. 0. ] [ 0. 23.33452342 0. ] [ 0. 0. 23.33452342]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5423803002001932, 1.5423803002004206, 1.5423803001995111] Formation Energy By Size: [1.5021450635188103, 1.5026392176573609, 1.5028388335913405] Relaxation Volume By Size: [3.9369075711465484, 3.935135252800137, 3.932705487102794] [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: [1.5423803 1.5423803] Fitting Results: (array([ 1.54238030e+00, -2.98163182e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.50214506 1.50263922] Fitting Results: (array([ 1.50315767, -0.0648071 ]), 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: [3.93690757 3.93513525] Fitting Results: (array([3.93327577, 0.23243519]), 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: [1.5423803 1.5423803] Fitting Results: (array([1.54238030e+00, 2.69821252e-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: [1.50263922 1.50283883] Fitting Results: (array([ 1.50311303, -0.05922671]), 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: [3.93513525 3.93270549] Fitting Results: (array([3.9293679 , 0.72091949]), 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: [1.5423803 1.5423803 1.5423803] Fitting Results: (array([1.54238030e+00, 4.63780782e-11]), array([3.11521232e-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: [1.50214506 1.50263922 1.50283883] Fitting Results: (array([ 1.50313804, -0.06338802]), array([1.08019442e-10]), 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: [3.93690757 3.93513525 3.93270549] Fitting Results: (array([3.93155705, 0.35665574]), array([8.2770076e-07]), 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: [1.5423803 1.5423803 1.5423803] Fitting Results: (array([ 1.54238030e+00, 1.56958009e-09, -5.28802228e-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: [1.50214506 1.50263922 1.50283883] Fitting Results: (array([ 1.50307696, -0.0350242 , -0.0984692 ]), 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: [3.93690757 3.93513525 3.93270549] Fitting Results: (array([ 3.92621054, 2.83950502, -8.61958044]), 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: [1.5423803 1.5423803 1.5423803] Fitting Results: (array([ 1.54238030e+00, 8.50332357e-10, -1.02217798e-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: [1.50214506 1.50263922 1.50283883] Fitting Results: (array([ 1.50308747, -0.04841744, -0.19034158]), 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: [3.93690757 3.93513525 3.93270549] Fitting Results: (array([ 3.92713006, 1.66711702, -16.66170233]), 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: [1.5423803 1.5423803 1.5423803] Fitting Results: (array([ 1.54238030e+00, 6.14071976e-10, -2.72551073e-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: [1.50214506 1.50263922 1.50283883] Fitting Results: (array([ 1.50309423, -0.05281689, -0.50752219]), 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: [3.93690757 3.93513525 3.93270549] Fitting Results: (array([ 3.92772248, 1.28200799, -44.42636157]), 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: [[1.5423803002006584, 1.5423803001982619], [1.5423803001996046], [1.5423803001963252], [1.5423803001968894], [1.5423803001972518]] Formation Energy Fits By Size: [[1.5031576744584625, 1.5031130313028513], [1.5031380399068806], [1.5030769619983166], [1.5030874665002776], [1.5030942341846978]] Relaxation Volume Fits By Size: [[3.9332757712563593, 3.929367896859192], [3.931557045051269], [3.926210541385982], [3.927130061381914], [3.927722476060381]] [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" 1.5423803001982619 "source-unit" "eV" "source-std-uncert-value" 7.007933163550019e-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" 3.889087237417698 "source-unit" "angstrom" } "host-b" { "source-value" 3.889087237417698 "source-unit" "angstrom" } "host-c" { "source-value" 3.889087237417698 "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" 3.9100000012555394 "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" 3.889087237417698 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.889087237417698 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.889087237417698 "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" 1.5031130313028513 "source-unit" "eV" "source-std-uncert-value" 3.674378664266797e-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" 3.889087237417698 "source-unit" "angstrom" } "host-b" { "source-value" 3.889087237417698 "source-unit" "angstrom" } "host-c" { "source-value" 3.889087237417698 "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" 3.9100000012555394 "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" 3.889087237417698 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.889087237417698 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.889087237417698 "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" 3.929367896859192 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0033003157018935835 } "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" 3.889087237417698 "source-unit" "angstrom" } "host-b" { "source-value" 3.889087237417698 "source-unit" "angstrom" } "host-c" { "source-value" 3.889087237417698 "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" ] } } ]