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: Ni fcc EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 [3.518474650382997] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.0738986 0. 0. ] [ 0. 14.0738986 0. ] [ 0. 0. 14.0738986]] Unrelaxed Cell Vector: [14.073898601531988, 0.0, 14.073898601531988, 0.0, 0.0, 14.073898601531988] Unrelaxed Cell Energy: -1112.505516371552 Energy of Unrelaxed Cell With Vacancy: -1112.505516371552 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:22 -1106.354949* 0.7332 FIRE: 1 13:58:22 -1106.419485* 0.6492 FIRE: 2 13:58:22 -1106.519496* 0.4883 FIRE: 3 13:58:22 -1106.609787* 0.2669 FIRE: 4 13:58:22 -1106.650908* 0.0983 FIRE: 5 13:58:22 -1106.636681* 0.2122 FIRE: 6 13:58:22 -1106.638845* 0.2043 FIRE: 7 13:58:22 -1106.642868* 0.1886 FIRE: 8 13:58:22 -1106.648183* 0.1659 FIRE: 9 13:58:22 -1106.654046* 0.1369 FIRE: 10 13:58:22 -1106.659655* 0.1029 FIRE: 11 13:58:22 -1106.664266* 0.0652 FIRE: 12 13:58:22 -1106.667324* 0.0332 FIRE: 13 13:58:22 -1106.668632* 0.0175 FIRE: 14 13:58:22 -1106.668049* 0.0572 FIRE: 15 13:58:22 -1106.668111* 0.0565 FIRE: 16 13:58:22 -1106.668231* 0.0550 FIRE: 17 13:58:22 -1106.668404* 0.0528 FIRE: 18 13:58:22 -1106.668620* 0.0500 FIRE: 19 13:58:22 -1106.668869* 0.0465 FIRE: 20 13:58:22 -1106.669138* 0.0424 FIRE: 21 13:58:22 -1106.669414* 0.0378 FIRE: 22 13:58:22 -1106.669712* 0.0322 FIRE: 23 13:58:22 -1106.670014* 0.0255 FIRE: 24 13:58:22 -1106.670295* 0.0177 FIRE: 25 13:58:22 -1106.670525* 0.0090 FIRE: 26 13:58:22 -1106.670681* 0.0097 FIRE: 27 13:58:22 -1106.670764* 0.0119 FIRE: 28 13:58:22 -1106.670804* 0.0162 FIRE: 29 13:58:22 -1106.670813* 0.0160 FIRE: 30 13:58:22 -1106.670831* 0.0155 FIRE: 31 13:58:22 -1106.670857* 0.0148 FIRE: 32 13:58:22 -1106.670889* 0.0138 FIRE: 33 13:58:22 -1106.670927* 0.0127 FIRE: 34 13:58:22 -1106.670967* 0.0113 FIRE: 35 13:58:22 -1106.671010* 0.0098 FIRE: 36 13:58:22 -1106.671055* 0.0079 FIRE: 37 13:58:22 -1106.671103* 0.0064 FIRE: 38 13:58:22 -1106.671148* 0.0051 FIRE: 39 13:58:22 -1106.671187* 0.0049 FIRE: 40 13:58:22 -1106.671216* 0.0046 FIRE: 41 13:58:22 -1106.671235* 0.0053 FIRE: 42 13:58:22 -1106.671248* 0.0075 FIRE: 43 13:58:22 -1106.671261* 0.0089 FIRE: 44 13:58:22 -1106.671278* 0.0091 FIRE: 45 13:58:22 -1106.671301* 0.0081 FIRE: 46 13:58:22 -1106.671322* 0.0056 FIRE: 47 13:58:22 -1106.671327* 0.0021 FIRE: 48 13:58:22 -1106.671327* 0.0021 FIRE: 49 13:58:22 -1106.671329* 0.0020 FIRE: 50 13:58:22 -1106.671330* 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.482842 Iterations: 279 Function evaluations: 549 Current VFE: 1.4828420199514767 Energy of Supercell: -1112.505516371552 Unrelaxed Cell Volume: 2787.682143400267 Current Relaxed Cell Volume: 2782.53932643229 Current Relaxation Volume: 5.142816967976614 Current Cell: [[1.40652385e+01 0.00000000e+00 0.00000000e+00] [1.91473994e-06 1.40652386e+01 0.00000000e+00] [7.76318784e-05 7.69569763e-05 1.40652387e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:26 -1106.676950* 0.0092 FIRE: 1 13:58:26 -1106.676973* 0.0080 FIRE: 2 13:58:26 -1106.677010* 0.0057 FIRE: 3 13:58:26 -1106.677050* 0.0030 FIRE: 4 13:58:26 -1106.677081* 0.0020 FIRE: 5 13:58:26 -1106.677098* 0.0028 FIRE: 6 13:58:26 -1106.677104* 0.0043 FIRE: 7 13:58:26 -1106.677105* 0.0042 FIRE: 8 13:58:26 -1106.677107* 0.0039 FIRE: 9 13:58:26 -1106.677109* 0.0035 FIRE: 10 13:58:26 -1106.677112* 0.0029 FIRE: 11 13:58:26 -1106.677115* 0.0023 FIRE: 12 13:58:26 -1106.677117* 0.0016 FIRE: 13 13:58:26 -1106.677119* 0.0009 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.482669 Iterations: 154 Function evaluations: 351 Current VFE: 1.4826690486604548 Energy of Supercell: -1112.505516371552 Unrelaxed Cell Volume: 2787.682143400267 Current Relaxed Cell Volume: 2782.4135068013034 Current Relaxation Volume: 5.26863659896344 Current Cell: [[1.40650270e+01 0.00000000e+00 0.00000000e+00] [1.97127823e-06 1.40650260e+01 0.00000000e+00] [7.68918070e-05 7.76635854e-05 1.40650268e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:28 -1106.677123* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.482669 Iterations: 172 Function evaluations: 378 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:30 -1106.677123* 0.0007 FIRE: 1 13:58:30 -1106.677123* 0.0007 FIRE: 2 13:58:30 -1106.677124* 0.0006 FIRE: 3 13:58:30 -1106.677125* 0.0005 FIRE: 4 13:58:30 -1106.677127* 0.0004 FIRE: 5 13:58:30 -1106.677128* 0.0003 FIRE: 6 13:58:30 -1106.677128* 0.0002 FIRE: 7 13:58:30 -1106.677129* 0.0003 FIRE: 8 13:58:30 -1106.677129* 0.0003 FIRE: 9 13:58:30 -1106.677129* 0.0003 FIRE: 10 13:58:30 -1106.677129* 0.0003 FIRE: 11 13:58:30 -1106.677129* 0.0003 FIRE: 12 13:58:30 -1106.677129* 0.0002 FIRE: 13 13:58:30 -1106.677129* 0.0002 FIRE: 14 13:58:30 -1106.677129* 0.0001 FIRE: 15 13:58:30 -1106.677129* 0.0001 FIRE: 16 13:58:30 -1106.677129* 0.0000 FIRE: 17 13:58:30 -1106.677129* 0.0000 FIRE: 18 13:58:30 -1106.677129* 0.0001 FIRE: 19 13:58:30 -1106.677129* 0.0001 FIRE: 20 13:58:30 -1106.677129* 0.0001 Optimization terminated successfully. Current function value: 1.482663 Iterations: 300 Function evaluations: 609 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4826628354383047 Vacancy Formation Energy (unrelaxed): 1.8048422865824705 Unrelaxed Cell Volume: 2787.682143400267 Relaxed Cell Volume: 2782.4135068013034 Relaxation Volume: 5.26863659896344 Relaxed Cell Vector: [14.065011394905678, 4.411475250014934e-06, 14.065011590304834, 1.095360348284353e-08, -1.9217758040051596e-07, 14.065012307689372] Unrelaxed Cell Vector: [14.073898601531988, 0.0, 14.073898601531988, 0.0, 0.0, 14.073898601531988] Relaxed Cell: [[ 1.40650114e+01 0.00000000e+00 0.00000000e+00] [ 4.41147525e-06 1.40650116e+01 0.00000000e+00] [ 1.09536035e-08 -1.92177580e-07 1.40650123e+01]] Unrelaxed Cell: [[14.0738986 0. 0. ] [ 0. 14.0738986 0. ] [ 0. 0. 14.0738986]] Supercell Size: 5 Unrelaxed Cell: [[17.59237325 0. 0. ] [ 0. 17.59237325 0. ] [ 0. 0. 17.59237325]] Unrelaxed Cell Vector: [17.592373251914985, 0.0, 17.592373251914985, 0.0, 0.0, 17.592373251914985] Unrelaxed Cell Energy: -2172.8623366628817 Energy of Unrelaxed Cell With Vacancy: -2172.8623366628817 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:34 -2166.711770* 0.7332 FIRE: 1 13:58:34 -2166.776305* 0.6492 FIRE: 2 13:58:34 -2166.876316* 0.4883 FIRE: 3 13:58:34 -2166.966605* 0.2669 FIRE: 4 13:58:34 -2167.007724* 0.0983 FIRE: 5 13:58:34 -2166.993506* 0.2123 FIRE: 6 13:58:34 -2166.995674* 0.2043 FIRE: 7 13:58:34 -2166.999703* 0.1886 FIRE: 8 13:58:34 -2167.005028* 0.1659 FIRE: 9 13:58:34 -2167.010908* 0.1370 FIRE: 10 13:58:34 -2167.016537* 0.1029 FIRE: 11 13:58:34 -2167.021176* 0.0652 FIRE: 12 13:58:34 -2167.024272* 0.0330 FIRE: 13 13:58:34 -2167.025638* 0.0173 FIRE: 14 13:58:34 -2167.025144* 0.0571 FIRE: 15 13:58:34 -2167.025208* 0.0563 FIRE: 16 13:58:34 -2167.025334* 0.0549 FIRE: 17 13:58:34 -2167.025514* 0.0527 FIRE: 18 13:58:34 -2167.025740* 0.0499 FIRE: 19 13:58:34 -2167.026001* 0.0464 FIRE: 20 13:58:34 -2167.026285* 0.0423 FIRE: 21 13:58:34 -2167.026579* 0.0377 FIRE: 22 13:58:34 -2167.026900* 0.0322 FIRE: 23 13:58:34 -2167.027233* 0.0255 FIRE: 24 13:58:34 -2167.027554* 0.0178 FIRE: 25 13:58:34 -2167.027837* 0.0092 FIRE: 26 13:58:34 -2167.028063* 0.0102 FIRE: 27 13:58:34 -2167.028236* 0.0126 FIRE: 28 13:58:34 -2167.028385* 0.0156 FIRE: 29 13:58:34 -2167.028555* 0.0207 FIRE: 30 13:58:34 -2167.028785* 0.0226 FIRE: 31 13:58:34 -2167.029075* 0.0209 FIRE: 32 13:58:34 -2167.029365* 0.0151 FIRE: 33 13:58:34 -2167.029540* 0.0055 FIRE: 34 13:58:34 -2167.029508* 0.0084 FIRE: 35 13:58:34 -2167.029517* 0.0081 FIRE: 36 13:58:34 -2167.029533* 0.0075 FIRE: 37 13:58:34 -2167.029553* 0.0066 FIRE: 38 13:58:34 -2167.029575* 0.0055 FIRE: 39 13:58:34 -2167.029594* 0.0042 FIRE: 40 13:58:34 -2167.029609* 0.0028 FIRE: 41 13:58:34 -2167.029618* 0.0016 FIRE: 42 13:58:34 -2167.029622* 0.0026 FIRE: 43 13:58:34 -2167.029622* 0.0035 FIRE: 44 13:58:34 -2167.029622* 0.0034 FIRE: 45 13:58:34 -2167.029623* 0.0033 FIRE: 46 13:58:34 -2167.029625* 0.0032 FIRE: 47 13:58:34 -2167.029627* 0.0030 FIRE: 48 13:58:34 -2167.029628* 0.0027 FIRE: 49 13:58:34 -2167.029631* 0.0025 FIRE: 50 13:58:34 -2167.029633* 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.484069 Iterations: 318 Function evaluations: 610 Current VFE: 1.4840690347227792 Energy of Supercell: -2172.8623366628817 Unrelaxed Cell Volume: 5444.691686328651 Current Relaxed Cell Volume: 5439.4104823657935 Current Relaxation Volume: 5.281203962857035 Current Cell: [[1.75866826e+01 0.00000000e+00 0.00000000e+00] [6.64347289e-05 1.75866846e+01 0.00000000e+00] [4.41363303e-05 3.93770686e-05 1.75866828e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:39 -2167.032543* 0.0055 FIRE: 1 13:58:39 -2167.032551* 0.0047 FIRE: 2 13:58:39 -2167.032564* 0.0034 FIRE: 3 13:58:39 -2167.032577* 0.0021 FIRE: 4 13:58:39 -2167.032588* 0.0013 FIRE: 5 13:58:39 -2167.032593* 0.0022 FIRE: 6 13:58:39 -2167.032596* 0.0030 FIRE: 7 13:58:39 -2167.032596* 0.0029 FIRE: 8 13:58:39 -2167.032597* 0.0027 FIRE: 9 13:58:39 -2167.032598* 0.0024 FIRE: 10 13:58:39 -2167.032599* 0.0020 FIRE: 11 13:58:39 -2167.032600* 0.0016 FIRE: 12 13:58:39 -2167.032601* 0.0011 FIRE: 13 13:58:39 -2167.032601* 0.0006 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.484010 Iterations: 149 Function evaluations: 347 Current VFE: 1.4840100869323578 Energy of Supercell: -2172.8623366628817 Unrelaxed Cell Volume: 5444.691686328651 Current Relaxed Cell Volume: 5439.335902061554 Current Relaxation Volume: 5.355784267096169 Current Cell: [[1.75866019e+01 0.00000000e+00 0.00000000e+00] [6.63733743e-05 1.75866028e+01 0.00000000e+00] [4.42595940e-05 4.02756212e-05 1.75866042e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:42 -2167.032602* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.484010 Iterations: 230 Function evaluations: 465 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:47 -2167.032602* 0.0005 FIRE: 1 13:58:47 -2167.032602* 0.0005 FIRE: 2 13:58:47 -2167.032603* 0.0004 FIRE: 3 13:58:47 -2167.032603* 0.0004 FIRE: 4 13:58:47 -2167.032604* 0.0003 FIRE: 5 13:58:47 -2167.032604* 0.0002 FIRE: 6 13:58:47 -2167.032605* 0.0002 FIRE: 7 13:58:47 -2167.032605* 0.0003 FIRE: 8 13:58:47 -2167.032606* 0.0002 FIRE: 9 13:58:47 -2167.032606* 0.0001 FIRE: 10 13:58:47 -2167.032606* 0.0001 FIRE: 11 13:58:47 -2167.032606* 0.0001 FIRE: 12 13:58:47 -2167.032606* 0.0001 FIRE: 13 13:58:47 -2167.032606* 0.0001 FIRE: 14 13:58:47 -2167.032606* 0.0001 FIRE: 15 13:58:47 -2167.032606* 0.0001 FIRE: 16 13:58:47 -2167.032606* 0.0001 FIRE: 17 13:58:47 -2167.032606* 0.0001 FIRE: 18 13:58:47 -2167.032606* 0.0001 FIRE: 19 13:58:47 -2167.032606* 0.0000 FIRE: 20 13:58:47 -2167.032606* 0.0000 Optimization terminated successfully. Current function value: 1.484006 Iterations: 335 Function evaluations: 655 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4840059794114495 Vacancy Formation Energy (unrelaxed): 1.8048422866013425 Unrelaxed Cell Volume: 5444.691686328651 Relaxed Cell Volume: 5439.335902061554 Relaxation Volume: 5.355784267096169 Relaxed Cell Vector: [17.58659372637601, 6.235739366895047e-07, 17.58659531652206, 1.6151521967448056e-06, -3.083963596941889e-06, 17.586599187259807] Unrelaxed Cell Vector: [17.592373251914985, 0.0, 17.592373251914985, 0.0, 0.0, 17.592373251914985] Relaxed Cell: [[ 1.75865937e+01 0.00000000e+00 0.00000000e+00] [ 6.23573937e-07 1.75865953e+01 0.00000000e+00] [ 1.61515220e-06 -3.08396360e-06 1.75865992e+01]] Unrelaxed Cell: [[17.59237325 0. 0. ] [ 0. 17.59237325 0. ] [ 0. 0. 17.59237325]] Supercell Size: 6 Unrelaxed Cell: [[21.1108479 0. 0. ] [ 0. 21.1108479 0. ] [ 0. 0. 21.1108479]] Unrelaxed Cell Vector: [21.110847902297984, 0.0, 21.110847902297984, 0.0, 0.0, 21.110847902297984] Unrelaxed Cell Energy: -3754.706117759025 Energy of Unrelaxed Cell With Vacancy: -3754.706117759025 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:52 -3748.555551* 0.7332 FIRE: 1 13:58:52 -3748.620086* 0.6492 FIRE: 2 13:58:52 -3748.720097* 0.4883 FIRE: 3 13:58:52 -3748.810386* 0.2669 FIRE: 4 13:58:52 -3748.851505* 0.0983 FIRE: 5 13:58:52 -3748.837286* 0.2123 FIRE: 6 13:58:52 -3748.839453* 0.2043 FIRE: 7 13:58:52 -3748.843483* 0.1886 FIRE: 8 13:58:52 -3748.848808* 0.1659 FIRE: 9 13:58:52 -3748.854687* 0.1370 FIRE: 10 13:58:52 -3748.860316* 0.1029 FIRE: 11 13:58:52 -3748.864955* 0.0652 FIRE: 12 13:58:52 -3748.868052* 0.0330 FIRE: 13 13:58:52 -3748.869422* 0.0173 FIRE: 14 13:58:52 -3748.868935* 0.0571 FIRE: 15 13:58:52 -3748.869000* 0.0563 FIRE: 16 13:58:52 -3748.869126* 0.0549 FIRE: 17 13:58:52 -3748.869307* 0.0527 FIRE: 18 13:58:52 -3748.869535* 0.0499 FIRE: 19 13:58:52 -3748.869798* 0.0464 FIRE: 20 13:58:52 -3748.870085* 0.0423 FIRE: 21 13:58:52 -3748.870382* 0.0377 FIRE: 22 13:58:52 -3748.870708* 0.0322 FIRE: 23 13:58:52 -3748.871046* 0.0255 FIRE: 24 13:58:52 -3748.871374* 0.0178 FIRE: 25 13:58:52 -3748.871667* 0.0093 FIRE: 26 13:58:52 -3748.871907* 0.0102 FIRE: 27 13:58:52 -3748.872097* 0.0126 FIRE: 28 13:58:52 -3748.872269* 0.0156 FIRE: 29 13:58:52 -3748.872470* 0.0206 FIRE: 30 13:58:52 -3748.872740* 0.0226 FIRE: 31 13:58:53 -3748.873084* 0.0209 FIRE: 32 13:58:53 -3748.873445* 0.0151 FIRE: 33 13:58:53 -3748.873711* 0.0056 FIRE: 34 13:58:53 -3748.873792* 0.0081 FIRE: 35 13:58:53 -3748.873802* 0.0078 FIRE: 36 13:58:53 -3748.873822* 0.0072 FIRE: 37 13:58:53 -3748.873847* 0.0063 FIRE: 38 13:58:53 -3748.873875* 0.0052 FIRE: 39 13:58:53 -3748.873902* 0.0039 FIRE: 40 13:58:53 -3748.873925* 0.0026 FIRE: 41 13:58:53 -3748.873944* 0.0015 FIRE: 42 13:58:53 -3748.873960* 0.0025 FIRE: 43 13:58:53 -3748.873974* 0.0033 FIRE: 44 13:58:53 -3748.873988* 0.0037 FIRE: 45 13:58:53 -3748.874006* 0.0035 FIRE: 46 13:58:53 -3748.874026* 0.0025 FIRE: 47 13:58:53 -3748.874042* 0.0018 FIRE: 48 13:58:53 -3748.874048* 0.0013 FIRE: 49 13:58:53 -3748.874048* 0.0013 FIRE: 50 13:58:53 -3748.874049* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.484627 Iterations: 262 Function evaluations: 515 Current VFE: 1.4846268104779483 Energy of Supercell: -3754.706117759025 Unrelaxed Cell Volume: 9408.427233975915 Current Relaxed Cell Volume: 9403.043744529747 Current Relaxation Volume: 5.383489446168824 Current Cell: [[2.11068192e+01 0.00000000e+00 0.00000000e+00] [3.61614042e-05 2.11068237e+01 0.00000000e+00] [9.48489035e-06 7.11008305e-05 2.11068189e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:59:00 -3748.875766* 0.0040 FIRE: 1 13:59:00 -3748.875769* 0.0036 FIRE: 2 13:59:00 -3748.875774* 0.0028 FIRE: 3 13:59:00 -3748.875777* 0.0017 FIRE: 4 13:59:00 -3748.875779* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.484614 Iterations: 285 Function evaluations: 540 Current VFE: 1.4846135396487625 Energy of Supercell: -3754.706117759025 Unrelaxed Cell Volume: 9408.427233975915 Current Relaxed Cell Volume: 9403.019101606007 Current Relaxation Volume: 5.408132369908344 Current Cell: [[ 2.11068036e+01 0.00000000e+00 0.00000000e+00] [ 2.52091554e-06 2.11067997e+01 0.00000000e+00] [ 1.49495136e-05 -1.97538352e-06 2.11068032e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:59:08 -3748.875780* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.484614 Iterations: 135 Function evaluations: 318 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:59:12 -3748.875780* 0.0006 FIRE: 1 13:59:12 -3748.875780* 0.0005 FIRE: 2 13:59:12 -3748.875781* 0.0004 FIRE: 3 13:59:12 -3748.875781* 0.0004 FIRE: 4 13:59:12 -3748.875782* 0.0003 FIRE: 5 13:59:12 -3748.875782* 0.0003 FIRE: 6 13:59:12 -3748.875783* 0.0003 FIRE: 7 13:59:13 -3748.875783* 0.0003 FIRE: 8 13:59:13 -3748.875784* 0.0002 FIRE: 9 13:59:13 -3748.875784* 0.0003 FIRE: 10 13:59:13 -3748.875784* 0.0004 FIRE: 11 13:59:13 -3748.875784* 0.0003 FIRE: 12 13:59:13 -3748.875784* 0.0002 FIRE: 13 13:59:13 -3748.875784* 0.0001 FIRE: 14 13:59:13 -3748.875784* 0.0001 FIRE: 15 13:59:13 -3748.875784* 0.0001 FIRE: 16 13:59:13 -3748.875784* 0.0001 FIRE: 17 13:59:13 -3748.875784* 0.0001 FIRE: 18 13:59:13 -3748.875784* 0.0001 FIRE: 19 13:59:13 -3748.875784* 0.0001 FIRE: 20 13:59:13 -3748.875784* 0.0000 Optimization terminated successfully. Current function value: 1.484609 Iterations: 198 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.4846086908160032 Vacancy Formation Energy (unrelaxed): 1.8048422866258989 Unrelaxed Cell Volume: 9408.427233975915 Relaxed Cell Volume: 9403.019101606007 Relaxation Volume: 5.408132369908344 Relaxed Cell Vector: [21.106807115167506, 2.5707904762649055e-06, 21.106809877439442, 1.4454484128317067e-05, -2.0426476774790244e-06, 21.10680862393697] Unrelaxed Cell Vector: [21.110847902297984, 0.0, 21.110847902297984, 0.0, 0.0, 21.110847902297984] Relaxed Cell: [[ 2.11068071e+01 0.00000000e+00 0.00000000e+00] [ 2.57079048e-06 2.11068099e+01 0.00000000e+00] [ 1.44544841e-05 -2.04264768e-06 2.11068086e+01]] Unrelaxed Cell: [[21.1108479 0. 0. ] [ 0. 21.1108479 0. ] [ 0. 0. 21.1108479]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.8048422865824705, 1.8048422866013425, 1.8048422866258989] Formation Energy By Size: [1.4826628354383047, 1.4840059794114495, 1.4846086908160032] Relaxation Volume By Size: [5.26863659896344, 5.355784267096169, 5.408132369908344] [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: [1.80484229 1.80484229] Fitting Results: (array([ 1.80484229e+00, -2.47500110e-09]), 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: [1.48266284 1.48400598] Fitting Results: (array([ 1.48541518, -0.17615003]), 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: [5.2686366 5.35578427] Fitting Results: (array([ 5.44721789, -11.42920238]), 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: [1.80484229 1.80484229] Fitting Results: (array([ 1.80484229e+00, -7.28601233e-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: [1.48400598 1.48460869] Fitting Results: (array([ 1.48543659, -0.17882646]), 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: [5.35578427 5.40813237] Fitting Results: (array([ 5.4800391 , -15.53185468]), 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: [1.80484229 1.80484229 1.80484229] Fitting Results: (array([ 1.80484229e+00, -3.69841705e-09]), array([8.02848761e-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: [1.48266284 1.48400598 1.48460869] Fitting Results: (array([ 1.4854246 , -0.17683064]), array([2.48475959e-11]), 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: [5.2686366 5.35578427 5.40813237] Fitting Results: (array([ 5.46165302, -12.47249839]), array([5.83850369e-05]), 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: [1.80484229 1.80484229 1.80484229] Fitting Results: (array([ 1.80484229e+00, -2.81513270e-08, 8.48919131e-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: [1.48266284 1.48400598 1.48460869] Fitting Results: (array([ 1.48545389, -0.1904343 , 0.04722714]), 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: [5.2686366 5.35578427 5.40813237] Fitting Results: (array([ 5.50655691, -33.32530225, 72.39360932]), 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: [1.80484229 1.80484229 1.80484229] Fitting Results: (array([ 1.80484229e+00, -1.66047952e-08, 1.64096593e-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: [1.48266284 1.48400598 1.48460869] Fitting Results: (array([ 1.48544885, -0.18401073, 0.09129035]), 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: [5.2686366 5.35578427 5.40813237] Fitting Results: (array([ 5.4988341 , -23.47872108, 139.93729473]), 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: [1.80484229 1.80484229 1.80484229] Fitting Results: (array([ 1.80484229e+00, -1.28119607e-08, 4.37543202e-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: [1.48266284 1.48400598 1.48460869] Fitting Results: (array([ 1.48544561, -0.18190069, 0.2434144 ]), 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: [5.2686366 5.35578427 5.40813237] Fitting Results: (array([ 5.49385856, -20.24429067, 373.12543046]), 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: [[1.8048422866211415, 1.8048422866596303], [1.8048422866380696], [1.804842286690727], [1.804842286681671], [1.8048422866758351]] Formation Energy Fits By Size: [[1.485415179645568, 1.4854365910969833], [1.4854245966377482], [1.4854538904153456], [1.4854488523164417], [1.4854456064449475]] Relaxation Volume Fits By Size: [[5.447217886120669, 5.480039104540454], [5.46165301950724], [5.5065569101511365], [5.49883410139104], [5.493858564927727]] [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" 1.8048422866596303 "source-unit" "eV" "source-std-uncert-value" 4.848832759407413e-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" 3.518474650382997 "source-unit" "angstrom" } "host-b" { "source-value" 3.518474650382997 "source-unit" "angstrom" } "host-c" { "source-value" 3.518474650382997 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.345724673327022 "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" 3.518474650382997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.518474650382997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.518474650382997 "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" [ "Ni" ] } } { "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" 1.4854365910969833 "source-unit" "eV" "source-std-uncert-value" 1.796601221546595e-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" 3.518474650382997 "source-unit" "angstrom" } "host-b" { "source-value" 3.518474650382997 "source-unit" "angstrom" } "host-c" { "source-value" 3.518474650382997 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.345724673327022 "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" 3.518474650382997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.518474650382997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.518474650382997 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.480039104540454 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02785345698802594 } "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" 3.518474650382997 "source-unit" "angstrom" } "host-b" { "source-value" 3.518474650382997 "source-unit" "angstrom" } "host-c" { "source-value" 3.518474650382997 "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" [ "Ni" ] } } ]