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_ZhouJohnsonWadley_2004NISTretabulation_Ni__MO_593762436933_000 [3.519618335366251] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07847334 0. 0. ] [ 0. 14.07847334 0. ] [ 0. 0. 14.07847334]] Unrelaxed Cell Vector: [14.078473341465005, 0.0, 14.078473341465005, 0.0, 0.0, 14.078473341465005] Unrelaxed Cell Energy: -1139.1992560126873 Energy of Unrelaxed Cell With Vacancy: -1139.1992560126873 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:50 -1132.981421* 0.3144 FIRE: 1 14:02:50 -1132.990012* 0.2794 FIRE: 2 14:02:50 -1133.009191* 0.2133 FIRE: 3 14:02:50 -1133.027078* 0.1246 FIRE: 4 14:02:50 -1133.036549* 0.0570 FIRE: 5 14:02:50 -1133.037080* 0.0635 FIRE: 6 14:02:50 -1133.037796* 0.0608 FIRE: 7 14:02:50 -1133.038415* 0.0554 FIRE: 8 14:02:50 -1133.039461* 0.0477 FIRE: 9 14:02:50 -1133.040791* 0.0401 FIRE: 10 14:02:50 -1133.041900* 0.0325 FIRE: 11 14:02:50 -1133.042821* 0.0241 FIRE: 12 14:02:50 -1133.043227* 0.0153 FIRE: 13 14:02:50 -1133.043570* 0.0134 FIRE: 14 14:02:50 -1133.043552* 0.0259 FIRE: 15 14:02:50 -1133.043569* 0.0256 FIRE: 16 14:02:50 -1133.043601* 0.0250 FIRE: 17 14:02:50 -1133.043764* 0.0241 FIRE: 18 14:02:50 -1133.043824* 0.0230 FIRE: 19 14:02:50 -1133.043776* 0.0216 FIRE: 20 14:02:50 -1133.043735* 0.0199 FIRE: 21 14:02:50 -1133.043639* 0.0181 FIRE: 22 14:02:50 -1133.043783* 0.0158 FIRE: 23 14:02:50 -1133.043640* 0.0132 FIRE: 24 14:02:50 -1133.043613* 0.0100 FIRE: 25 14:02:50 -1133.043751* 0.0066 FIRE: 26 14:02:50 -1133.043820* 0.0066 FIRE: 27 14:02:50 -1133.043933* 0.0077 FIRE: 28 14:02:50 -1133.043982* 0.0086 FIRE: 29 14:02:50 -1133.044033* 0.0086 FIRE: 30 14:02:50 -1133.044149* 0.0076 FIRE: 31 14:02:50 -1133.044268* 0.0068 FIRE: 32 14:02:50 -1133.044310* 0.0049 FIRE: 33 14:02:50 -1133.044303* 0.0027 FIRE: 34 14:02:50 -1133.044304* 0.0027 FIRE: 35 14:02:50 -1133.044306* 0.0026 FIRE: 36 14:02:50 -1133.044309* 0.0024 FIRE: 37 14:02:50 -1133.044312* 0.0022 FIRE: 38 14:02:50 -1133.044316* 0.0020 FIRE: 39 14:02:50 -1133.044320* 0.0017 FIRE: 40 14:02:50 -1133.044323* 0.0014 FIRE: 41 14:02:50 -1133.044327* 0.0013 FIRE: 42 14:02:50 -1133.044330* 0.0012 FIRE: 43 14:02:50 -1133.044449* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.702558 Iterations: 290 Function evaluations: 566 Current VFE: 1.702558399254258 Energy of Supercell: -1139.1992560126873 Unrelaxed Cell Volume: 2790.4014467688544 Current Relaxed Cell Volume: 2787.979958331986 Current Relaxation Volume: 2.421488436868458 Current Cell: [[ 1.40746517e+01 0.00000000e+00 0.00000000e+00] [ 1.07867688e-04 1.40746517e+01 0.00000000e+00] [ 1.63215222e-04 -1.37996981e-04 1.40738960e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:53 -1133.046701* 0.0011 FIRE: 1 14:02:53 -1133.046701* 0.0010 FIRE: 2 14:02:53 -1133.046702* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.702553 Iterations: 258 Function evaluations: 505 Current VFE: 1.7025529329002893 Energy of Supercell: -1139.1992560126873 Unrelaxed Cell Volume: 2790.4014467688544 Current Relaxed Cell Volume: 2787.990258877828 Current Relaxation Volume: 2.411187891026202 Current Cell: [[ 1.40746696e+01 0.00000000e+00 0.00000000e+00] [ 1.08710494e-04 1.40746696e+01 0.00000000e+00] [ 1.61755500e-04 -1.37663823e-04 1.40739121e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:55 -1133.046706* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.702553 Iterations: 234 Function evaluations: 459 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:57 -1133.046706* 0.0008 FIRE: 1 14:02:57 -1133.046706* 0.0008 FIRE: 2 14:02:57 -1133.046707* 0.0007 FIRE: 3 14:02:57 -1133.046708* 0.0005 FIRE: 4 14:02:57 -1133.046708* 0.0003 FIRE: 5 14:02:57 -1133.046709* 0.0003 FIRE: 6 14:02:57 -1133.046709* 0.0004 FIRE: 7 14:02:57 -1133.046709* 0.0004 FIRE: 8 14:02:57 -1133.046709* 0.0004 FIRE: 9 14:02:57 -1133.046709* 0.0004 FIRE: 10 14:02:57 -1133.046709* 0.0003 FIRE: 11 14:02:57 -1133.046709* 0.0003 FIRE: 12 14:02:57 -1133.046709* 0.0003 FIRE: 13 14:02:57 -1133.046709* 0.0002 FIRE: 14 14:02:57 -1133.046704* 0.0002 FIRE: 15 14:02:57 -1133.046700* 0.0001 FIRE: 16 14:02:57 -1133.046695* 0.0001 FIRE: 17 14:02:57 -1133.046695* 0.0001 FIRE: 18 14:02:57 -1133.046695* 0.0001 FIRE: 19 14:02:57 -1133.046695* 0.0000 FIRE: 20 14:02:57 -1133.046695* 0.0000 Optimization terminated successfully. Current function value: 1.702538 Iterations: 348 Function evaluations: 694 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.7025381037010447 Vacancy Formation Energy (unrelaxed): 1.7678375474113182 Unrelaxed Cell Volume: 2790.4014467688544 Relaxed Cell Volume: 2787.990258877828 Relaxation Volume: 2.411187891026202 Relaxed Cell Vector: [14.074771450613166, 0.00010887963489036501, 14.074771280437496, 0.0001625987369914632, -0.00013777503855242823, 14.07388699753636] Unrelaxed Cell Vector: [14.078473341465005, 0.0, 14.078473341465005, 0.0, 0.0, 14.078473341465005] Relaxed Cell: [[ 1.40747715e+01 0.00000000e+00 0.00000000e+00] [ 1.08879635e-04 1.40747713e+01 0.00000000e+00] [ 1.62598737e-04 -1.37775039e-04 1.40738870e+01]] Unrelaxed Cell: [[14.07847334 0. 0. ] [ 0. 14.07847334 0. ] [ 0. 0. 14.07847334]] Supercell Size: 5 Unrelaxed Cell: [[17.59809168 0. 0. ] [ 0. 17.59809168 0. ] [ 0. 0. 17.59809168]] Unrelaxed Cell Vector: [17.598091676831256, 0.0, 17.598091676831256, 0.0, 0.0, 17.598091676831256] Unrelaxed Cell Energy: -2224.998546899508 Energy of Unrelaxed Cell With Vacancy: -2224.998546899508 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:00 -2218.780712* 0.3144 FIRE: 1 14:03:00 -2218.787330* 0.2794 FIRE: 2 14:03:00 -2218.804478* 0.2133 FIRE: 3 14:03:00 -2218.822306* 0.1246 FIRE: 4 14:03:00 -2218.832358* 0.0570 FIRE: 5 14:03:00 -2218.832773* 0.0635 FIRE: 6 14:03:00 -2218.833838* 0.0608 FIRE: 7 14:03:00 -2218.834863* 0.0554 FIRE: 8 14:03:00 -2218.835969* 0.0477 FIRE: 9 14:03:00 -2218.837299* 0.0401 FIRE: 10 14:03:00 -2218.838234* 0.0325 FIRE: 11 14:03:00 -2218.839041* 0.0241 FIRE: 12 14:03:00 -2218.839331* 0.0153 FIRE: 13 14:03:00 -2218.839963* 0.0134 FIRE: 14 14:03:00 -2218.839885* 0.0259 FIRE: 15 14:03:00 -2218.840018* 0.0256 FIRE: 16 14:03:00 -2218.840050* 0.0250 FIRE: 17 14:03:00 -2218.840098* 0.0241 FIRE: 18 14:03:00 -2218.839925* 0.0230 FIRE: 19 14:03:00 -2218.839994* 0.0216 FIRE: 20 14:03:00 -2218.839895* 0.0199 FIRE: 21 14:03:00 -2218.839858* 0.0181 FIRE: 22 14:03:00 -2218.839714* 0.0158 FIRE: 23 14:03:00 -2218.839807* 0.0132 FIRE: 24 14:03:00 -2218.839435* 0.0101 FIRE: 25 14:03:00 -2218.839175* 0.0066 FIRE: 26 14:03:00 -2218.839137* 0.0067 FIRE: 27 14:03:00 -2218.839149* 0.0077 FIRE: 28 14:03:00 -2218.839099* 0.0086 FIRE: 29 14:03:00 -2218.839056* 0.0087 FIRE: 30 14:03:00 -2218.839548* 0.0078 FIRE: 31 14:03:00 -2218.839467* 0.0067 FIRE: 32 14:03:00 -2218.839777* 0.0048 FIRE: 33 14:03:00 -2218.839868* 0.0018 FIRE: 34 14:03:00 -2218.839869* 0.0018 FIRE: 35 14:03:00 -2218.839872* 0.0017 FIRE: 36 14:03:00 -2218.839875* 0.0016 FIRE: 37 14:03:00 -2218.839879* 0.0014 FIRE: 38 14:03:00 -2218.839883* 0.0012 FIRE: 39 14:03:00 -2218.839888* 0.0012 FIRE: 40 14:03:00 -2218.839892* 0.0011 FIRE: 41 14:03:00 -2218.839839* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703462 Iterations: 271 Function evaluations: 527 Current VFE: 1.703462031464369 Energy of Supercell: -2224.998546899508 Unrelaxed Cell Volume: 5450.002825720413 Current Relaxed Cell Volume: 5445.3610134713645 Current Relaxation Volume: 4.6418122490485985 Current Cell: [[ 1.75930825e+01 0.00000000e+00 0.00000000e+00] [ 2.07123287e-04 1.75930825e+01 0.00000000e+00] [-2.34721522e-05 1.03024037e-04 1.75931173e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:04 -2218.845088* 0.0011 FIRE: 1 14:03:04 -2218.845065* 0.0010 FIRE: 2 14:03:04 -2218.845062* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703454 Iterations: 515 Function evaluations: 976 Current VFE: 1.7034542066262475 Energy of Supercell: -2224.998546899508 Unrelaxed Cell Volume: 5450.002825720413 Current Relaxed Cell Volume: 5445.382528790399 Current Relaxation Volume: 4.620296930013865 Current Cell: [[ 1.75931105e+01 0.00000000e+00 0.00000000e+00] [ 8.29602969e-05 1.75931040e+01 0.00000000e+00] [-3.13071764e-05 1.18059487e-04 1.75931374e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:11 -2218.845096* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703452 Iterations: 244 Function evaluations: 474 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:15 -2218.845097* 0.0009 FIRE: 1 14:03:15 -2218.845069* 0.0008 FIRE: 2 14:03:15 -2218.845071* 0.0007 FIRE: 3 14:03:15 -2218.845073* 0.0006 FIRE: 4 14:03:15 -2218.845057* 0.0005 FIRE: 5 14:03:15 -2218.845049* 0.0004 FIRE: 6 14:03:15 -2218.845032* 0.0003 FIRE: 7 14:03:15 -2218.845005* 0.0003 FIRE: 8 14:03:15 -2218.845006* 0.0003 FIRE: 9 14:03:15 -2218.844890* 0.0003 FIRE: 10 14:03:15 -2218.844716* 0.0003 FIRE: 11 14:03:15 -2218.844712* 0.0003 FIRE: 12 14:03:15 -2218.844707* 0.0003 FIRE: 13 14:03:15 -2218.844697* 0.0002 FIRE: 14 14:03:15 -2218.844688* 0.0002 FIRE: 15 14:03:15 -2218.844683* 0.0002 FIRE: 16 14:03:15 -2218.844674* 0.0002 FIRE: 17 14:03:15 -2218.844669* 0.0001 FIRE: 18 14:03:15 -2218.844664* 0.0001 FIRE: 19 14:03:15 -2218.844659* 0.0001 FIRE: 20 14:03:15 -2218.844659* 0.0001 Optimization terminated successfully. Current function value: 1.703505 Iterations: 367 Function evaluations: 710 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.7035049787418757 Vacancy Formation Energy (unrelaxed): 1.7678375474101813 Unrelaxed Cell Volume: 5450.002825720413 Relaxed Cell Volume: 5445.382528790399 Relaxation Volume: 4.620296930013865 Relaxed Cell Vector: [17.59230460012791, 8.577500907477817e-05, 17.59269476839522, -3.168487483391876e-05, 0.00011676707886240039, 17.592310737706985] Unrelaxed Cell Vector: [17.598091676831256, 0.0, 17.598091676831256, 0.0, 0.0, 17.598091676831256] Relaxed Cell: [[ 1.75923046e+01 0.00000000e+00 0.00000000e+00] [ 8.57750091e-05 1.75926948e+01 0.00000000e+00] [-3.16848748e-05 1.16767079e-04 1.75923107e+01]] Unrelaxed Cell: [[17.59809168 0. 0. ] [ 0. 17.59809168 0. ] [ 0. 0. 17.59809168]] Supercell Size: 6 Unrelaxed Cell: [[21.11771001 0. 0. ] [ 0. 21.11771001 0. ] [ 0. 0. 21.11771001]] Unrelaxed Cell Vector: [21.117710012197506, 0.0, 21.117710012197506, 0.0, 0.0, 21.117710012197506] Unrelaxed Cell Energy: -3844.7974890426904 Energy of Unrelaxed Cell With Vacancy: -3844.7974890426904 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:20 -3838.579654* 0.3144 FIRE: 1 14:03:20 -3838.585517* 0.2794 FIRE: 2 14:03:20 -3838.599531* 0.2133 FIRE: 3 14:03:20 -3838.617070* 0.1246 FIRE: 4 14:03:20 -3838.626716* 0.0570 FIRE: 5 14:03:20 -3838.627479* 0.0635 FIRE: 6 14:03:20 -3838.627789* 0.0608 FIRE: 7 14:03:20 -3838.628988* 0.0554 FIRE: 8 14:03:20 -3838.630210* 0.0477 FIRE: 9 14:03:20 -3838.631888* 0.0401 FIRE: 10 14:03:20 -3838.632823* 0.0325 FIRE: 11 14:03:20 -3838.633746* 0.0241 FIRE: 12 14:03:20 -3838.634210* 0.0153 FIRE: 13 14:03:20 -3838.634204* 0.0134 FIRE: 14 14:03:20 -3838.634474* 0.0259 FIRE: 15 14:03:20 -3838.634375* 0.0256 FIRE: 16 14:03:20 -3838.634408* 0.0250 FIRE: 17 14:03:20 -3838.634571* 0.0241 FIRE: 18 14:03:20 -3838.634746* 0.0230 FIRE: 19 14:03:20 -3838.634583* 0.0216 FIRE: 20 14:03:20 -3838.634543* 0.0199 FIRE: 21 14:03:20 -3838.634622* 0.0181 FIRE: 22 14:03:20 -3838.634129* 0.0158 FIRE: 23 14:03:20 -3838.633990* 0.0132 FIRE: 24 14:03:20 -3838.633966* 0.0101 FIRE: 25 14:03:20 -3838.633474* 0.0066 FIRE: 26 14:03:20 -3838.633087* 0.0067 FIRE: 27 14:03:20 -3838.632693* 0.0077 FIRE: 28 14:03:20 -3838.632179* 0.0086 FIRE: 29 14:03:20 -3838.631848* 0.0087 FIRE: 30 14:03:20 -3838.631994* 0.0078 FIRE: 31 14:03:20 -3838.632383* 0.0068 FIRE: 32 14:03:20 -3838.632470* 0.0048 FIRE: 33 14:03:20 -3838.632807* 0.0018 FIRE: 34 14:03:20 -3838.632920* 0.0050 FIRE: 35 14:03:20 -3838.632924* 0.0048 FIRE: 36 14:03:20 -3838.632931* 0.0044 FIRE: 37 14:03:20 -3838.632941* 0.0039 FIRE: 38 14:03:20 -3838.632952* 0.0033 FIRE: 39 14:03:20 -3838.632964* 0.0026 FIRE: 40 14:03:20 -3838.632916* 0.0019 FIRE: 41 14:03:20 -3838.633040* 0.0013 FIRE: 42 14:03:20 -3838.633106* 0.0018 FIRE: 43 14:03:20 -3838.633170* 0.0021 FIRE: 44 14:03:20 -3838.633119* 0.0022 FIRE: 45 14:03:20 -3838.633242* 0.0019 FIRE: 46 14:03:20 -3838.633307* 0.0016 FIRE: 47 14:03:20 -3838.633370* 0.0012 FIRE: 48 14:03:20 -3838.633429* 0.0011 FIRE: 49 14:03:20 -3838.633430* 0.0011 FIRE: 50 14:03:20 -3838.633430* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.704744 Iterations: 375 Function evaluations: 706 Current VFE: 1.7047435424078685 Energy of Supercell: -3844.7974890426904 Unrelaxed Cell Volume: 9417.604882844882 Current Relaxed Cell Volume: 9411.098770745735 Current Relaxation Volume: 6.506112099146776 Current Cell: [[ 2.11120863e+01 0.00000000e+00 0.00000000e+00] [ 1.14084819e-04 2.11122114e+01 0.00000000e+00] [ 3.88087789e-09 -2.81000095e-05 2.11142399e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:28 -3838.642748* 0.0025 FIRE: 1 14:03:28 -3838.642740* 0.0023 FIRE: 2 14:03:28 -3838.642732* 0.0019 FIRE: 3 14:03:28 -3838.642734* 0.0013 FIRE: 4 14:03:28 -3838.642736* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.704730 Iterations: 426 Function evaluations: 782 Current VFE: 1.704729967978892 Energy of Supercell: -3844.7974890426904 Unrelaxed Cell Volume: 9417.604882844882 Current Relaxed Cell Volume: 9411.141385100973 Current Relaxation Volume: 6.463497743909102 Current Cell: [[ 2.11120889e+01 0.00000000e+00 0.00000000e+00] [ 1.34139437e-04 2.11122842e+01 0.00000000e+00] [ 3.97804147e-09 -2.50817917e-05 2.11142601e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:35 -3838.642762* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.704730 Iterations: 296 Function evaluations: 557 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:41 -3838.642762* 0.0008 FIRE: 1 14:03:41 -3838.642714* 0.0008 FIRE: 2 14:03:41 -3838.642715* 0.0007 FIRE: 3 14:03:41 -3838.642706* 0.0006 FIRE: 4 14:03:41 -3838.642687* 0.0005 FIRE: 5 14:03:41 -3838.642688* 0.0004 FIRE: 6 14:03:41 -3838.642679* 0.0002 FIRE: 7 14:03:41 -3838.642679* 0.0001 FIRE: 8 14:03:41 -3838.642631* 0.0001 FIRE: 9 14:03:41 -3838.642602* 0.0003 FIRE: 10 14:03:41 -3838.642593* 0.0003 FIRE: 11 14:03:41 -3838.642593* 0.0003 FIRE: 12 14:03:41 -3838.642593* 0.0003 FIRE: 13 14:03:41 -3838.642593* 0.0003 FIRE: 14 14:03:41 -3838.642593* 0.0002 FIRE: 15 14:03:41 -3838.642583* 0.0002 FIRE: 16 14:03:41 -3838.642574* 0.0001 FIRE: 17 14:03:41 -3838.642554* 0.0001 FIRE: 18 14:03:41 -3838.642554* 0.0001 FIRE: 19 14:03:41 -3838.642506* 0.0001 FIRE: 20 14:03:41 -3838.642496* 0.0001 Optimization terminated successfully. Current function value: 1.704947 Iterations: 290 Function evaluations: 592 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.704947032169457 Vacancy Formation Energy (unrelaxed): 1.767837547408817 Unrelaxed Cell Volume: 9417.604882844882 Relaxed Cell Volume: 9411.141385100973 Relaxation Volume: 6.463497743909102 Relaxed Cell Vector: [21.11181255000701, 0.00013542571324989128, 21.113012211738834, 4.035914710390985e-09, -2.540751361398651e-05, 21.113942730440982] Unrelaxed Cell Vector: [21.117710012197506, 0.0, 21.117710012197506, 0.0, 0.0, 21.117710012197506] Relaxed Cell: [[ 2.11118126e+01 0.00000000e+00 0.00000000e+00] [ 1.35425713e-04 2.11130122e+01 0.00000000e+00] [ 4.03591471e-09 -2.54075136e-05 2.11139427e+01]] Unrelaxed Cell: [[21.11771001 0. 0. ] [ 0. 21.11771001 0. ] [ 0. 0. 21.11771001]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7678375474113182, 1.7678375474101813, 1.767837547408817] Formation Energy By Size: [1.7025381037010447, 1.7035049787418757, 1.704947032169457] Relaxation Volume By Size: [2.411187891026202, 4.620296930013865, 6.463497743909102] [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: [1.76783755 1.76783755] Fitting Results: (array([1.76783755e+00, 1.49081553e-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: [1.7025381 1.70350498] Fitting Results: (array([ 1.70451941, -0.12680328]), 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: [2.41118789 4.62029693] Fitting Results: (array([ 6.93805068, -289.71921823]), 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: [1.76783755 1.76783755] Fitting Results: (array([1.76783755e+00, 4.04731879e-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: [1.70350498 1.70494703] Fitting Results: (array([ 1.70692787, -0.42786201]), 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: [4.62029693 6.46349774] Fitting Results: (array([ 8.99536699, -546.88375797]), 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: [1.76783755 1.76783755 1.76783755] Fitting Results: (array([1.76783755e+00, 2.14128817e-10]), array([2.26724359e-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: [1.7025381 1.70350498 1.70494703] Fitting Results: (array([ 1.70557868, -0.2033619 ]), array([3.14394226e-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: [2.41118789 4.62029693 6.46349774] Fitting Results: (array([ 7.84288105, -355.11562983]), array([0.22940047]), 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: [1.76783755 1.76783755 1.76783755] Fitting Results: (array([ 1.76783755e+00, 1.51358839e-09, -4.51126710e-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: [1.7025381 1.70350498 1.70494703] Fitting Results: (array([ 1.70887379, -1.73357163, 5.31235062]), 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: [2.41118789 4.62029693 6.46349774] Fitting Results: (array([ 10.65756958, -1662.22169451, 4537.81306523]), 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: [1.76783755 1.76783755 1.76783755] Fitting Results: (array([ 1.76783755e+00, 8.99990613e-10, -8.72030721e-09]), 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: [1.7025381 1.70350498 1.70494703] Fitting Results: (array([ 1.70830708, -1.01101487, 10.26880662]), 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: [2.41118789 4.62029693 6.46349774] Fitting Results: (array([ 10.17348455, -1045.01328208, 8771.62073201]), 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: [1.76783755 1.76783755 1.76783755] Fitting Results: (array([ 1.76783755e+00, 6.98434417e-10, -2.32516170e-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: [1.7025381 1.70350498 1.70494703] Fitting Results: (array([ 1.70794197, -0.77366756, 27.3804985 ]), 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: [2.41118789 4.62029693 6.46349774] Fitting Results: (array([ 9.86160544e+00, -8.42271069e+02, 2.33884381e+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: [[1.7678375474089871, 1.7678375474069434], [1.7678375474080887], [1.7678375474052914], [1.7678375474057724], [1.7678375474060817]] Formation Energy Fits By Size: [[1.7045194050142223, 1.7069278747897618], [1.7055786765507865], [1.7088737907673486], [1.7083070795854824], [1.7079419673268292]] Relaxation Volume Fits By Size: [[6.938050675836983, 8.995366993765195], [7.842881053790339], [10.657569581760141], [10.173484552399549], [9.861605443419178]] [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" 1.7678375474069434 "source-unit" "eV" "source-std-uncert-value" 0.00021706419056499726 } "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" 3.519618335366251 "source-unit" "angstrom" } "host-b" { "source-value" 3.519618335366251 "source-unit" "angstrom" } "host-c" { "source-value" 3.519618335366251 "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" 4.449997093800288 "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" 3.519618335366251 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519618335366251 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519618335366251 "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" 1.7069278747897618 "source-unit" "eV" "source-std-uncert-value" 0.001957985151795858 } "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" 3.519618335366251 "source-unit" "angstrom" } "host-b" { "source-value" 3.519618335366251 "source-unit" "angstrom" } "host-c" { "source-value" 3.519618335366251 "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" 4.449997093800288 "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" 3.519618335366251 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519618335366251 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519618335366251 "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" 8.995366993765195 "source-unit" "angstrom^3" "source-std-uncert-value" 1.6632793252282252 } "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" 3.519618335366251 "source-unit" "angstrom" } "host-b" { "source-value" 3.519618335366251 "source-unit" "angstrom" } "host-c" { "source-value" 3.519618335366251 "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" ] } } ]