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: Y hcp MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002 [3.608079434931284, 5.89196904467407] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[18.04039717 0. 0. ] [-9.02019859 15.62344225 0. ] [ 0. 0. 29.45984522]] Unrelaxed Cell Vector: [18.04039717465642, -9.02019858732821, 15.62344224761347, 0.0, 0.0, 29.45984522337035] Unrelaxed Cell Energy: -1091.7500018732455 Energy of Unrelaxed Cell With Vacancy: -1091.7500018732455 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:26 -1085.206424* 0.3204 FIRE: 1 18:33:26 -1085.223277* 0.3097 FIRE: 2 18:33:26 -1085.254645* 0.2886 FIRE: 3 18:33:26 -1085.296216* 0.2578 FIRE: 4 18:33:26 -1085.342357* 0.2186 FIRE: 5 18:33:26 -1085.386991* 0.1723 FIRE: 6 18:33:26 -1085.424552* 0.1216 FIRE: 7 18:33:26 -1085.450936* 0.0774 FIRE: 8 18:33:26 -1085.465098* 0.0632 FIRE: 9 18:33:26 -1085.465054* 0.0775 FIRE: 10 18:33:26 -1085.465539* 0.0764 FIRE: 11 18:33:26 -1085.466480* 0.0742 FIRE: 12 18:33:26 -1085.467814* 0.0709 FIRE: 13 18:33:26 -1085.469459* 0.0666 FIRE: 14 18:33:26 -1085.471309* 0.0613 FIRE: 15 18:33:27 -1085.473249* 0.0552 FIRE: 16 18:33:27 -1085.475161* 0.0482 FIRE: 17 18:33:27 -1085.477103* 0.0398 FIRE: 18 18:33:27 -1085.478885* 0.0296 FIRE: 19 18:33:27 -1085.480259* 0.0177 FIRE: 20 18:33:27 -1085.480979* 0.0112 FIRE: 21 18:33:27 -1085.480968* 0.0200 FIRE: 22 18:33:27 -1085.480989* 0.0198 FIRE: 23 18:33:27 -1085.481032* 0.0194 FIRE: 24 18:33:27 -1085.481094* 0.0188 FIRE: 25 18:33:27 -1085.481172* 0.0180 FIRE: 26 18:33:27 -1085.481265* 0.0170 FIRE: 27 18:33:27 -1085.481369* 0.0158 FIRE: 28 18:33:27 -1085.481479* 0.0145 FIRE: 29 18:33:27 -1085.481605* 0.0129 FIRE: 30 18:33:27 -1085.481744* 0.0111 FIRE: 31 18:33:27 -1085.481889* 0.0090 FIRE: 32 18:33:27 -1085.482033* 0.0068 FIRE: 33 18:33:27 -1085.482168* 0.0050 FIRE: 34 18:33:27 -1085.482287* 0.0050 FIRE: 35 18:33:27 -1085.482392* 0.0056 FIRE: 36 18:33:27 -1085.482493* 0.0062 FIRE: 37 18:33:27 -1085.482607* 0.0070 FIRE: 38 18:33:27 -1085.482744* 0.0068 FIRE: 39 18:33:27 -1085.482902* 0.0055 FIRE: 40 18:33:27 -1085.483053* 0.0040 FIRE: 41 18:33:27 -1085.483149* 0.0035 FIRE: 42 18:33:27 -1085.483160* 0.0031 FIRE: 43 18:33:27 -1085.483164* 0.0029 FIRE: 44 18:33:27 -1085.483171* 0.0027 FIRE: 45 18:33:27 -1085.483181* 0.0025 FIRE: 46 18:33:27 -1085.483192* 0.0022 FIRE: 47 18:33:27 -1085.483201* 0.0018 FIRE: 48 18:33:27 -1085.483209* 0.0014 FIRE: 49 18:33:27 -1085.483215* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.972822 Iterations: 206 Function evaluations: 436 Current VFE: 0.9728223171675836 Energy of Supercell: -1091.7500018732455 Unrelaxed Cell Volume: 8303.348801367805 Current Relaxed Cell Volume: 8278.296395935684 Current Relaxation Volume: 25.052405432121304 Current Cell: [[ 1.82212528e+01 0.00000000e+00 0.00000000e+00] [-9.11062621e+00 1.57800677e+01 0.00000000e+00] [ 2.84843639e-05 5.42407479e-05 2.87908095e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:33 -1086.410180* 0.0268 FIRE: 1 18:33:33 -1086.410286* 0.0256 FIRE: 2 18:33:33 -1086.410482* 0.0233 FIRE: 3 18:33:33 -1086.410736* 0.0200 FIRE: 4 18:33:33 -1086.411010* 0.0162 FIRE: 5 18:33:33 -1086.411263* 0.0122 FIRE: 6 18:33:33 -1086.411464* 0.0091 FIRE: 7 18:33:33 -1086.411598* 0.0081 FIRE: 8 18:33:33 -1086.411672* 0.0092 FIRE: 9 18:33:33 -1086.411695* 0.0106 FIRE: 10 18:33:33 -1086.411700* 0.0104 FIRE: 11 18:33:33 -1086.411709* 0.0100 FIRE: 12 18:33:33 -1086.411722* 0.0094 FIRE: 13 18:33:33 -1086.411739* 0.0086 FIRE: 14 18:33:33 -1086.411757* 0.0077 FIRE: 15 18:33:33 -1086.411776* 0.0066 FIRE: 16 18:33:33 -1086.411794* 0.0055 FIRE: 17 18:33:33 -1086.411811* 0.0041 FIRE: 18 18:33:33 -1086.411827* 0.0027 FIRE: 19 18:33:33 -1086.411839* 0.0025 FIRE: 20 18:33:33 -1086.411846* 0.0036 FIRE: 21 18:33:33 -1086.411849* 0.0044 FIRE: 22 18:33:33 -1086.411849* 0.0044 FIRE: 23 18:33:33 -1086.411850* 0.0043 FIRE: 24 18:33:33 -1086.411851* 0.0042 FIRE: 25 18:33:33 -1086.411853* 0.0040 FIRE: 26 18:33:33 -1086.411855* 0.0038 FIRE: 27 18:33:33 -1086.411857* 0.0035 FIRE: 28 18:33:33 -1086.411859* 0.0032 FIRE: 29 18:33:33 -1086.411862* 0.0029 FIRE: 30 18:33:33 -1086.411865* 0.0025 FIRE: 31 18:33:33 -1086.411868* 0.0020 FIRE: 32 18:33:33 -1086.411871* 0.0015 FIRE: 33 18:33:33 -1086.411874* 0.0012 FIRE: 34 18:33:33 -1086.411877* 0.0014 FIRE: 35 18:33:33 -1086.411879* 0.0016 FIRE: 36 18:33:33 -1086.411882* 0.0018 FIRE: 37 18:33:33 -1086.411886* 0.0017 FIRE: 38 18:33:33 -1086.411890* 0.0015 FIRE: 39 18:33:33 -1086.411894* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.971105 Iterations: 198 Function evaluations: 425 Current VFE: 0.9711050575042464 Energy of Supercell: -1091.7500018732455 Unrelaxed Cell Volume: 8303.348801367805 Current Relaxed Cell Volume: 8278.21213607081 Current Relaxation Volume: 25.13666529699549 Current Cell: [[ 1.82215681e+01 0.00000000e+00 0.00000000e+00] [-9.11078397e+00 1.57803410e+01 0.00000000e+00] [ 2.93098870e-05 5.33339143e-05 2.87895198e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:47 -1086.411897* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.971105 Iterations: 285 Function evaluations: 538 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:53 -1086.411897* 0.0009 FIRE: 1 18:33:53 -1086.411897* 0.0009 FIRE: 2 18:33:53 -1086.411897* 0.0008 FIRE: 3 18:33:53 -1086.411898* 0.0007 FIRE: 4 18:33:53 -1086.411898* 0.0005 FIRE: 5 18:33:53 -1086.411898* 0.0004 FIRE: 6 18:33:53 -1086.411899* 0.0004 FIRE: 7 18:33:53 -1086.411899* 0.0005 FIRE: 8 18:33:53 -1086.411899* 0.0006 FIRE: 9 18:33:53 -1086.411900* 0.0006 FIRE: 10 18:33:53 -1086.411900* 0.0005 FIRE: 11 18:33:53 -1086.411901* 0.0004 FIRE: 12 18:33:53 -1086.411901* 0.0002 FIRE: 13 18:33:53 -1086.411902* 0.0001 FIRE: 14 18:33:53 -1086.411902* 0.0002 FIRE: 15 18:33:53 -1086.411902* 0.0002 FIRE: 16 18:33:53 -1086.411902* 0.0002 FIRE: 17 18:33:53 -1086.411902* 0.0001 FIRE: 18 18:33:53 -1086.411902* 0.0001 FIRE: 19 18:33:53 -1086.411902* 0.0001 FIRE: 20 18:33:53 -1086.411902* 0.0000 Optimization terminated successfully. Current function value: 0.971100 Iterations: 339 Function evaluations: 670 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.9711000072470597 Vacancy Formation Energy (unrelaxed): 2.1765774718726334 Unrelaxed Cell Volume: 8303.348801367805 Relaxed Cell Volume: 8278.21213607081 Relaxation Volume: 25.13666529699549 Relaxed Cell Vector: [18.22156512851872, -9.110782427386802, 15.780338621612495, -4.2792653797879705e-07, -7.010331085539135e-07, 28.78951183114845] Unrelaxed Cell Vector: [18.04039717465642, -9.02019858732821, 15.62344224761347, 0.0, 0.0, 29.45984522337035] Relaxed Cell: [[ 1.82215651e+01 0.00000000e+00 0.00000000e+00] [-9.11078243e+00 1.57803386e+01 0.00000000e+00] [-4.27926538e-07 -7.01033109e-07 2.87895118e+01]] Unrelaxed Cell: [[18.04039717 0. 0. ] [-9.02019859 15.62344225 0. ] [ 0. 0. 29.45984522]] Supercell Size: 6 Unrelaxed Cell: [[ 21.64847661 0. 0. ] [-10.8242383 18.7481307 0. ] [ 0. 0. 35.35181427]] Unrelaxed Cell Vector: [21.648476609587703, -10.824238304793852, 18.748130697136165, 0.0, 0.0, 35.35181426804442] Unrelaxed Cell Energy: -1886.5440032369147 Energy of Unrelaxed Cell With Vacancy: -1886.5440032369147 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:02 -1880.000426* 0.3204 FIRE: 1 18:34:02 -1880.017283* 0.3097 FIRE: 2 18:34:02 -1880.048699* 0.2886 FIRE: 3 18:34:02 -1880.090422* 0.2578 FIRE: 4 18:34:02 -1880.136893* 0.2186 FIRE: 5 18:34:02 -1880.182088* 0.1723 FIRE: 6 18:34:02 -1880.220456* 0.1233 FIRE: 7 18:34:02 -1880.247846* 0.0793 FIRE: 8 18:34:02 -1880.263176* 0.0595 FIRE: 9 18:34:02 -1880.264122* 0.0746 FIRE: 10 18:34:02 -1880.264592* 0.0736 FIRE: 11 18:34:02 -1880.265503* 0.0716 FIRE: 12 18:34:02 -1880.266798* 0.0686 FIRE: 13 18:34:02 -1880.268398* 0.0648 FIRE: 14 18:34:02 -1880.270206* 0.0600 FIRE: 15 18:34:02 -1880.272114* 0.0545 FIRE: 16 18:34:02 -1880.274012* 0.0483 FIRE: 17 18:34:02 -1880.275970* 0.0407 FIRE: 18 18:34:02 -1880.277819* 0.0317 FIRE: 19 18:34:02 -1880.279342* 0.0212 FIRE: 20 18:34:02 -1880.280323* 0.0106 FIRE: 21 18:34:02 -1880.280668* 0.0196 FIRE: 22 18:34:02 -1880.280691* 0.0194 FIRE: 23 18:34:02 -1880.280737* 0.0190 FIRE: 24 18:34:02 -1880.280803* 0.0184 FIRE: 25 18:34:02 -1880.280888* 0.0176 FIRE: 26 18:34:02 -1880.280988* 0.0166 FIRE: 27 18:34:02 -1880.281100* 0.0155 FIRE: 28 18:34:02 -1880.281220* 0.0142 FIRE: 29 18:34:03 -1880.281358* 0.0127 FIRE: 30 18:34:03 -1880.281511* 0.0109 FIRE: 31 18:34:03 -1880.281673* 0.0089 FIRE: 32 18:34:03 -1880.281838* 0.0067 FIRE: 33 18:34:03 -1880.281996* 0.0051 FIRE: 34 18:34:03 -1880.282141* 0.0051 FIRE: 35 18:34:03 -1880.282272* 0.0054 FIRE: 36 18:34:03 -1880.282398* 0.0057 FIRE: 37 18:34:03 -1880.282527* 0.0063 FIRE: 38 18:34:03 -1880.282666* 0.0062 FIRE: 39 18:34:03 -1880.282803* 0.0050 FIRE: 40 18:34:03 -1880.282911* 0.0034 FIRE: 41 18:34:03 -1880.282964* 0.0036 FIRE: 42 18:34:03 -1880.282971* 0.0054 FIRE: 43 18:34:03 -1880.282980* 0.0052 FIRE: 44 18:34:03 -1880.282997* 0.0050 FIRE: 45 18:34:03 -1880.283021* 0.0046 FIRE: 46 18:34:03 -1880.283048* 0.0041 FIRE: 47 18:34:03 -1880.283076* 0.0035 FIRE: 48 18:34:03 -1880.283103* 0.0029 FIRE: 49 18:34:03 -1880.283126* 0.0022 FIRE: 50 18:34:03 -1880.283148* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.295306 Iterations: 197 Function evaluations: 432 Current VFE: 0.2953061984078431 Energy of Supercell: -1886.5440032369147 Unrelaxed Cell Volume: 14348.186728763552 Current Relaxed Cell Volume: 14315.800391765228 Current Relaxation Volume: 32.38633699832462 Current Cell: [[ 2.18708318e+01 0.00000000e+00 0.00000000e+00] [-1.09354163e+01 1.89406962e+01 0.00000000e+00] [ 4.70849665e-05 3.79775214e-05 3.45584612e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:13 -1881.881697* 0.0252 FIRE: 1 18:34:13 -1881.881803* 0.0241 FIRE: 2 18:34:13 -1881.881999* 0.0219 FIRE: 3 18:34:13 -1881.882253* 0.0188 FIRE: 4 18:34:13 -1881.882529* 0.0152 FIRE: 5 18:34:13 -1881.882787* 0.0115 FIRE: 6 18:34:13 -1881.882997* 0.0088 FIRE: 7 18:34:13 -1881.883144* 0.0080 FIRE: 8 18:34:13 -1881.883235* 0.0091 FIRE: 9 18:34:13 -1881.883276* 0.0104 FIRE: 10 18:34:13 -1881.883281* 0.0102 FIRE: 11 18:34:13 -1881.883291* 0.0099 FIRE: 12 18:34:13 -1881.883305* 0.0093 FIRE: 13 18:34:13 -1881.883322* 0.0085 FIRE: 14 18:34:13 -1881.883341* 0.0077 FIRE: 15 18:34:13 -1881.883362* 0.0066 FIRE: 16 18:34:13 -1881.883382* 0.0055 FIRE: 17 18:34:13 -1881.883402* 0.0043 FIRE: 18 18:34:13 -1881.883422* 0.0029 FIRE: 19 18:34:13 -1881.883439* 0.0026 FIRE: 20 18:34:13 -1881.883452* 0.0037 FIRE: 21 18:34:13 -1881.883463* 0.0046 FIRE: 22 18:34:13 -1881.883474* 0.0050 FIRE: 23 18:34:13 -1881.883488* 0.0049 FIRE: 24 18:34:13 -1881.883507* 0.0041 FIRE: 25 18:34:13 -1881.883529* 0.0029 FIRE: 26 18:34:13 -1881.883549* 0.0015 FIRE: 27 18:34:13 -1881.883561* 0.0014 FIRE: 28 18:34:13 -1881.883562* 0.0027 FIRE: 29 18:34:13 -1881.883563* 0.0025 FIRE: 30 18:34:13 -1881.883564* 0.0022 FIRE: 31 18:34:13 -1881.883567* 0.0018 FIRE: 32 18:34:13 -1881.883569* 0.0013 FIRE: 33 18:34:13 -1881.883572* 0.0008 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.293430 Iterations: 194 Function evaluations: 408 Current VFE: 0.2934295381223819 Energy of Supercell: -1886.5440032369147 Unrelaxed Cell Volume: 14348.186728763552 Current Relaxed Cell Volume: 14315.7459271171 Current Relaxation Volume: 32.44080164645311 Current Cell: [[ 2.18710862e+01 0.00000000e+00 0.00000000e+00] [-1.09355433e+01 1.89409162e+01 0.00000000e+00] [ 4.75713097e-05 3.86009000e-05 3.45575264e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:24 -1881.883574* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.293430 Iterations: 242 Function evaluations: 486 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:36 -1881.883574* 0.0008 FIRE: 1 18:34:36 -1881.883574* 0.0008 FIRE: 2 18:34:36 -1881.883574* 0.0007 FIRE: 3 18:34:36 -1881.883575* 0.0006 FIRE: 4 18:34:36 -1881.883576* 0.0006 FIRE: 5 18:34:36 -1881.883576* 0.0005 FIRE: 6 18:34:36 -1881.883577* 0.0005 FIRE: 7 18:34:36 -1881.883578* 0.0004 FIRE: 8 18:34:36 -1881.883579* 0.0003 FIRE: 9 18:34:36 -1881.883579* 0.0004 FIRE: 10 18:34:36 -1881.883580* 0.0004 FIRE: 11 18:34:36 -1881.883581* 0.0003 FIRE: 12 18:34:36 -1881.883581* 0.0002 FIRE: 13 18:34:36 -1881.883582* 0.0002 FIRE: 14 18:34:36 -1881.883582* 0.0004 FIRE: 15 18:34:36 -1881.883582* 0.0003 FIRE: 16 18:34:36 -1881.883582* 0.0003 FIRE: 17 18:34:36 -1881.883582* 0.0003 FIRE: 18 18:34:36 -1881.883582* 0.0002 FIRE: 19 18:34:36 -1881.883582* 0.0002 FIRE: 20 18:34:36 -1881.883582* 0.0001 Optimization terminated successfully. Current function value: 0.293421 Iterations: 340 Function evaluations: 665 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.29342101855172587 Vacancy Formation Energy (unrelaxed): 2.176577471872406 Unrelaxed Cell Volume: 14348.186728763552 Relaxed Cell Volume: 14315.7459271171 Relaxation Volume: 32.44080164645311 Relaxed Cell Vector: [21.87107508376281, -10.935536926627211, 18.94090545345306, -5.254375421945281e-06, 2.9641688793478027e-05, 34.557550146414926] Unrelaxed Cell Vector: [21.648476609587703, -10.824238304793852, 18.748130697136165, 0.0, 0.0, 35.35181426804442] Relaxed Cell: [[ 2.18710751e+01 0.00000000e+00 0.00000000e+00] [-1.09355369e+01 1.89409055e+01 0.00000000e+00] [-5.25437542e-06 2.96416888e-05 3.45575501e+01]] Unrelaxed Cell: [[ 21.64847661 0. 0. ] [-10.8242383 18.7481307 0. ] [ 0. 0. 35.35181427]] Supercell Size: 7 Unrelaxed Cell: [[ 25.25655604 0. 0. ] [-12.62827802 21.87281915 0. ] [ 0. 0. 41.24378331]] Unrelaxed Cell Vector: [25.256556044518987, -12.628278022259494, 21.87281914665886, 0.0, 0.0, 41.24378331271849] Unrelaxed Cell Energy: -2995.762005139998 Energy of Unrelaxed Cell With Vacancy: -2995.762005139998 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:50 -2989.218428* 0.3204 FIRE: 1 18:34:50 -2989.235285* 0.3097 FIRE: 2 18:34:50 -2989.266704* 0.2886 FIRE: 3 18:34:50 -2989.308439* 0.2578 FIRE: 4 18:34:50 -2989.354941* 0.2185 FIRE: 5 18:34:50 -2989.400205* 0.1723 FIRE: 6 18:34:50 -2989.438707* 0.1234 FIRE: 7 18:34:50 -2989.466323* 0.0796 FIRE: 8 18:34:50 -2989.482030* 0.0586 FIRE: 9 18:34:50 -2989.483474* 0.0734 FIRE: 10 18:34:51 -2989.483945* 0.0724 FIRE: 11 18:34:51 -2989.484859* 0.0704 FIRE: 12 18:34:51 -2989.486158* 0.0675 FIRE: 13 18:34:51 -2989.487764* 0.0637 FIRE: 14 18:34:51 -2989.489577* 0.0591 FIRE: 15 18:34:51 -2989.491492* 0.0536 FIRE: 16 18:34:51 -2989.493396* 0.0475 FIRE: 17 18:34:51 -2989.495365* 0.0401 FIRE: 18 18:34:51 -2989.497231* 0.0314 FIRE: 19 18:34:51 -2989.498785* 0.0212 FIRE: 20 18:34:51 -2989.499826* 0.0133 FIRE: 21 18:34:51 -2989.500282* 0.0194 FIRE: 22 18:34:51 -2989.500294* 0.0262 FIRE: 23 18:34:51 -2989.500343* 0.0258 FIRE: 24 18:34:51 -2989.500437* 0.0252 FIRE: 25 18:34:51 -2989.500572* 0.0241 FIRE: 26 18:34:51 -2989.500742* 0.0228 FIRE: 27 18:34:51 -2989.500938* 0.0212 FIRE: 28 18:34:51 -2989.501151* 0.0193 FIRE: 29 18:34:51 -2989.501371* 0.0172 FIRE: 30 18:34:51 -2989.501610* 0.0147 FIRE: 31 18:34:51 -2989.501854* 0.0117 FIRE: 32 18:34:51 -2989.502085* 0.0084 FIRE: 33 18:34:51 -2989.502281* 0.0051 FIRE: 34 18:34:51 -2989.502423* 0.0049 FIRE: 35 18:34:51 -2989.502510* 0.0071 FIRE: 36 18:34:51 -2989.502564* 0.0088 FIRE: 37 18:34:51 -2989.502623* 0.0096 FIRE: 38 18:34:51 -2989.502719* 0.0100 FIRE: 39 18:34:51 -2989.502861* 0.0090 FIRE: 40 18:34:51 -2989.503021* 0.0067 FIRE: 41 18:34:51 -2989.503133* 0.0052 FIRE: 42 18:34:51 -2989.503139* 0.0038 FIRE: 43 18:34:52 -2989.503147* 0.0037 FIRE: 44 18:34:52 -2989.503163* 0.0036 FIRE: 45 18:34:52 -2989.503184* 0.0033 FIRE: 46 18:34:52 -2989.503209* 0.0029 FIRE: 47 18:34:52 -2989.503235* 0.0025 FIRE: 48 18:34:52 -2989.503259* 0.0021 FIRE: 49 18:34:52 -2989.503281* 0.0016 FIRE: 50 18:34:52 -2989.503302* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.646247 Iterations: 217 Function evaluations: 449 Current VFE: -0.6462468009376607 Energy of Supercell: -2995.762005139998 Unrelaxed Cell Volume: 22784.389110953238 Current Relaxed Cell Volume: 22741.823066972196 Current Relaxation Volume: 42.56604398104173 Current Cell: [[ 2.55191967e+01 0.00000000e+00 0.00000000e+00] [-1.27595987e+01 2.21002719e+01 0.00000000e+00] [ 4.19754304e-05 6.61418242e-05 4.03237264e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:08 -2992.041252* 0.0250 FIRE: 1 18:35:08 -2992.041360* 0.0239 FIRE: 2 18:35:08 -2992.041558* 0.0217 FIRE: 3 18:35:09 -2992.041817* 0.0186 FIRE: 4 18:35:09 -2992.042098* 0.0150 FIRE: 5 18:35:09 -2992.042364* 0.0114 FIRE: 6 18:35:09 -2992.042582* 0.0087 FIRE: 7 18:35:09 -2992.042736* 0.0080 FIRE: 8 18:35:09 -2992.042837* 0.0091 FIRE: 9 18:35:09 -2992.042889* 0.0104 FIRE: 10 18:35:09 -2992.042912* 0.0107 FIRE: 11 18:35:09 -2992.042920* 0.0104 FIRE: 12 18:35:09 -2992.042934* 0.0099 FIRE: 13 18:35:09 -2992.042953* 0.0092 FIRE: 14 18:35:09 -2992.042977* 0.0083 FIRE: 15 18:35:09 -2992.043003* 0.0072 FIRE: 16 18:35:09 -2992.043030* 0.0059 FIRE: 17 18:35:09 -2992.043055* 0.0045 FIRE: 18 18:35:09 -2992.043079* 0.0029 FIRE: 19 18:35:09 -2992.043100* 0.0025 FIRE: 20 18:35:09 -2992.043117* 0.0035 FIRE: 21 18:35:09 -2992.043128* 0.0042 FIRE: 22 18:35:09 -2992.043137* 0.0046 FIRE: 23 18:35:09 -2992.043147* 0.0044 FIRE: 24 18:35:09 -2992.043164* 0.0044 FIRE: 25 18:35:09 -2992.043186* 0.0037 FIRE: 26 18:35:09 -2992.043212* 0.0023 FIRE: 27 18:35:09 -2992.043234* 0.0015 FIRE: 28 18:35:09 -2992.043248* 0.0028 FIRE: 29 18:35:09 -2992.043255* 0.0029 FIRE: 30 18:35:09 -2992.043262* 0.0024 FIRE: 31 18:35:09 -2992.043264* 0.0023 FIRE: 32 18:35:09 -2992.043267* 0.0019 FIRE: 33 18:35:09 -2992.043270* 0.0014 FIRE: 34 18:35:09 -2992.043274* 0.0009 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.648270 Iterations: 190 Function evaluations: 406 Current VFE: -0.6482702764251371 Energy of Supercell: -2995.762005139998 Unrelaxed Cell Volume: 22784.389110953238 Current Relaxed Cell Volume: 22741.7774538797 Current Relaxation Volume: 42.61165707353939 Current Cell: [[ 2.55193952e+01 0.00000000e+00 0.00000000e+00] [-1.27596977e+01 2.21004440e+01 0.00000000e+00] [ 4.25758339e-05 6.60933473e-05 4.03230179e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:21 -2992.043275* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.648270 Iterations: 232 Function evaluations: 459 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:34 -2992.043275* 0.0009 FIRE: 1 18:35:34 -2992.043276* 0.0009 FIRE: 2 18:35:34 -2992.043276* 0.0008 FIRE: 3 18:35:34 -2992.043277* 0.0007 FIRE: 4 18:35:34 -2992.043278* 0.0006 FIRE: 5 18:35:34 -2992.043279* 0.0005 FIRE: 6 18:35:34 -2992.043280* 0.0004 FIRE: 7 18:35:34 -2992.043280* 0.0003 FIRE: 8 18:35:34 -2992.043281* 0.0004 FIRE: 9 18:35:34 -2992.043282* 0.0005 FIRE: 10 18:35:34 -2992.043282* 0.0005 FIRE: 11 18:35:34 -2992.043283* 0.0004 FIRE: 12 18:35:34 -2992.043284* 0.0003 FIRE: 13 18:35:34 -2992.043284* 0.0002 FIRE: 14 18:35:34 -2992.043285* 0.0002 FIRE: 15 18:35:34 -2992.043285* 0.0003 FIRE: 16 18:35:34 -2992.043285* 0.0003 FIRE: 17 18:35:34 -2992.043285* 0.0003 FIRE: 18 18:35:34 -2992.043285* 0.0002 FIRE: 19 18:35:34 -2992.043285* 0.0002 FIRE: 20 18:35:34 -2992.043285* 0.0001 Optimization terminated successfully. Current function value: -0.648280 Iterations: 353 Function evaluations: 697 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -0.6482799803366106 Vacancy Formation Energy (unrelaxed): 2.176577471868768 Unrelaxed Cell Volume: 22784.389110953238 Relaxed Cell Volume: 22741.7774538797 Relaxation Volume: 42.61165707353939 Relaxed Cell Vector: [25.51938630252719, -12.75969318856326, 22.100436210112825, 1.6095895095659543e-06, -9.104986535701487e-07, 40.3230392313003] Unrelaxed Cell Vector: [25.256556044518987, -12.628278022259494, 21.87281914665886, 0.0, 0.0, 41.24378331271849] Relaxed Cell: [[ 2.55193863e+01 0.00000000e+00 0.00000000e+00] [-1.27596932e+01 2.21004362e+01 0.00000000e+00] [ 1.60958951e-06 -9.10498654e-07 4.03230392e+01]] Unrelaxed Cell: [[ 25.25655604 0. 0. ] [-12.62827802 21.87281915 0. ] [ 0. 0. 41.24378331]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.1765774718726334, 2.176577471872406, 2.176577471868768] Formation Energy By Size: [0.9711000072470597, 0.29342101855172587, -0.6482799803366106] Relaxation Volume By Size: [25.13666529699549, 32.44080164645311, 42.61165707353939] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.17657747 2.17657747] Fitting Results: (array([2.17657747e+00, 6.74553128e-11]), 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: [0.97110001 0.29342102] Fitting Results: (array([ -0.63745671, 201.06959005]), 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: [25.1366653 32.44080165] Fitting Results: (array([ 42.47395597, -2167.16133445]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.17657747 2.17657747] Fitting Results: (array([2.17657747e+00, 2.12242767e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 0.29342102 -0.64827998] Fitting Results: (array([ -2.24991318, 549.36018587]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [32.44080165 42.61165707] Fitting Results: (array([ 59.91011985, -5933.37273135]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.17657747 2.17657747 2.17657747] Fitting Results: (array([2.17657747e+00, 6.63834709e-10]), array([3.51049295e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 0.97110001 0.29342102 -0.64827998] Fitting Results: (array([ -1.36031703, 302.16580899]), array([0.10084636]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [25.1366653 32.44080165 42.61165707] Fitting Results: (array([ 50.2905459 , -3260.35689163]), array([11.79196357]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.17657747 2.17657747 2.17657747] Fitting Results: (array([ 2.17657747e+00, 1.31434116e-08, -5.32006096e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ 0.97110001 0.29342102 -0.64827998] Fitting Results: (array([-3.94039172e+00, 2.41733898e+03, -9.01701258e+03]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [25.1366653 32.44080165 42.61165707] Fitting Results: (array([ 7.81899691e+01, -2.61326061e+04, 9.75047158e+04]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.17657747 2.17657747 2.17657747] Fitting Results: (array([ 2.17657747e+00, 7.14982478e-09, -1.24715869e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ 0.97110001 0.29342102 -0.64827998] Fitting Results: (array([-3.47652977e+00, 1.40148130e+03, -2.11381894e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [25.1366653 32.44080165 42.61165707] Fitting Results: (array([ 7.31740364e+01, -1.51477135e+04, 2.28576053e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.17657747 2.17657747 2.17657747] Fitting Results: (array([ 2.17657747e+00, 5.17163787e-09, -4.04150687e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ 0.97110001 0.29342102 -0.64827998] Fitting Results: (array([-3.17448683e+00, 1.06619686e+03, -6.84998133e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [25.1366653 32.44080165 42.61165707] Fitting Results: (array([ 6.99079202e+01, -1.15221431e+04, 7.40717035e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[2.1765774718720943, 2.1765774718625805], [2.1765774718678297], [2.1765774718526067], [2.1765774718553437], [2.1765774718571262]] Formation Energy Fits By Size: [[-0.6374567131726331, -2.2499131752963013], [-1.360317029764087], [-3.940391724296917], [-3.476529767387134], [-3.1744868347708755]] Relaxation Volume Fits By Size: [[42.47395597263117, 59.91011984716645], [50.29054589896456], [78.18996907046952], [73.17403637037702], [69.90792023394124]] [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" 2.1765774718625805 "source-unit" "eV" "source-std-uncert-value" 9.703911473484947e-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" [ "hcp" ] } "host-a" { "source-value" 3.608079434931284 "source-unit" "angstrom" } "host-b" { "source-value" 3.608079434931284 "source-unit" "angstrom" } "host-c" { "source-value" 5.89196904467407 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Y" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.367000007493105 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.608079434931284 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.608079434931284 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.89196904467407 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Y" ] } } { "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" -2.2499131752963013 "source-unit" "eV" "source-std-uncert-value" 1.6904785490284677 } "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" [ "hcp" ] } "host-a" { "source-value" 3.608079434931284 "source-unit" "angstrom" } "host-b" { "source-value" 3.608079434931284 "source-unit" "angstrom" } "host-c" { "source-value" 5.89196904467407 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Y" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.367000007493105 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.608079434931284 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.608079434931284 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.89196904467407 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