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_KoLee_2013_VPdY__MO_046547823135_002 [3.608079694909975, 5.891969469217495] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[18.04039847 0. 0. ] [-9.02019924 15.62344337 0. ] [ 0. 0. 29.45984735]] Unrelaxed Cell Vector: [18.040398474549875, -9.020199237274937, 15.623443373354224, 0.0, 0.0, 29.45984734608747] Unrelaxed Cell Energy: -1091.7500028944467 Energy of Unrelaxed Cell With Vacancy: -1091.7500028944467 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:26 -1085.206458* 0.3204 FIRE: 1 18:33:26 -1085.223310* 0.3097 FIRE: 2 18:33:26 -1085.254680* 0.2886 FIRE: 3 18:33:26 -1085.296255* 0.2579 FIRE: 4 18:33:26 -1085.342403* 0.2186 FIRE: 5 18:33:26 -1085.387049* 0.1724 FIRE: 6 18:33:26 -1085.424626* 0.1217 FIRE: 7 18:33:26 -1085.451029* 0.0774 FIRE: 8 18:33:26 -1085.465213* 0.0632 FIRE: 9 18:33:26 -1085.465186* 0.0775 FIRE: 10 18:33:26 -1085.465672* 0.0764 FIRE: 11 18:33:26 -1085.466611* 0.0742 FIRE: 12 18:33:26 -1085.467945* 0.0709 FIRE: 13 18:33:26 -1085.469589* 0.0666 FIRE: 14 18:33:26 -1085.471438* 0.0613 FIRE: 15 18:33:26 -1085.473377* 0.0552 FIRE: 16 18:33:26 -1085.475288* 0.0482 FIRE: 17 18:33:26 -1085.477230* 0.0398 FIRE: 18 18:33:26 -1085.479011* 0.0296 FIRE: 19 18:33:26 -1085.480385* 0.0177 FIRE: 20 18:33:26 -1085.481107* 0.0112 FIRE: 21 18:33:26 -1085.481097* 0.0200 FIRE: 22 18:33:26 -1085.481119* 0.0198 FIRE: 23 18:33:26 -1085.481161* 0.0194 FIRE: 24 18:33:26 -1085.481223* 0.0188 FIRE: 25 18:33:26 -1085.481302* 0.0180 FIRE: 26 18:33:26 -1085.481394* 0.0170 FIRE: 27 18:33:27 -1085.481498* 0.0158 FIRE: 28 18:33:27 -1085.481608* 0.0145 FIRE: 29 18:33:27 -1085.481734* 0.0129 FIRE: 30 18:33:27 -1085.481873* 0.0111 FIRE: 31 18:33:27 -1085.482018* 0.0090 FIRE: 32 18:33:27 -1085.482162* 0.0068 FIRE: 33 18:33:27 -1085.482297* 0.0051 FIRE: 34 18:33:27 -1085.482416* 0.0050 FIRE: 35 18:33:27 -1085.482521* 0.0056 FIRE: 36 18:33:27 -1085.482623* 0.0062 FIRE: 37 18:33:27 -1085.482737* 0.0069 FIRE: 38 18:33:27 -1085.482874* 0.0068 FIRE: 39 18:33:27 -1085.483033* 0.0055 FIRE: 40 18:33:27 -1085.483184* 0.0040 FIRE: 41 18:33:27 -1085.483280* 0.0035 FIRE: 42 18:33:27 -1085.483290* 0.0031 FIRE: 43 18:33:27 -1085.483294* 0.0029 FIRE: 44 18:33:27 -1085.483302* 0.0027 FIRE: 45 18:33:27 -1085.483311* 0.0025 FIRE: 46 18:33:27 -1085.483322* 0.0022 FIRE: 47 18:33:27 -1085.483332* 0.0018 FIRE: 48 18:33:27 -1085.483340* 0.0014 FIRE: 49 18:33:27 -1085.483345* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.972405 Iterations: 216 Function evaluations: 442 Current VFE: 0.9724047511015215 Energy of Supercell: -1091.7500028944467 Unrelaxed Cell Volume: 8303.350596251146 Current Relaxed Cell Volume: 8278.286644915002 Current Relaxation Volume: 25.063951336143873 Current Cell: [[ 1.82213084e+01 0.00000000e+00 0.00000000e+00] [-9.11065448e+00 1.57801159e+01 0.00000000e+00] [ 5.41420088e-05 2.85001316e-05 2.87905998e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:35 -1086.410598* 0.0268 FIRE: 1 18:33:35 -1086.410705* 0.0256 FIRE: 2 18:33:35 -1086.410901* 0.0233 FIRE: 3 18:33:35 -1086.411155* 0.0200 FIRE: 4 18:33:35 -1086.411428* 0.0162 FIRE: 5 18:33:35 -1086.411682* 0.0122 FIRE: 6 18:33:35 -1086.411883* 0.0091 FIRE: 7 18:33:35 -1086.412017* 0.0081 FIRE: 8 18:33:35 -1086.412091* 0.0092 FIRE: 9 18:33:35 -1086.412114* 0.0106 FIRE: 10 18:33:35 -1086.412118* 0.0104 FIRE: 11 18:33:35 -1086.412128* 0.0100 FIRE: 12 18:33:35 -1086.412141* 0.0094 FIRE: 13 18:33:35 -1086.412158* 0.0086 FIRE: 14 18:33:35 -1086.412176* 0.0077 FIRE: 15 18:33:35 -1086.412195* 0.0066 FIRE: 16 18:33:35 -1086.412213* 0.0055 FIRE: 17 18:33:35 -1086.412230* 0.0041 FIRE: 18 18:33:35 -1086.412246* 0.0027 FIRE: 19 18:33:35 -1086.412258* 0.0025 FIRE: 20 18:33:35 -1086.412265* 0.0036 FIRE: 21 18:33:35 -1086.412268* 0.0044 FIRE: 22 18:33:35 -1086.412268* 0.0044 FIRE: 23 18:33:36 -1086.412269* 0.0043 FIRE: 24 18:33:36 -1086.412270* 0.0042 FIRE: 25 18:33:36 -1086.412272* 0.0040 FIRE: 26 18:33:36 -1086.412274* 0.0038 FIRE: 27 18:33:36 -1086.412276* 0.0035 FIRE: 28 18:33:36 -1086.412278* 0.0032 FIRE: 29 18:33:36 -1086.412281* 0.0029 FIRE: 30 18:33:36 -1086.412284* 0.0025 FIRE: 31 18:33:36 -1086.412287* 0.0020 FIRE: 32 18:33:36 -1086.412290* 0.0015 FIRE: 33 18:33:36 -1086.412293* 0.0012 FIRE: 34 18:33:36 -1086.412296* 0.0014 FIRE: 35 18:33:36 -1086.412298* 0.0016 FIRE: 36 18:33:36 -1086.412301* 0.0018 FIRE: 37 18:33:36 -1086.412305* 0.0017 FIRE: 38 18:33:36 -1086.412309* 0.0015 FIRE: 39 18:33:36 -1086.412313* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.970687 Iterations: 181 Function evaluations: 395 Current VFE: 0.9706870132297354 Energy of Supercell: -1091.7500028944467 Unrelaxed Cell Volume: 8303.350596251146 Current Relaxed Cell Volume: 8278.202199070785 Current Relaxation Volume: 25.148397180360917 Current Cell: [[ 1.82216236e+01 0.00000000e+00 0.00000000e+00] [-9.11081147e+00 1.57803892e+01 0.00000000e+00] [ 5.32407321e-05 2.93252761e-05 2.87893095e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:43 -1086.412316* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.970687 Iterations: 272 Function evaluations: 511 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:53 -1086.412316* 0.0009 FIRE: 1 18:33:53 -1086.412316* 0.0009 FIRE: 2 18:33:53 -1086.412316* 0.0008 FIRE: 3 18:33:53 -1086.412317* 0.0007 FIRE: 4 18:33:53 -1086.412317* 0.0005 FIRE: 5 18:33:53 -1086.412317* 0.0004 FIRE: 6 18:33:53 -1086.412318* 0.0004 FIRE: 7 18:33:53 -1086.412318* 0.0005 FIRE: 8 18:33:53 -1086.412319* 0.0006 FIRE: 9 18:33:53 -1086.412319* 0.0006 FIRE: 10 18:33:53 -1086.412319* 0.0005 FIRE: 11 18:33:53 -1086.412320* 0.0004 FIRE: 12 18:33:53 -1086.412320* 0.0002 FIRE: 13 18:33:53 -1086.412321* 0.0001 FIRE: 14 18:33:53 -1086.412321* 0.0002 FIRE: 15 18:33:53 -1086.412321* 0.0002 FIRE: 16 18:33:53 -1086.412321* 0.0002 FIRE: 17 18:33:53 -1086.412321* 0.0001 FIRE: 18 18:33:53 -1086.412321* 0.0001 FIRE: 19 18:33:53 -1086.412321* 0.0001 FIRE: 20 18:33:53 -1086.412321* 0.0000 Optimization terminated successfully. Current function value: 0.970682 Iterations: 370 Function evaluations: 714 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.970681951816232 Vacancy Formation Energy (unrelaxed): 2.176545337230891 Unrelaxed Cell Volume: 8303.350596251146 Relaxed Cell Volume: 8278.202199070785 Relaxation Volume: 25.148397180360917 Relaxed Cell Vector: [18.221621259565545, -9.110810588099904, 15.780386512441236, 2.0083200034588594e-07, 2.4984775742076753e-07, 28.789302201160428] Unrelaxed Cell Vector: [18.040398474549875, -9.020199237274937, 15.623443373354224, 0.0, 0.0, 29.45984734608747] Relaxed Cell: [[ 1.82216213e+01 0.00000000e+00 0.00000000e+00] [-9.11081059e+00 1.57803865e+01 0.00000000e+00] [ 2.00832000e-07 2.49847757e-07 2.87893022e+01]] Unrelaxed Cell: [[18.04039847 0. 0. ] [-9.02019924 15.62344337 0. ] [ 0. 0. 29.45984735]] Supercell Size: 6 Unrelaxed Cell: [[ 21.64847817 0. 0. ] [-10.82423908 18.74813205 0. ] [ 0. 0. 35.35181682]] Unrelaxed Cell Vector: [21.64847816945985, -10.824239084729925, 18.74813204802507, 0.0, 0.0, 35.35181681530497] Unrelaxed Cell Energy: -1886.5440050015977 Energy of Unrelaxed Cell With Vacancy: -1886.5440050015977 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:06 -1880.000460* 0.3204 FIRE: 1 18:34:06 -1880.017317* 0.3097 FIRE: 2 18:34:06 -1880.048734* 0.2886 FIRE: 3 18:34:06 -1880.090462* 0.2579 FIRE: 4 18:34:06 -1880.136940* 0.2186 FIRE: 5 18:34:06 -1880.182147* 0.1723 FIRE: 6 18:34:06 -1880.220531* 0.1233 FIRE: 7 18:34:06 -1880.247941* 0.0794 FIRE: 8 18:34:06 -1880.263292* 0.0595 FIRE: 9 18:34:06 -1880.264256* 0.0746 FIRE: 10 18:34:06 -1880.264726* 0.0736 FIRE: 11 18:34:06 -1880.265636* 0.0716 FIRE: 12 18:34:06 -1880.266930* 0.0686 FIRE: 13 18:34:06 -1880.268529* 0.0647 FIRE: 14 18:34:06 -1880.270336* 0.0600 FIRE: 15 18:34:06 -1880.272243* 0.0545 FIRE: 16 18:34:06 -1880.274140* 0.0483 FIRE: 17 18:34:06 -1880.276097* 0.0408 FIRE: 18 18:34:06 -1880.277947* 0.0317 FIRE: 19 18:34:06 -1880.279470* 0.0213 FIRE: 20 18:34:07 -1880.280452* 0.0106 FIRE: 21 18:34:07 -1880.280799* 0.0196 FIRE: 22 18:34:07 -1880.280822* 0.0194 FIRE: 23 18:34:07 -1880.280868* 0.0190 FIRE: 24 18:34:07 -1880.280934* 0.0184 FIRE: 25 18:34:07 -1880.281019* 0.0176 FIRE: 26 18:34:07 -1880.281119* 0.0166 FIRE: 27 18:34:07 -1880.281231* 0.0155 FIRE: 28 18:34:07 -1880.281351* 0.0142 FIRE: 29 18:34:07 -1880.281489* 0.0127 FIRE: 30 18:34:07 -1880.281642* 0.0109 FIRE: 31 18:34:07 -1880.281804* 0.0089 FIRE: 32 18:34:07 -1880.281969* 0.0067 FIRE: 33 18:34:07 -1880.282127* 0.0051 FIRE: 34 18:34:07 -1880.282272* 0.0051 FIRE: 35 18:34:07 -1880.282404* 0.0054 FIRE: 36 18:34:07 -1880.282530* 0.0057 FIRE: 37 18:34:07 -1880.282660* 0.0063 FIRE: 38 18:34:07 -1880.282798* 0.0062 FIRE: 39 18:34:07 -1880.282935* 0.0050 FIRE: 40 18:34:07 -1880.283044* 0.0034 FIRE: 41 18:34:07 -1880.283096* 0.0036 FIRE: 42 18:34:07 -1880.283103* 0.0054 FIRE: 43 18:34:07 -1880.283113* 0.0052 FIRE: 44 18:34:07 -1880.283130* 0.0050 FIRE: 45 18:34:07 -1880.283154* 0.0046 FIRE: 46 18:34:07 -1880.283181* 0.0041 FIRE: 47 18:34:07 -1880.283209* 0.0035 FIRE: 48 18:34:07 -1880.283235* 0.0029 FIRE: 49 18:34:07 -1880.283259* 0.0022 FIRE: 50 18:34:07 -1880.283281* 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: 0.294680 Iterations: 203 Function evaluations: 437 Current VFE: 0.2946795311140704 Energy of Supercell: -1886.5440050015977 Unrelaxed Cell Volume: 14348.189830321993 Current Relaxed Cell Volume: 14315.785673129443 Current Relaxation Volume: 32.404157192549974 Current Cell: [[ 2.18708997e+01 0.00000000e+00 0.00000000e+00] [-1.09354492e+01 1.89407544e+01 0.00000000e+00] [ 3.87617989e-05 4.63857869e-05 3.45582121e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:20 -1881.882325* 0.0252 FIRE: 1 18:34:21 -1881.882432* 0.0241 FIRE: 2 18:34:21 -1881.882627* 0.0219 FIRE: 3 18:34:21 -1881.882881* 0.0188 FIRE: 4 18:34:21 -1881.883157* 0.0152 FIRE: 5 18:34:21 -1881.883416* 0.0115 FIRE: 6 18:34:21 -1881.883626* 0.0088 FIRE: 7 18:34:21 -1881.883772* 0.0080 FIRE: 8 18:34:21 -1881.883863* 0.0091 FIRE: 9 18:34:21 -1881.883905* 0.0104 FIRE: 10 18:34:21 -1881.883910* 0.0102 FIRE: 11 18:34:21 -1881.883920* 0.0099 FIRE: 12 18:34:21 -1881.883934* 0.0093 FIRE: 13 18:34:21 -1881.883951* 0.0085 FIRE: 14 18:34:21 -1881.883970* 0.0077 FIRE: 15 18:34:21 -1881.883990* 0.0066 FIRE: 16 18:34:21 -1881.884010* 0.0055 FIRE: 17 18:34:21 -1881.884031* 0.0043 FIRE: 18 18:34:21 -1881.884050* 0.0029 FIRE: 19 18:34:21 -1881.884068* 0.0026 FIRE: 20 18:34:21 -1881.884081* 0.0037 FIRE: 21 18:34:21 -1881.884092* 0.0046 FIRE: 22 18:34:21 -1881.884103* 0.0050 FIRE: 23 18:34:21 -1881.884117* 0.0049 FIRE: 24 18:34:21 -1881.884136* 0.0041 FIRE: 25 18:34:21 -1881.884158* 0.0029 FIRE: 26 18:34:21 -1881.884178* 0.0015 FIRE: 27 18:34:21 -1881.884190* 0.0014 FIRE: 28 18:34:21 -1881.884191* 0.0027 FIRE: 29 18:34:21 -1881.884192* 0.0025 FIRE: 30 18:34:21 -1881.884194* 0.0022 FIRE: 31 18:34:21 -1881.884196* 0.0018 FIRE: 32 18:34:21 -1881.884198* 0.0013 FIRE: 33 18:34:21 -1881.884201* 0.0008 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.292802 Iterations: 196 Function evaluations: 409 Current VFE: 0.29280222879651774 Energy of Supercell: -1886.5440050015977 Unrelaxed Cell Volume: 14348.189830321993 Current Relaxed Cell Volume: 14315.732649384838 Current Relaxation Volume: 32.4571809371555 Current Cell: [[ 2.18711544e+01 0.00000000e+00 0.00000000e+00] [-1.09355768e+01 1.89409754e+01 0.00000000e+00] [ 3.94410969e-05 4.69753051e-05 3.45572785e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:34 -1881.884203* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.292802 Iterations: 257 Function evaluations: 496 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:45 -1881.884203* 0.0008 FIRE: 1 18:34:45 -1881.884203* 0.0008 FIRE: 2 18:34:45 -1881.884203* 0.0007 FIRE: 3 18:34:45 -1881.884204* 0.0006 FIRE: 4 18:34:45 -1881.884205* 0.0006 FIRE: 5 18:34:45 -1881.884206* 0.0005 FIRE: 6 18:34:45 -1881.884206* 0.0005 FIRE: 7 18:34:45 -1881.884207* 0.0004 FIRE: 8 18:34:45 -1881.884208* 0.0003 FIRE: 9 18:34:45 -1881.884208* 0.0004 FIRE: 10 18:34:45 -1881.884209* 0.0004 FIRE: 11 18:34:45 -1881.884210* 0.0003 FIRE: 12 18:34:45 -1881.884211* 0.0002 FIRE: 13 18:34:45 -1881.884211* 0.0002 FIRE: 14 18:34:45 -1881.884211* 0.0004 FIRE: 15 18:34:45 -1881.884211* 0.0003 FIRE: 16 18:34:45 -1881.884211* 0.0003 FIRE: 17 18:34:45 -1881.884211* 0.0003 FIRE: 18 18:34:45 -1881.884211* 0.0002 FIRE: 19 18:34:45 -1881.884211* 0.0002 FIRE: 20 18:34:45 -1881.884211* 0.0001 Optimization terminated successfully. Current function value: 0.292794 Iterations: 235 Function evaluations: 511 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.29279369910068453 Vacancy Formation Energy (unrelaxed): 2.176545337230891 Unrelaxed Cell Volume: 14348.189830321993 Relaxed Cell Volume: 14315.732649384838 Relaxation Volume: 32.4571809371555 Relaxed Cell Vector: [21.87114336022352, -10.935572343333718, 18.94096584161329, 3.986187381169221e-05, 4.7325554689130265e-05, 34.5573009098052] Unrelaxed Cell Vector: [21.64847816945985, -10.824239084729925, 18.74813204802507, 0.0, 0.0, 35.35181681530497] Relaxed Cell: [[ 2.18711434e+01 0.00000000e+00 0.00000000e+00] [-1.09355723e+01 1.89409658e+01 0.00000000e+00] [ 3.98618738e-05 4.73255547e-05 3.45573009e+01]] Unrelaxed Cell: [[ 21.64847817 0. 0. ] [-10.82423908 18.74813205 0. ] [ 0. 0. 35.35181682]] Supercell Size: 7 Unrelaxed Cell: [[ 25.25655786 0. 0. ] [-12.62827893 21.87282072 0. ] [ 0. 0. 41.24378628]] Unrelaxed Cell Vector: [25.256557864369825, -12.628278932184912, 21.872820722695913, 0.0, 0.0, 41.243786284522464] Unrelaxed Cell Energy: -2995.7620079424437 Energy of Unrelaxed Cell With Vacancy: -2995.7620079424437 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:58 -2989.218463* 0.3204 FIRE: 1 18:34:58 -2989.235320* 0.3097 FIRE: 2 18:34:58 -2989.266740* 0.2886 FIRE: 3 18:34:58 -2989.308479* 0.2579 FIRE: 4 18:34:58 -2989.354988* 0.2186 FIRE: 5 18:34:58 -2989.400265* 0.1723 FIRE: 6 18:34:58 -2989.438783* 0.1235 FIRE: 7 18:34:58 -2989.466418* 0.0796 FIRE: 8 18:34:58 -2989.482147* 0.0586 FIRE: 9 18:34:58 -2989.483609* 0.0734 FIRE: 10 18:34:58 -2989.484080* 0.0724 FIRE: 11 18:34:58 -2989.484993* 0.0704 FIRE: 12 18:34:58 -2989.486292* 0.0675 FIRE: 13 18:34:58 -2989.487896* 0.0637 FIRE: 14 18:34:58 -2989.489709* 0.0591 FIRE: 15 18:34:58 -2989.491622* 0.0536 FIRE: 16 18:34:58 -2989.493526* 0.0475 FIRE: 17 18:34:58 -2989.495493* 0.0402 FIRE: 18 18:34:58 -2989.497359* 0.0314 FIRE: 19 18:34:58 -2989.498914* 0.0212 FIRE: 20 18:34:58 -2989.499957* 0.0133 FIRE: 21 18:34:58 -2989.500414* 0.0194 FIRE: 22 18:34:58 -2989.500428* 0.0262 FIRE: 23 18:34:58 -2989.500477* 0.0258 FIRE: 24 18:34:58 -2989.500571* 0.0251 FIRE: 25 18:34:58 -2989.500706* 0.0241 FIRE: 26 18:34:58 -2989.500876* 0.0228 FIRE: 27 18:34:58 -2989.501072* 0.0212 FIRE: 28 18:34:58 -2989.501285* 0.0193 FIRE: 29 18:34:58 -2989.501504* 0.0172 FIRE: 30 18:34:58 -2989.501743* 0.0147 FIRE: 31 18:34:58 -2989.501987* 0.0117 FIRE: 32 18:34:58 -2989.502218* 0.0084 FIRE: 33 18:34:58 -2989.502414* 0.0051 FIRE: 34 18:34:58 -2989.502556* 0.0049 FIRE: 35 18:34:58 -2989.502643* 0.0071 FIRE: 36 18:34:58 -2989.502698* 0.0088 FIRE: 37 18:34:58 -2989.502757* 0.0096 FIRE: 38 18:34:58 -2989.502853* 0.0100 FIRE: 39 18:34:58 -2989.502996* 0.0090 FIRE: 40 18:34:58 -2989.503156* 0.0067 FIRE: 41 18:34:58 -2989.503267* 0.0052 FIRE: 42 18:34:58 -2989.503273* 0.0038 FIRE: 43 18:34:58 -2989.503282* 0.0038 FIRE: 44 18:34:58 -2989.503297* 0.0036 FIRE: 45 18:34:58 -2989.503319* 0.0033 FIRE: 46 18:34:58 -2989.503344* 0.0029 FIRE: 47 18:34:58 -2989.503369* 0.0025 FIRE: 48 18:34:58 -2989.503393* 0.0021 FIRE: 49 18:34:58 -2989.503415* 0.0016 FIRE: 50 18:34:58 -2989.503437* 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: -0.647164 Iterations: 202 Function evaluations: 437 Current VFE: -0.6471643918503105 Energy of Supercell: -2995.7620079424437 Unrelaxed Cell Volume: 22784.394036113168 Current Relaxed Cell Volume: 22741.804406341646 Current Relaxation Volume: 42.589629771522596 Current Cell: [[ 2.55192767e+01 0.00000000e+00 0.00000000e+00] [-1.27596381e+01 2.21003421e+01 0.00000000e+00] [ 4.02890124e-05 6.59742671e-05 4.03234389e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:12 -2992.042172* 0.0250 FIRE: 1 18:35:12 -2992.042280* 0.0239 FIRE: 2 18:35:12 -2992.042478* 0.0217 FIRE: 3 18:35:12 -2992.042737* 0.0186 FIRE: 4 18:35:12 -2992.043019* 0.0150 FIRE: 5 18:35:12 -2992.043284* 0.0114 FIRE: 6 18:35:12 -2992.043502* 0.0087 FIRE: 7 18:35:12 -2992.043657* 0.0080 FIRE: 8 18:35:12 -2992.043758* 0.0091 FIRE: 9 18:35:12 -2992.043810* 0.0104 FIRE: 10 18:35:12 -2992.043833* 0.0107 FIRE: 11 18:35:12 -2992.043841* 0.0104 FIRE: 12 18:35:12 -2992.043855* 0.0099 FIRE: 13 18:35:12 -2992.043874* 0.0092 FIRE: 14 18:35:12 -2992.043898* 0.0083 FIRE: 15 18:35:12 -2992.043924* 0.0072 FIRE: 16 18:35:12 -2992.043951* 0.0059 FIRE: 17 18:35:12 -2992.043976* 0.0045 FIRE: 18 18:35:12 -2992.044000* 0.0029 FIRE: 19 18:35:12 -2992.044021* 0.0025 FIRE: 20 18:35:12 -2992.044038* 0.0035 FIRE: 21 18:35:12 -2992.044049* 0.0042 FIRE: 22 18:35:12 -2992.044058* 0.0046 FIRE: 23 18:35:12 -2992.044068* 0.0044 FIRE: 24 18:35:12 -2992.044085* 0.0044 FIRE: 25 18:35:12 -2992.044107* 0.0037 FIRE: 26 18:35:12 -2992.044133* 0.0023 FIRE: 27 18:35:12 -2992.044155* 0.0015 FIRE: 28 18:35:12 -2992.044169* 0.0028 FIRE: 29 18:35:12 -2992.044176* 0.0029 FIRE: 30 18:35:12 -2992.044183* 0.0024 FIRE: 31 18:35:12 -2992.044185* 0.0023 FIRE: 32 18:35:12 -2992.044188* 0.0019 FIRE: 33 18:35:12 -2992.044192* 0.0014 FIRE: 34 18:35:12 -2992.044195* 0.0009 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.649189 Iterations: 166 Function evaluations: 369 Current VFE: -0.6491886189332945 Energy of Supercell: -2995.7620079424437 Unrelaxed Cell Volume: 22784.394036113168 Current Relaxed Cell Volume: 22741.758551891402 Current Relaxation Volume: 42.63548422176609 Current Cell: [[ 2.55194753e+01 0.00000000e+00 0.00000000e+00] [-1.27597367e+01 2.21005141e+01 0.00000000e+00] [ 4.07822936e-05 6.62025569e-05 4.03227299e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:26 -2992.044197* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.649189 Iterations: 250 Function evaluations: 494 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:38 -2992.044197* 0.0009 FIRE: 1 18:35:38 -2992.044197* 0.0009 FIRE: 2 18:35:38 -2992.044197* 0.0008 FIRE: 3 18:35:38 -2992.044198* 0.0007 FIRE: 4 18:35:38 -2992.044199* 0.0006 FIRE: 5 18:35:38 -2992.044200* 0.0005 FIRE: 6 18:35:38 -2992.044201* 0.0004 FIRE: 7 18:35:39 -2992.044202* 0.0003 FIRE: 8 18:35:39 -2992.044202* 0.0004 FIRE: 9 18:35:39 -2992.044203* 0.0005 FIRE: 10 18:35:39 -2992.044204* 0.0005 FIRE: 11 18:35:39 -2992.044204* 0.0004 FIRE: 12 18:35:39 -2992.044205* 0.0003 FIRE: 13 18:35:39 -2992.044206* 0.0002 FIRE: 14 18:35:39 -2992.044206* 0.0002 FIRE: 15 18:35:39 -2992.044206* 0.0003 FIRE: 16 18:35:39 -2992.044206* 0.0003 FIRE: 17 18:35:39 -2992.044206* 0.0003 FIRE: 18 18:35:39 -2992.044206* 0.0002 FIRE: 19 18:35:39 -2992.044206* 0.0002 FIRE: 20 18:35:39 -2992.044206* 0.0001 Optimization terminated successfully. Current function value: -0.649198 Iterations: 291 Function evaluations: 604 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -0.6491983316186634 Vacancy Formation Energy (unrelaxed): 2.176545337233165 Unrelaxed Cell Volume: 22784.394036113168 Relaxed Cell Volume: 22741.758551891402 Relaxation Volume: 42.63548422176609 Relaxed Cell Vector: [25.519464984863085, -12.759732386957658, 22.10050655048218, 5.3939343436742776e-05, 1.6016455443126433e-05, 40.32275385103567] Unrelaxed Cell Vector: [25.256557864369825, -12.628278932184912, 21.872820722695913, 0.0, 0.0, 41.243786284522464] Relaxed Cell: [[ 2.55194650e+01 0.00000000e+00 0.00000000e+00] [-1.27597324e+01 2.21005066e+01 0.00000000e+00] [ 5.39393434e-05 1.60164554e-05 4.03227539e+01]] Unrelaxed Cell: [[ 25.25655786 0. 0. ] [-12.62827893 21.87282072 0. ] [ 0. 0. 41.24378628]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.176545337230891, 2.176545337230891, 2.176545337233165] Formation Energy By Size: [0.970681951816232, 0.29279369910068453, -0.6491983316186634] Relaxation Volume By Size: [25.148397180360917, 32.4571809371555, 42.63548422176609] [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: [2.17654534 2.17654534] Fitting Results: (array([2.17654534e+00, 4.04645351e-19]), 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: [0.97068195 0.2927937 ] Fitting Results: (array([ -0.63837148, 201.13167938]), 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: [25.14839718 32.45718094] Fitting Results: (array([ 42.49671906, -2168.54023553]), 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: [2.17654534 2.17654534] Fitting Results: (array([ 2.17654534e+00, -1.32665468e-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: [ 0.2927937 -0.64919833] Fitting Results: (array([ -2.25132651, 549.52996513]), 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: [32.45718094 42.63548422] Fitting Results: (array([ 59.94661422, -5937.71758858]), 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: [2.17654534 2.17654534 2.17654534] Fitting Results: (array([ 2.17654534e+00, -3.85012162e-10]), array([1.46267521e-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: [ 0.97068195 0.2927937 -0.64919833] Fitting Results: (array([ -1.36145531, 302.25915683]), array([0.10090873]), 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: [25.14839718 32.45718094 42.63548422] Fitting Results: (array([ 50.31946469, -3262.59670298]), array([11.81054363]), 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: [2.17654534 2.17654534 2.17654534] Fitting Results: (array([ 2.17654534e+00, -8.44046132e-09, 3.43404915e-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: [ 0.97068195 0.2927937 -0.64919833] Fitting Results: (array([-3.94232775e+00, 2.41808633e+03, -9.01980060e+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: [25.14839718 32.45718094 42.63548422] Fitting Results: (array([ 7.82408591e+01, -2.61528582e+04, 9.75815024e+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: [2.17654534 2.17654534 2.17654534] Fitting Results: (array([ 2.17654534e+00, -4.57165756e-09, 8.05029167e-08]), 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: [ 0.97068195 0.2927937 -0.64919833] Fitting Results: (array([-3.47832237e+00, 1.40191455e+03, -2.11447252e+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: [25.14839718 32.45718094 42.63548422] Fitting Results: (array([ 7.32209763e+01, -1.51593148e+04, 2.28756061e+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: [2.17654534 2.17654534 2.17654534] Fitting Results: (array([ 2.17654534e+00, -3.29475656e-09, 2.60875455e-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: [ 0.97068195 0.2927937 -0.64919833] Fitting Results: (array([-3.17618604e+00, 1.06652644e+03, -6.85209931e+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: [25.14839718 32.45718094 42.63548422] Fitting Results: (array([ 6.99522880e+01, -1.15308893e+04, 7.41300362e+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: [[2.1765453372308916, 2.1765453372370325], [2.1765453372336445], [2.1765453372434695], [2.176545337241703], [2.1765453372405537]] Formation Energy Fits By Size: [[-0.638371483200891, -2.251326509849995], [-1.3614553050584794], [-3.9423277474659875], [-3.4783223664564886], [-3.176186043479064]] Relaxation Volume Fits By Size: [[42.49671906462059, 59.94661421763922], [50.319464689755684], [78.24085913612646], [73.22097630289376], [69.95228804391134]] [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" 2.1765453372370325 "source-unit" "eV" "source-std-uncert-value" 9.712685368869957e-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" 3.608079694909975 "source-unit" "angstrom" } "host-b" { "source-value" 3.6080796949099745 "source-unit" "angstrom" } "host-c" { "source-value" 5.891969469217495 "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" 4.367000011577692 "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" 3.608079694909975 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6080796949099745 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.891969469217495 "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" -2.251326509849995 "source-unit" "eV" "source-std-uncert-value" 1.691001237643886 } "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" 3.608079694909975 "source-unit" "angstrom" } "host-b" { "source-value" 3.6080796949099745 "source-unit" "angstrom" } "host-c" { "source-value" 5.891969469217495 "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" 4.367000011577692 "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" 3.608079694909975 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6080796949099745 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.891969469217495 "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-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 59.94661421763922 "source-unit" "angstrom^3" "source-std-uncert-value" 18.294245250125485 } "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" 3.608079694909975 "source-unit" "angstrom" } "host-b" { "source-value" 3.6080796949099745 "source-unit" "angstrom" } "host-c" { "source-value" 5.891969469217495 "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" ] } } ]