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: Zn hcp SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 [2.83479097634554, 4.6291942796618075] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.17395488 0. 0. ] [-7.08697744 12.275005 0. ] [ 0. 0. 23.1459714 ]] Unrelaxed Cell Vector: [14.173954881727699, -7.0869774408638495, 12.275004999670644, 0.0, 0.0, 23.145971398309037] Unrelaxed Cell Energy: -331.24915790281864 Energy of Unrelaxed Cell With Vacancy: -331.24915790281864 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:35:31 -329.243692* 0.3352 FIRE: 1 16:35:31 -329.256859* 0.2970 FIRE: 2 16:35:31 -329.277822* 0.2260 FIRE: 3 16:35:31 -329.298414* 0.1351 FIRE: 4 16:35:31 -329.311682* 0.0662 FIRE: 5 16:35:31 -329.315577* 0.0889 FIRE: 6 16:35:31 -329.316017* 0.0844 FIRE: 7 16:35:31 -329.316829* 0.0758 FIRE: 8 16:35:31 -329.317888* 0.0634 FIRE: 9 16:35:31 -329.319035* 0.0481 FIRE: 10 16:35:31 -329.320111* 0.0322 FIRE: 11 16:35:31 -329.320991* 0.0265 FIRE: 12 16:35:31 -329.321609* 0.0227 FIRE: 13 16:35:31 -329.322013* 0.0300 FIRE: 14 16:35:31 -329.322253* 0.0404 FIRE: 15 16:35:31 -329.322453* 0.0462 FIRE: 16 16:35:31 -329.322737* 0.0461 FIRE: 17 16:35:31 -329.323135* 0.0389 FIRE: 18 16:35:31 -329.323530* 0.0243 FIRE: 19 16:35:31 -329.323699* 0.0209 FIRE: 20 16:35:31 -329.323722* 0.0203 FIRE: 21 16:35:31 -329.323765* 0.0190 FIRE: 22 16:35:31 -329.323822* 0.0172 FIRE: 23 16:35:31 -329.323886* 0.0149 FIRE: 24 16:35:31 -329.323948* 0.0122 FIRE: 25 16:35:31 -329.324003* 0.0093 FIRE: 26 16:35:31 -329.324047* 0.0064 FIRE: 27 16:35:31 -329.324081* 0.0070 FIRE: 28 16:35:31 -329.324103* 0.0071 FIRE: 29 16:35:31 -329.324114* 0.0060 FIRE: 30 16:35:31 -329.324119* 0.0057 FIRE: 31 16:35:31 -329.324120* 0.0056 FIRE: 32 16:35:31 -329.324123* 0.0054 FIRE: 33 16:35:31 -329.324128* 0.0051 FIRE: 34 16:35:31 -329.324133* 0.0047 FIRE: 35 16:35:31 -329.324139* 0.0042 FIRE: 36 16:35:31 -329.324145* 0.0037 FIRE: 37 16:35:31 -329.324150* 0.0031 FIRE: 38 16:35:31 -329.324156* 0.0024 FIRE: 39 16:35:31 -329.324161* 0.0020 FIRE: 40 16:35:31 -329.324165* 0.0018 FIRE: 41 16:35:31 -329.324168* 0.0016 FIRE: 42 16:35:31 -329.324169* 0.0017 FIRE: 43 16:35:31 -329.324170* 0.0020 FIRE: 44 16:35:32 -329.324170* 0.0020 FIRE: 45 16:35:32 -329.324170* 0.0019 FIRE: 46 16:35:32 -329.324171* 0.0019 FIRE: 47 16:35:32 -329.324171* 0.0017 FIRE: 48 16:35:32 -329.324172* 0.0016 FIRE: 49 16:35:32 -329.324173* 0.0014 FIRE: 50 16:35:32 -329.324174* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.595536 Iterations: 397 Function evaluations: 721 Current VFE: 0.5955357730747437 Energy of Supercell: -331.24915790281864 Unrelaxed Cell Volume: 4027.0603291931056 Current Relaxed Cell Volume: 4023.3331614210388 Current Relaxation Volume: 3.7271677720668777 Current Cell: [[ 1.41698117e+01 0.00000000e+00 0.00000000e+00] [-7.08490570e+00 1.22714165e+01 0.00000000e+00] [ 6.03175090e-05 4.94786850e-05 2.31380748e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:35:44 -329.328625* 0.0085 FIRE: 1 16:35:44 -329.328633* 0.0075 FIRE: 2 16:35:44 -329.328645* 0.0057 FIRE: 3 16:35:44 -329.328656* 0.0033 FIRE: 4 16:35:44 -329.328663* 0.0016 FIRE: 5 16:35:44 -329.328665* 0.0021 FIRE: 6 16:35:44 -329.328665* 0.0020 FIRE: 7 16:35:44 -329.328666* 0.0019 FIRE: 8 16:35:44 -329.328667* 0.0016 FIRE: 9 16:35:44 -329.328668* 0.0014 FIRE: 10 16:35:44 -329.328668* 0.0011 FIRE: 11 16:35:44 -329.328669* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.595492 Iterations: 177 Function evaluations: 374 Current VFE: 0.5954917688479213 Energy of Supercell: -331.24915790281864 Unrelaxed Cell Volume: 4027.0603291931056 Current Relaxed Cell Volume: 4023.304775666047 Current Relaxation Volume: 3.7555535270585096 Current Cell: [[ 1.41697826e+01 0.00000000e+00 0.00000000e+00] [-7.08489106e+00 1.22713915e+01 0.00000000e+00] [ 5.97457377e-05 5.08581764e-05 2.31380062e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:35:46 -329.328670* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.595492 Iterations: 285 Function evaluations: 525 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:35:48 -329.328670* 0.0009 FIRE: 1 16:35:48 -329.328670* 0.0008 FIRE: 2 16:35:48 -329.328670* 0.0007 FIRE: 3 16:35:48 -329.328671* 0.0006 FIRE: 4 16:35:48 -329.328672* 0.0007 FIRE: 5 16:35:48 -329.328673* 0.0007 FIRE: 6 16:35:48 -329.328674* 0.0007 FIRE: 7 16:35:48 -329.328674* 0.0006 FIRE: 8 16:35:48 -329.328675* 0.0004 FIRE: 9 16:35:48 -329.328675* 0.0002 FIRE: 10 16:35:48 -329.328676* 0.0003 FIRE: 11 16:35:48 -329.328676* 0.0003 FIRE: 12 16:35:48 -329.328676* 0.0002 FIRE: 13 16:35:48 -329.328676* 0.0002 FIRE: 14 16:35:48 -329.328676* 0.0001 FIRE: 15 16:35:48 -329.328676* 0.0001 FIRE: 16 16:35:48 -329.328676* 0.0001 FIRE: 17 16:35:48 -329.328676* 0.0001 FIRE: 18 16:35:48 -329.328676* 0.0001 FIRE: 19 16:35:48 -329.328676* 0.0001 FIRE: 20 16:35:48 -329.328676* 0.0001 Optimization terminated successfully. Current function value: 0.595486 Iterations: 380 Function evaluations: 718 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.5954855292143293 Vacancy Formation Energy (unrelaxed): 0.6804692527545058 Unrelaxed Cell Volume: 4027.0603291931056 Relaxed Cell Volume: 4023.304775666047 Relaxation Volume: 3.7555535270585096 Relaxed Cell Vector: [14.169788020960572, -7.084893894386933, 12.271396612676906, -2.5880222553673395e-07, -2.5406587823221104e-07, 23.137973404064617] Unrelaxed Cell Vector: [14.173954881727699, -7.0869774408638495, 12.275004999670644, 0.0, 0.0, 23.145971398309037] Relaxed Cell: [[ 1.41697880e+01 0.00000000e+00 0.00000000e+00] [-7.08489389e+00 1.22713966e+01 0.00000000e+00] [-2.58802226e-07 -2.54065878e-07 2.31379734e+01]] Unrelaxed Cell: [[14.17395488 0. 0. ] [-7.08697744 12.275005 0. ] [ 0. 0. 23.1459714 ]] Supercell Size: 6 Unrelaxed Cell: [[17.00874586 0. 0. ] [-8.50437293 14.730006 0. ] [ 0. 0. 27.77516568]] Unrelaxed Cell Vector: [17.00874585807324, -8.50437292903662, 14.730005999604774, 0.0, 0.0, 27.775165677970847] Unrelaxed Cell Energy: -572.3985448559465 Energy of Unrelaxed Cell With Vacancy: -572.3985448559465 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:35:51 -570.393079* 0.3352 FIRE: 1 16:35:52 -570.406255* 0.2972 FIRE: 2 16:35:52 -570.427305* 0.2268 FIRE: 3 16:35:52 -570.448212* 0.1366 FIRE: 4 16:35:52 -570.462237* 0.0812 FIRE: 5 16:35:52 -570.467472* 0.0852 FIRE: 6 16:35:52 -570.467969* 0.0807 FIRE: 7 16:35:52 -570.468887* 0.0718 FIRE: 8 16:35:52 -570.470093* 0.0592 FIRE: 9 16:35:52 -570.471414* 0.0438 FIRE: 10 16:35:52 -570.472677* 0.0336 FIRE: 11 16:35:52 -570.473739* 0.0263 FIRE: 12 16:35:52 -570.474522* 0.0226 FIRE: 13 16:35:52 -570.475075* 0.0302 FIRE: 14 16:35:52 -570.475429* 0.0406 FIRE: 15 16:35:52 -570.475705* 0.0463 FIRE: 16 16:35:52 -570.476032* 0.0458 FIRE: 17 16:35:52 -570.476453* 0.0378 FIRE: 18 16:35:52 -570.476869* 0.0223 FIRE: 19 16:35:52 -570.477073* 0.0174 FIRE: 20 16:35:52 -570.477105* 0.0168 FIRE: 21 16:35:52 -570.477164* 0.0157 FIRE: 22 16:35:52 -570.477243* 0.0141 FIRE: 23 16:35:52 -570.477331* 0.0121 FIRE: 24 16:35:52 -570.477420* 0.0098 FIRE: 25 16:35:52 -570.477501* 0.0079 FIRE: 26 16:35:52 -570.477568* 0.0075 FIRE: 27 16:35:52 -570.477624* 0.0076 FIRE: 28 16:35:52 -570.477666* 0.0078 FIRE: 29 16:35:52 -570.477694* 0.0069 FIRE: 30 16:35:52 -570.477710* 0.0051 FIRE: 31 16:35:52 -570.477714* 0.0042 FIRE: 32 16:35:52 -570.477716* 0.0041 FIRE: 33 16:35:52 -570.477720* 0.0040 FIRE: 34 16:35:52 -570.477726* 0.0038 FIRE: 35 16:35:52 -570.477733* 0.0035 FIRE: 36 16:35:52 -570.477741* 0.0032 FIRE: 37 16:35:52 -570.477749* 0.0028 FIRE: 38 16:35:52 -570.477756* 0.0024 FIRE: 39 16:35:52 -570.477763* 0.0019 FIRE: 40 16:35:52 -570.477769* 0.0014 FIRE: 41 16:35:52 -570.477773* 0.0010 FIRE: 42 16:35:52 -570.477774* 0.0016 FIRE: 43 16:35:52 -570.477774* 0.0016 FIRE: 44 16:35:53 -570.477774* 0.0016 FIRE: 45 16:35:53 -570.477775* 0.0016 FIRE: 46 16:35:53 -570.477775* 0.0015 FIRE: 47 16:35:53 -570.477776* 0.0015 FIRE: 48 16:35:53 -570.477776* 0.0014 FIRE: 49 16:35:53 -570.477777* 0.0014 FIRE: 50 16:35:53 -570.477777* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.593120 Iterations: 212 Function evaluations: 440 Current VFE: 0.5931204434424444 Energy of Supercell: -572.3985448559465 Unrelaxed Cell Volume: 6958.760248845692 Current Relaxed Cell Volume: 6954.986051406209 Current Relaxation Volume: 3.774197439483032 Current Cell: [[ 1.70057540e+01 0.00000000e+00 0.00000000e+00] [-8.50287723e+00 1.47274149e+01 0.00000000e+00] [-4.29296155e-05 1.03961245e-04 2.77698702e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:01 -570.480428* 0.0055 FIRE: 1 16:36:01 -570.480431* 0.0049 FIRE: 2 16:36:01 -570.480437* 0.0038 FIRE: 3 16:36:01 -570.480443* 0.0023 FIRE: 4 16:36:01 -570.480447* 0.0013 FIRE: 5 16:36:01 -570.480450* 0.0014 FIRE: 6 16:36:02 -570.480452* 0.0021 FIRE: 7 16:36:02 -570.480454* 0.0022 FIRE: 8 16:36:02 -570.480456* 0.0019 FIRE: 9 16:36:02 -570.480458* 0.0013 FIRE: 10 16:36:02 -570.480459* 0.0015 FIRE: 11 16:36:02 -570.480460* 0.0011 FIRE: 12 16:36:02 -570.480460* 0.0011 FIRE: 13 16:36:02 -570.480461* 0.0009 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.593087 Iterations: 259 Function evaluations: 507 Current VFE: 0.5930871658626984 Energy of Supercell: -572.3985448559465 Unrelaxed Cell Volume: 6958.760248845692 Current Relaxed Cell Volume: 6954.960875959438 Current Relaxation Volume: 3.7993728862538774 Current Cell: [[ 1.70057410e+01 0.00000000e+00 0.00000000e+00] [-8.50287031e+00 1.47274036e+01 0.00000000e+00] [-5.94088781e-05 1.00175181e-05 2.77698120e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:20 -570.480461* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.593087 Iterations: 207 Function evaluations: 425 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:33 -570.480461* 0.0009 FIRE: 1 16:36:33 -570.480461* 0.0009 FIRE: 2 16:36:33 -570.480462* 0.0007 FIRE: 3 16:36:33 -570.480463* 0.0005 FIRE: 4 16:36:33 -570.480463* 0.0005 FIRE: 5 16:36:33 -570.480463* 0.0006 FIRE: 6 16:36:33 -570.480463* 0.0005 FIRE: 7 16:36:33 -570.480463* 0.0005 FIRE: 8 16:36:33 -570.480463* 0.0005 FIRE: 9 16:36:33 -570.480463* 0.0004 FIRE: 10 16:36:33 -570.480463* 0.0003 FIRE: 11 16:36:33 -570.480463* 0.0002 FIRE: 12 16:36:33 -570.480463* 0.0002 FIRE: 13 16:36:33 -570.480463* 0.0001 FIRE: 14 16:36:34 -570.480463* 0.0001 FIRE: 15 16:36:34 -570.480463* 0.0001 FIRE: 16 16:36:34 -570.480463* 0.0001 FIRE: 17 16:36:34 -570.480463* 0.0001 FIRE: 18 16:36:34 -570.480463* 0.0001 FIRE: 19 16:36:34 -570.480463* 0.0001 FIRE: 20 16:36:34 -570.480463* 0.0001 Optimization terminated successfully. Current function value: 0.593085 Iterations: 309 Function evaluations: 617 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.5930848523235 Vacancy Formation Energy (unrelaxed): 0.6804692527542784 Unrelaxed Cell Volume: 6958.760248845692 Relaxed Cell Volume: 6954.960875959438 Relaxation Volume: 3.7993728862538774 Relaxed Cell Vector: [17.005743638928763, -8.502871914506299, 14.727405779203448, -3.418417791770788e-06, 1.756252688359411e-05, 27.76981521095152] Unrelaxed Cell Vector: [17.00874585807324, -8.50437292903662, 14.730005999604774, 0.0, 0.0, 27.775165677970847] Relaxed Cell: [[ 1.70057436e+01 0.00000000e+00 0.00000000e+00] [-8.50287191e+00 1.47274058e+01 0.00000000e+00] [-3.41841779e-06 1.75625269e-05 2.77698152e+01]] Unrelaxed Cell: [[17.00874586 0. 0. ] [-8.50437293 14.730006 0. ] [ 0. 0. 27.77516568]] Supercell Size: 7 Unrelaxed Cell: [[19.84353683 0. 0. ] [-9.92176842 17.185007 0. ] [ 0. 0. 32.40435996]] Unrelaxed Cell Vector: [19.843536834418778, -9.921768417209389, 17.185006999538903, 0.0, 0.0, 32.40435995763265] Unrelaxed Cell Energy: -908.9476892852435 Energy of Unrelaxed Cell With Vacancy: -908.9476892852435 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:52 -906.942223* 0.3352 FIRE: 1 16:36:52 -906.955400* 0.2972 FIRE: 2 16:36:52 -906.976457* 0.2268 FIRE: 3 16:36:52 -906.997402* 0.1367 FIRE: 4 16:36:52 -907.011570* 0.0851 FIRE: 5 16:36:52 -907.017177* 0.0849 FIRE: 6 16:36:52 -907.017322* 0.1246 FIRE: 7 16:36:52 -907.018023* 0.1191 FIRE: 8 16:36:52 -907.019322* 0.1084 FIRE: 9 16:36:52 -907.021025* 0.0930 FIRE: 10 16:36:52 -907.022887* 0.0738 FIRE: 11 16:36:52 -907.024647* 0.0517 FIRE: 12 16:36:52 -907.026077* 0.0296 FIRE: 13 16:36:53 -907.027023* 0.0199 FIRE: 14 16:36:53 -907.027468* 0.0190 FIRE: 15 16:36:53 -907.027412* 0.0380 FIRE: 16 16:36:53 -907.027436* 0.0374 FIRE: 17 16:36:53 -907.027485* 0.0362 FIRE: 18 16:36:53 -907.027554* 0.0345 FIRE: 19 16:36:53 -907.027640* 0.0322 FIRE: 20 16:36:53 -907.027739* 0.0298 FIRE: 21 16:36:53 -907.027845* 0.0270 FIRE: 22 16:36:53 -907.027953* 0.0239 FIRE: 23 16:36:53 -907.028068* 0.0202 FIRE: 24 16:36:53 -907.028185* 0.0157 FIRE: 25 16:36:53 -907.028294* 0.0107 FIRE: 26 16:36:53 -907.028388* 0.0069 FIRE: 27 16:36:53 -907.028464* 0.0081 FIRE: 28 16:36:53 -907.028528* 0.0112 FIRE: 29 16:36:53 -907.028592* 0.0136 FIRE: 30 16:36:53 -907.028673* 0.0144 FIRE: 31 16:36:53 -907.028777* 0.0131 FIRE: 32 16:36:53 -907.028895* 0.0098 FIRE: 33 16:36:53 -907.028998* 0.0057 FIRE: 34 16:36:53 -907.029052* 0.0051 FIRE: 35 16:36:53 -907.029050* 0.0065 FIRE: 36 16:36:53 -907.029056* 0.0061 FIRE: 37 16:36:53 -907.029065* 0.0055 FIRE: 38 16:36:53 -907.029077* 0.0048 FIRE: 39 16:36:54 -907.029089* 0.0040 FIRE: 40 16:36:54 -907.029100* 0.0031 FIRE: 41 16:36:54 -907.029108* 0.0021 FIRE: 42 16:36:54 -907.029113* 0.0021 FIRE: 43 16:36:54 -907.029116* 0.0031 FIRE: 44 16:36:54 -907.029118* 0.0038 FIRE: 45 16:36:54 -907.029122* 0.0040 FIRE: 46 16:36:54 -907.029127* 0.0036 FIRE: 47 16:36:54 -907.029134* 0.0024 FIRE: 48 16:36:54 -907.029139* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.591854 Iterations: 261 Function evaluations: 508 Current VFE: 0.591853577514371 Energy of Supercell: -908.9476892852435 Unrelaxed Cell Volume: 11050.253543305893 Current Relaxed Cell Volume: 11046.448290792823 Current Relaxation Volume: 3.8052525130697177 Current Cell: [[ 1.98412920e+01 0.00000000e+00 0.00000000e+00] [-9.92064648e+00 1.71830633e+01 0.00000000e+00] [ 4.83282777e-05 5.10647985e-05 3.24005309e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:13 -907.030839* 0.0022 FIRE: 1 16:37:13 -907.030840* 0.0020 FIRE: 2 16:37:13 -907.030842* 0.0016 FIRE: 3 16:37:13 -907.030845* 0.0012 FIRE: 4 16:37:13 -907.030847* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.591846 Iterations: 234 Function evaluations: 462 Current VFE: 0.5918460591637995 Energy of Supercell: -908.9476892852435 Unrelaxed Cell Volume: 11050.253543305893 Current Relaxed Cell Volume: 11046.44145132855 Current Relaxation Volume: 3.8120919773427886 Current Cell: [[ 1.98412882e+01 0.00000000e+00 0.00000000e+00] [-9.92064475e+00 1.71830599e+01 0.00000000e+00] [ 5.84592770e-05 1.83987312e-05 3.24005233e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:29 -907.030847* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.591846 Iterations: 235 Function evaluations: 455 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:43 -907.030847* 0.0008 FIRE: 1 16:37:43 -907.030847* 0.0007 FIRE: 2 16:37:43 -907.030848* 0.0007 FIRE: 3 16:37:43 -907.030848* 0.0007 FIRE: 4 16:37:43 -907.030849* 0.0006 FIRE: 5 16:37:43 -907.030850* 0.0005 FIRE: 6 16:37:43 -907.030851* 0.0003 FIRE: 7 16:37:43 -907.030852* 0.0002 FIRE: 8 16:37:43 -907.030853* 0.0003 FIRE: 9 16:37:43 -907.030853* 0.0004 FIRE: 10 16:37:43 -907.030854* 0.0004 FIRE: 11 16:37:43 -907.030854* 0.0003 FIRE: 12 16:37:43 -907.030855* 0.0003 FIRE: 13 16:37:43 -907.030855* 0.0002 FIRE: 14 16:37:43 -907.030855* 0.0001 FIRE: 15 16:37:43 -907.030855* 0.0001 FIRE: 16 16:37:43 -907.030855* 0.0001 FIRE: 17 16:37:43 -907.030855* 0.0001 FIRE: 18 16:37:43 -907.030855* 0.0001 FIRE: 19 16:37:43 -907.030855* 0.0001 FIRE: 20 16:37:43 -907.030855* 0.0001 Optimization terminated successfully. Current function value: 0.591838 Iterations: 305 Function evaluations: 625 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.5918375841498573 Vacancy Formation Energy (unrelaxed): 0.6804692527557563 Unrelaxed Cell Volume: 11050.253543305893 Relaxed Cell Volume: 11046.44145132855 Relaxation Volume: 3.8120919773427886 Relaxed Cell Vector: [19.84128742966321, -9.920644602792294, 17.183059706487903, 2.3004021492595124e-06, 2.1356954294566373e-05, 32.40050763532696] Unrelaxed Cell Vector: [19.843536834418778, -9.921768417209389, 17.185006999538903, 0.0, 0.0, 32.40435995763265] Relaxed Cell: [[ 1.98412874e+01 0.00000000e+00 0.00000000e+00] [-9.92064460e+00 1.71830597e+01 0.00000000e+00] [ 2.30040215e-06 2.13569543e-05 3.24005076e+01]] Unrelaxed Cell: [[19.84353683 0. 0. ] [-9.92176842 17.185007 0. ] [ 0. 0. 32.40435996]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.6804692527545058, 0.6804692527542784, 0.6804692527557563] Formation Energy By Size: [0.5954855292143293, 0.5930848523235, 0.5918375841498573] Relaxation Volume By Size: [3.7555535270585096, 3.7993728862538774, 3.8120919773427886] [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: [0.68046925 0.68046925] Fitting Results: (array([6.80469253e-01, 6.74553130e-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: [0.59548553 0.59308485] Fitting Results: (array([0.58978722, 0.71228875]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.75555353 3.79937289] Fitting Results: (array([ 3.85956431, -13.00134833]), 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: [0.68046925 0.68046925] Fitting Results: (array([ 6.80469253e-01, -8.62178992e-10]), 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: [0.59308485 0.59183758] Fitting Results: (array([0.58971625, 0.72761893]), 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: [3.79937289 3.81209198] Fitting Results: (array([ 3.83372445, -7.41993717]), 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: [0.68046925 0.68046925 0.68046925] Fitting Results: (array([ 6.80469253e-01, -2.02361669e-10]), array([7.18507243e-25]), 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: [0.59548553 0.59308485 0.59183758] Fitting Results: (array([0.5897554 , 0.71673855]), array([1.9537614e-10]), 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: [3.75555353 3.79937289 3.81209198] Fitting Results: (array([ 3.84798036, -11.38126564]), array([2.58979135e-05]), 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: [0.68046925 0.68046925 0.68046925] Fitting Results: (array([ 6.80469253e-01, -5.84823832e-09, 2.40684505e-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: [0.59548553 0.59308485 0.59183758] Fitting Results: (array([ 0.58964184, 0.80983895, -0.39688832]), 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: [3.75555353 3.79937289 3.81209198] Fitting Results: (array([ 3.80663426, 22.51471462, -144.49903407]), 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: [0.68046925 0.68046925 0.68046925] Fitting Results: (array([ 6.80469253e-01, -3.13668389e-09, 5.64226189e-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: [0.59548553 0.59308485 0.59183758] Fitting Results: (array([ 0.58966226, 0.76512547, -0.93040798]), 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: [3.75555353 3.79937289 3.81209198] Fitting Results: (array([ 3.81406772, 6.23543664, -338.74278421]), 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: [0.68046925 0.68046925 0.68046925] Fitting Results: (array([ 6.80469253e-01, -2.24173373e-09, 1.82841529e-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: [0.59548553 0.59308485 0.59183758] Fitting Results: (array([ 0.58967555, 0.75036776, -3.01505356]), 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: [3.75555353 3.79937289 3.81209198] Fitting Results: (array([ 3.81890801e+00, 8.62451230e-01, -1.09772020e+03]), 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: [[0.6804692527539661, 0.68046925275827], [0.6804692527558955], [0.6804692527627821], [0.680469252761544], [0.680469252760738]] Formation Energy Fits By Size: [[0.5897872192317015, 0.5897162461537406], [0.5897554021731891], [0.5896418388945884], [0.5896622560107115], [0.5896755505815158]] Relaxation Volume Fits By Size: [[3.859564313720043, 3.833724447226291], [3.847980364315447], [3.806634264611876], [3.814067724875536], [3.818908010016574]] [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" 0.68046925275827 "source-unit" "eV" "source-std-uncert-value" 8.475013942189726e-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" 2.83479097634554 "source-unit" "angstrom" } "host-b" { "source-value" 2.8347909763455394 "source-unit" "angstrom" } "host-c" { "source-value" 4.6291942796618075 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.3249966316115238 "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" 2.83479097634554 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8347909763455394 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.6291942796618075 "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" [ "Zn" ] } } { "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" 0.5897162461537406 "source-unit" "eV" "source-std-uncert-value" 7.488835741196812e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.83479097634554 "source-unit" "angstrom" } "host-b" { "source-value" 2.8347909763455394 "source-unit" "angstrom" } "host-c" { "source-value" 4.6291942796618075 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.3249966316115238 "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" 2.83479097634554 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8347909763455394 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.6291942796618075 "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" [ "Zn" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.833724447226291 "source-unit" "angstrom^3" "source-std-uncert-value" 0.027729637553272356 } "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" 2.83479097634554 "source-unit" "angstrom" } "host-b" { "source-value" 2.8347909763455394 "source-unit" "angstrom" } "host-c" { "source-value" 4.6291942796618075 "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" [ "Zn" ] } } ]