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: He hcp Sim_LAMMPS_Hybrid_DuanXieGuo_2019__SM_016305073020_000 [2.92777273984476, 4.7796995764919155] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.6388637 0. 0. ] [-7.31943185 12.67762785 0. ] [ 0. 0. 23.89849788]] Unrelaxed Cell Vector: [14.638863699223801, -7.319431849611901, 12.677627846065654, 0.0, 0.0, 23.898497882459576] Unrelaxed Cell Energy: -1965.4267436707926 Energy of Unrelaxed Cell With Vacancy: -1965.4267436707926 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:54 -1954.697061* 0.1372 FIRE: 1 13:48:54 -1954.700447* 0.1336 FIRE: 2 13:48:54 -1954.706854* 0.1266 FIRE: 3 13:48:54 -1954.715611* 0.1167 FIRE: 4 13:48:54 -1954.725847* 0.1045 FIRE: 5 13:48:54 -1954.736618* 0.0908 FIRE: 6 13:48:54 -1954.747029* 0.0766 FIRE: 7 13:48:54 -1954.756326* 0.0621 FIRE: 8 13:48:54 -1954.764614* 0.0459 FIRE: 9 13:48:54 -1954.770739* 0.0281 FIRE: 10 13:48:54 -1954.773571* 0.0218 FIRE: 11 13:48:54 -1954.772776* 0.0417 FIRE: 12 13:48:54 -1954.772955* 0.0409 FIRE: 13 13:48:54 -1954.773297* 0.0392 FIRE: 14 13:48:54 -1954.773775* 0.0368 FIRE: 15 13:48:54 -1954.774354* 0.0338 FIRE: 16 13:48:54 -1954.774992* 0.0304 FIRE: 17 13:48:54 -1954.775646* 0.0268 FIRE: 18 13:48:54 -1954.776280* 0.0230 FIRE: 19 13:48:54 -1954.776917* 0.0187 FIRE: 20 13:48:54 -1954.777507* 0.0139 FIRE: 21 13:48:54 -1954.777990* 0.0084 FIRE: 22 13:48:54 -1954.778303* 0.0074 FIRE: 23 13:48:54 -1954.778417* 0.0117 FIRE: 24 13:48:54 -1954.778426* 0.0115 FIRE: 25 13:48:54 -1954.778444* 0.0113 FIRE: 26 13:48:54 -1954.778469* 0.0109 FIRE: 27 13:48:54 -1954.778501* 0.0103 FIRE: 28 13:48:54 -1954.778538* 0.0097 FIRE: 29 13:48:54 -1954.778579* 0.0090 FIRE: 30 13:48:54 -1954.778623* 0.0081 FIRE: 31 13:48:54 -1954.778672* 0.0072 FIRE: 32 13:48:54 -1954.778725* 0.0060 FIRE: 33 13:48:54 -1954.778780* 0.0047 FIRE: 34 13:48:54 -1954.778835* 0.0042 FIRE: 35 13:48:54 -1954.778887* 0.0039 FIRE: 36 13:48:54 -1954.778936* 0.0034 FIRE: 37 13:48:54 -1954.778983* 0.0032 FIRE: 38 13:48:54 -1954.779032* 0.0034 FIRE: 39 13:48:54 -1954.779084* 0.0031 FIRE: 40 13:48:54 -1954.779137* 0.0025 FIRE: 41 13:48:54 -1954.779183* 0.0018 FIRE: 42 13:48:54 -1954.779207* 0.0018 FIRE: 43 13:48:54 -1954.779202* 0.0014 FIRE: 44 13:48:54 -1954.779204* 0.0014 FIRE: 45 13:48:54 -1954.779206* 0.0013 FIRE: 46 13:48:54 -1954.779210* 0.0011 FIRE: 47 13:48:54 -1954.779213* 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.777911 Iterations: 201 Function evaluations: 429 Current VFE: 2.7779106635359767 Energy of Supercell: -1965.4267436707926 Unrelaxed Cell Volume: 4435.228206941047 Current Relaxed Cell Volume: 4425.600418399296 Current Relaxation Volume: 9.627788541750306 Current Cell: [[ 1.46284368e+01 0.00000000e+00 0.00000000e+00] [-7.31421943e+00 1.26685974e+01 0.00000000e+00] [ 1.49675684e-04 1.64528834e-04 2.38806281e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:58 -1954.787126* 0.0059 FIRE: 1 13:48:59 -1954.787131* 0.0056 FIRE: 2 13:48:59 -1954.787139* 0.0051 FIRE: 3 13:48:59 -1954.787150* 0.0044 FIRE: 4 13:48:59 -1954.787161* 0.0035 FIRE: 5 13:48:59 -1954.787172* 0.0026 FIRE: 6 13:48:59 -1954.787180* 0.0017 FIRE: 7 13:48:59 -1954.787185* 0.0014 FIRE: 8 13:48:59 -1954.787188* 0.0015 FIRE: 9 13:48:59 -1954.787189* 0.0015 FIRE: 10 13:48:59 -1954.787189* 0.0015 FIRE: 11 13:48:59 -1954.787189* 0.0014 FIRE: 12 13:48:59 -1954.787190* 0.0013 FIRE: 13 13:48:59 -1954.787190* 0.0012 FIRE: 14 13:48:59 -1954.787191* 0.0011 FIRE: 15 13:48:59 -1954.787192* 0.0009 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.777844 Iterations: 172 Function evaluations: 376 Current VFE: 2.7778443190502458 Energy of Supercell: -1965.4267436707926 Unrelaxed Cell Volume: 4435.228206941047 Current Relaxed Cell Volume: 4425.52626746919 Current Relaxation Volume: 9.701939471856349 Current Cell: [[ 1.46283627e+01 0.00000000e+00 0.00000000e+00] [-7.31418590e+00 1.26685317e+01 0.00000000e+00] [ 1.53552585e-04 1.69562660e-04 2.38804729e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:04 -1954.787192* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Current VFE: 0.8223980713298715 Energy of Supercell: -1965.4267436707926 Unrelaxed Cell Volume: 4435.228206941047 Current Relaxed Cell Volume: 4416.127132147552 Current Relaxation Volume: 19.101074793494263 Current Cell: [[14.34680377 0. 0. ] [-6.9256508 12.85618479 0. ] [ 4.77858349 -0.30714752 23.94276501]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:27 -1956.742639* 1.0823 FIRE: 1 13:49:27 -1958.337648* 1.0345 FIRE: 2 13:49:27 -1960.766580* 0.9693 FIRE: 3 13:49:27 -1963.089587* 0.9265 FIRE: 4 13:49:27 -1965.299108* 0.8782 FIRE: 5 13:49:27 -1967.386194* 0.8246 FIRE: 6 13:49:27 -1969.340663* 0.7662 FIRE: 7 13:49:27 -1971.151419* 0.7031 FIRE: 8 13:49:27 -1972.807084* 0.6356 FIRE: 9 13:49:27 -1974.295779* 0.5640 FIRE: 10 13:49:27 -1975.605525* 0.4884 FIRE: 11 13:49:28 -1976.724678* 0.4091 FIRE: 12 13:49:28 -1977.642419* 0.3705 FIRE: 13 13:49:28 -1978.349353* 0.3361 FIRE: 14 13:49:28 -1978.838299* 0.3253 FIRE: 15 13:49:28 -1979.105652* 0.2975 FIRE: 16 13:49:28 -1979.154706* 0.2382 FIRE: 17 13:49:28 -1979.163556* 0.2259 FIRE: 18 13:49:28 -1979.176787* 0.2012 FIRE: 19 13:49:28 -1979.189208* 0.1644 FIRE: 20 13:49:28 -1979.198715* 0.1172 FIRE: 21 13:49:28 -1979.205830* 0.0750 FIRE: 22 13:49:28 -1979.210331* 0.0684 FIRE: 23 13:49:28 -1979.211243* 0.0653 FIRE: 24 13:49:28 -1979.211531* 0.0632 FIRE: 25 13:49:28 -1979.212079* 0.0591 FIRE: 26 13:49:28 -1979.212836* 0.0533 FIRE: 27 13:49:28 -1979.213733* 0.0460 FIRE: 28 13:49:28 -1979.214695* 0.0376 FIRE: 29 13:49:28 -1979.215647* 0.0313 FIRE: 30 13:49:28 -1979.216526* 0.0302 FIRE: 31 13:49:28 -1979.217357* 0.0290 FIRE: 32 13:49:28 -1979.218066* 0.0296 FIRE: 33 13:49:28 -1979.218594* 0.0354 FIRE: 34 13:49:28 -1979.218931* 0.0376 FIRE: 35 13:49:28 -1979.219142* 0.0354 FIRE: 36 13:49:28 -1979.219362* 0.0287 FIRE: 37 13:49:28 -1979.219732* 0.0246 FIRE: 38 13:49:28 -1979.220319* 0.0216 FIRE: 39 13:49:28 -1979.221044* 0.0166 FIRE: 40 13:49:28 -1979.221696* 0.0170 FIRE: 41 13:49:28 -1979.222048* 0.0205 FIRE: 42 13:49:28 -1979.222059* 0.0177 FIRE: 43 13:49:28 -1979.222123* 0.0173 FIRE: 44 13:49:28 -1979.222239* 0.0164 FIRE: 45 13:49:28 -1979.222386* 0.0150 FIRE: 46 13:49:28 -1979.222541* 0.0132 FIRE: 47 13:49:28 -1979.222683* 0.0109 FIRE: 48 13:49:29 -1979.222801* 0.0083 FIRE: 49 13:49:29 -1979.222893* 0.0058 FIRE: 50 13:49:29 -1979.222972* 0.0060 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -30.981978 Iterations: 426 Function evaluations: 743 Current VFE: -30.981977769122977 Energy of Supercell: -1965.4267436707926 Unrelaxed Cell Volume: 4435.228206941047 Current Relaxed Cell Volume: 4444.678461946959 Current Relaxation Volume: -9.450255005912368 Current Cell: [[14.05750706 0. 0. ] [-7.02661458 13.26484908 0. ] [ 6.92701488 -0.04122676 23.83579958]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:42 -1988.547014* 0.3770 FIRE: 1 13:49:42 -1988.622203* 0.3480 FIRE: 2 13:49:42 -1988.752397* 0.2942 FIRE: 3 13:49:42 -1988.903423* 0.2238 FIRE: 4 13:49:42 -1989.037217* 0.1508 FIRE: 5 13:49:42 -1989.122424* 0.1063 FIRE: 6 13:49:42 -1989.143756* 0.1054 FIRE: 7 13:49:42 -1989.144397* 0.1020 FIRE: 8 13:49:42 -1989.145627* 0.0954 FIRE: 9 13:49:42 -1989.147346* 0.0868 FIRE: 10 13:49:42 -1989.149420* 0.0784 FIRE: 11 13:49:42 -1989.151695* 0.0694 FIRE: 12 13:49:42 -1989.154016* 0.0611 FIRE: 13 13:49:42 -1989.156242* 0.0550 FIRE: 14 13:49:42 -1989.158461* 0.0525 FIRE: 15 13:49:42 -1989.160509* 0.0548 FIRE: 16 13:49:42 -1989.162232* 0.0601 FIRE: 17 13:49:42 -1989.163527* 0.0642 FIRE: 18 13:49:42 -1989.164371* 0.0624 FIRE: 19 13:49:42 -1989.164815* 0.0522 FIRE: 20 13:49:42 -1989.164979* 0.0373 FIRE: 21 13:49:42 -1989.165059* 0.0366 FIRE: 22 13:49:42 -1989.165213* 0.0351 FIRE: 23 13:49:42 -1989.165430* 0.0330 FIRE: 24 13:49:42 -1989.165698* 0.0303 FIRE: 25 13:49:42 -1989.165997* 0.0271 FIRE: 26 13:49:42 -1989.166311* 0.0234 FIRE: 27 13:49:42 -1989.166620* 0.0194 FIRE: 28 13:49:42 -1989.166939* 0.0149 FIRE: 29 13:49:42 -1989.167242* 0.0113 FIRE: 30 13:49:42 -1989.167501* 0.0096 FIRE: 31 13:49:42 -1989.167691* 0.0097 FIRE: 32 13:49:42 -1989.167804* 0.0100 FIRE: 33 13:49:42 -1989.167861* 0.0109 FIRE: 34 13:49:42 -1989.167908* 0.0107 FIRE: 35 13:49:42 -1989.167997* 0.0096 FIRE: 36 13:49:42 -1989.168162* 0.0082 FIRE: 37 13:49:42 -1989.168389* 0.0065 FIRE: 38 13:49:42 -1989.168613* 0.0067 FIRE: 39 13:49:42 -1989.168743* 0.0074 FIRE: 40 13:49:42 -1989.168736* 0.0063 FIRE: 41 13:49:43 -1989.168753* 0.0059 FIRE: 42 13:49:43 -1989.168783* 0.0053 FIRE: 43 13:49:43 -1989.168822* 0.0044 FIRE: 44 13:49:43 -1989.168864* 0.0034 FIRE: 45 13:49:43 -1989.168903* 0.0028 FIRE: 46 13:49:43 -1989.168935* 0.0027 FIRE: 47 13:49:43 -1989.168959* 0.0029 FIRE: 48 13:49:43 -1989.168977* 0.0031 FIRE: 49 13:49:43 -1989.168993* 0.0031 FIRE: 50 13:49:43 -1989.169012* 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -31.621697 Iterations: 396 Function evaluations: 700 Current VFE: -31.621696581488777 Energy of Supercell: -1965.4267436707926 Unrelaxed Cell Volume: 4435.228206941047 Current Relaxed Cell Volume: 4445.441094950677 Current Relaxation Volume: -10.21288800963066 Current Cell: [[ 1.40579390e+01 0.00000000e+00 0.00000000e+00] [-7.02897423e+00 1.32729062e+01 0.00000000e+00] [ 7.02683618e+00 -9.89803118e-04 2.38246856e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:54 -1989.186733* 0.0141 FIRE: 1 13:49:54 -1989.186766* 0.0131 FIRE: 2 13:49:54 -1989.186823* 0.0111 FIRE: 3 13:49:54 -1989.186890* 0.0085 FIRE: 4 13:49:54 -1989.186952* 0.0057 FIRE: 5 13:49:54 -1989.186995* 0.0039 FIRE: 6 13:49:54 -1989.187016* 0.0038 FIRE: 7 13:49:54 -1989.187020* 0.0039 FIRE: 8 13:49:54 -1989.187021* 0.0038 FIRE: 9 13:49:54 -1989.187024* 0.0036 FIRE: 10 13:49:54 -1989.187027* 0.0033 FIRE: 11 13:49:54 -1989.187030* 0.0030 FIRE: 12 13:49:54 -1989.187035* 0.0026 FIRE: 13 13:49:54 -1989.187039* 0.0021 FIRE: 14 13:49:54 -1989.187044* 0.0018 FIRE: 15 13:49:54 -1989.187049* 0.0015 FIRE: 16 13:49:54 -1989.187055* 0.0014 FIRE: 17 13:49:55 -1989.187061* 0.0018 FIRE: 18 13:49:55 -1989.187067* 0.0021 FIRE: 19 13:49:55 -1989.187073* 0.0023 FIRE: 20 13:49:55 -1989.187080* 0.0022 FIRE: 21 13:49:55 -1989.187089* 0.0018 FIRE: 22 13:49:55 -1989.187099* 0.0012 FIRE: 23 13:49:55 -1989.187112* 0.0012 FIRE: 24 13:49:55 -1989.187127* 0.0010 FIRE: 25 13:49:55 -1989.187142* 0.0010 FIRE: 26 13:49:55 -1989.187156* 0.0009 Relaxation Completed. Steps: 26 Cell Size Relaxation... Optimization terminated successfully. Current function value: -31.622127 Iterations: 338 Function evaluations: 629 Current VFE: -31.622127131707202 Energy of Supercell: -1965.4267436707926 Unrelaxed Cell Volume: 4435.228206941047 Current Relaxed Cell Volume: 4445.439229985157 Current Relaxation Volume: -10.211023044110334 Current Cell: [[ 1.40579366e+01 0.00000000e+00 0.00000000e+00] [-7.02896813e+00 1.32729407e+01 0.00000000e+00] [ 7.02890606e+00 -1.51781875e-05 2.38246179e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:05 -1989.187164* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -31.622127 Iterations: 213 Function evaluations: 418 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:13 -1989.187164* 0.0007 FIRE: 1 13:50:13 -1989.187164* 0.0007 FIRE: 2 13:50:13 -1989.187165* 0.0006 FIRE: 3 13:50:13 -1989.187166* 0.0006 FIRE: 4 13:50:13 -1989.187168* 0.0006 FIRE: 5 13:50:13 -1989.187170* 0.0006 FIRE: 6 13:50:13 -1989.187172* 0.0006 FIRE: 7 13:50:13 -1989.187174* 0.0006 FIRE: 8 13:50:13 -1989.187177* 0.0006 FIRE: 9 13:50:13 -1989.187180* 0.0005 FIRE: 10 13:50:13 -1989.187184* 0.0005 FIRE: 11 13:50:13 -1989.187188* 0.0004 FIRE: 12 13:50:13 -1989.187193* 0.0004 FIRE: 13 13:50:13 -1989.187198* 0.0004 FIRE: 14 13:50:13 -1989.187202* 0.0003 FIRE: 15 13:50:14 -1989.187206* 0.0003 FIRE: 16 13:50:14 -1989.187209* 0.0002 FIRE: 17 13:50:14 -1989.187210* 0.0002 FIRE: 18 13:50:14 -1989.187210* 0.0002 FIRE: 19 13:50:14 -1989.187210* 0.0001 FIRE: 20 13:50:14 -1989.187210* 0.0001 Optimization terminated successfully. Current function value: -31.622174 Iterations: 239 Function evaluations: 524 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -31.62217378696687 Vacancy Formation Energy (unrelaxed): 2.867975375619608 Unrelaxed Cell Volume: 4435.228206941047 Relaxed Cell Volume: 4445.439229985157 Relaxation Volume: -10.211023044110334 Relaxed Cell Vector: [14.057937331380689, -7.028969349512771, 13.272939665896008, 7.02896829641011, -1.5516398725196996e-05, 23.82462117837529] Unrelaxed Cell Vector: [14.638863699223801, -7.319431849611901, 12.677627846065654, 0.0, 0.0, 23.898497882459576] Relaxed Cell: [[ 1.40579373e+01 0.00000000e+00 0.00000000e+00] [-7.02896935e+00 1.32729397e+01 0.00000000e+00] [ 7.02896830e+00 -1.55163987e-05 2.38246212e+01]] Unrelaxed Cell: [[14.6388637 0. 0. ] [-7.31943185 12.67762785 0. ] [ 0. 0. 23.89849788]] Supercell Size: 6 Unrelaxed Cell: [[17.56663644 0. 0. ] [-8.78331822 15.21315342 0. ] [ 0. 0. 28.67819746]] Unrelaxed Cell Vector: [17.56663643906856, -8.78331821953428, 15.213153415278784, 0.0, 0.0, 28.678197458951495] Unrelaxed Cell Energy: -3396.257413062928 Energy of Unrelaxed Cell With Vacancy: -3396.257413062928 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:27 -3385.527731* 0.1372 FIRE: 1 13:50:27 -3385.531118* 0.1336 FIRE: 2 13:50:27 -3385.537537* 0.1267 FIRE: 3 13:50:27 -3385.546340* 0.1169 FIRE: 4 13:50:27 -3385.556696* 0.1049 FIRE: 5 13:50:27 -3385.567728* 0.0917 FIRE: 6 13:50:27 -3385.578631* 0.0781 FIRE: 7 13:50:27 -3385.588755* 0.0644 FIRE: 8 13:50:27 -3385.598460* 0.0491 FIRE: 9 13:50:27 -3385.606810* 0.0311 FIRE: 10 13:50:27 -3385.612680* 0.0225 FIRE: 11 13:50:27 -3385.615117* 0.0287 FIRE: 12 13:50:27 -3385.615275* 0.0279 FIRE: 13 13:50:27 -3385.615577* 0.0263 FIRE: 14 13:50:27 -3385.616001* 0.0240 FIRE: 15 13:50:27 -3385.616513* 0.0212 FIRE: 16 13:50:27 -3385.617076* 0.0181 FIRE: 17 13:50:27 -3385.617653* 0.0150 FIRE: 18 13:50:27 -3385.618210* 0.0120 FIRE: 19 13:50:27 -3385.618771* 0.0092 FIRE: 20 13:50:27 -3385.619296* 0.0077 FIRE: 21 13:50:27 -3385.619742* 0.0071 FIRE: 22 13:50:27 -3385.620080* 0.0088 FIRE: 23 13:50:28 -3385.620309* 0.0127 FIRE: 24 13:50:28 -3385.620468* 0.0151 FIRE: 25 13:50:28 -3385.620622* 0.0153 FIRE: 26 13:50:28 -3385.620822* 0.0130 FIRE: 27 13:50:28 -3385.621059* 0.0085 FIRE: 28 13:50:28 -3385.621264* 0.0078 FIRE: 29 13:50:28 -3385.621359* 0.0066 FIRE: 30 13:50:28 -3385.621381* 0.0064 FIRE: 31 13:50:28 -3385.621422* 0.0060 FIRE: 32 13:50:28 -3385.621476* 0.0054 FIRE: 33 13:50:28 -3385.621534* 0.0046 FIRE: 34 13:50:28 -3385.621592* 0.0041 FIRE: 35 13:50:28 -3385.621644* 0.0036 FIRE: 36 13:50:28 -3385.621690* 0.0031 FIRE: 37 13:50:28 -3385.621733* 0.0026 FIRE: 38 13:50:28 -3385.621771* 0.0028 FIRE: 39 13:50:28 -3385.621802* 0.0028 FIRE: 40 13:50:28 -3385.621826* 0.0027 FIRE: 41 13:50:28 -3385.621844* 0.0022 FIRE: 42 13:50:28 -3385.621851* 0.0019 FIRE: 43 13:50:28 -3385.621853* 0.0018 FIRE: 44 13:50:28 -3385.621856* 0.0017 FIRE: 45 13:50:28 -3385.621861* 0.0016 FIRE: 46 13:50:28 -3385.621867* 0.0014 FIRE: 47 13:50:28 -3385.621874* 0.0012 FIRE: 48 13:50:28 -3385.621880* 0.0010 FIRE: 49 13:50:28 -3385.621887* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.768892 Iterations: 203 Function evaluations: 428 Current VFE: 2.768892214166499 Energy of Supercell: -3396.257413062928 Unrelaxed Cell Volume: 7664.074341594121 Current Relaxed Cell Volume: 7654.105119190282 Current Relaxation Volume: 9.969222403839012 Current Cell: [[ 1.75591387e+01 0.00000000e+00 0.00000000e+00] [-8.77956956e+00 1.52066608e+01 0.00000000e+00] [ 1.62432123e-04 1.21640427e-04 2.86653569e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:39 -3385.626814* 0.0031 FIRE: 1 13:50:39 -3385.626816* 0.0030 FIRE: 2 13:50:39 -3385.626819* 0.0027 FIRE: 3 13:50:39 -3385.626824* 0.0024 FIRE: 4 13:50:39 -3385.626829* 0.0019 FIRE: 5 13:50:39 -3385.626835* 0.0015 FIRE: 6 13:50:39 -3385.626841* 0.0011 FIRE: 7 13:50:39 -3385.626847* 0.0011 FIRE: 8 13:50:39 -3385.626853* 0.0011 FIRE: 9 13:50:39 -3385.626859* 0.0010 FIRE: 10 13:50:39 -3385.626867* 0.0008 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.768839 Iterations: 159 Function evaluations: 365 Current VFE: 2.768839112047317 Energy of Supercell: -3396.257413062928 Unrelaxed Cell Volume: 7664.074341594121 Current Relaxed Cell Volume: 7654.0574013507685 Current Relaxation Volume: 10.01694024335211 Current Cell: [[ 1.75591055e+01 0.00000000e+00 0.00000000e+00] [-8.77955420e+00 1.52066341e+01 0.00000000e+00] [ 1.66536850e-04 1.24409938e-04 2.86652828e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:49 -3385.626867* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Current VFE: -2.743681674520758 Energy of Supercell: -3396.257413062928 Unrelaxed Cell Volume: 7664.074341594121 Current Relaxed Cell Volume: 7598.591859761275 Current Relaxation Volume: 65.48248183284522 Current Cell: [[17.19212523 0. 0. ] [-8.73947967 15.13075658 0. ] [ 6.61458494 -0.31112643 29.21076343]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:20 -3391.109758* 1.0731 FIRE: 1 13:51:20 -3393.560312* 1.0420 FIRE: 2 13:51:20 -3396.624504* 1.0016 FIRE: 3 13:51:20 -3399.614128* 0.9602 FIRE: 4 13:51:21 -3402.516704* 0.9175 FIRE: 5 13:51:21 -3405.320166* 0.8734 FIRE: 6 13:51:21 -3408.012914* 0.8278 FIRE: 7 13:51:21 -3410.583856* 0.7808 FIRE: 8 13:51:21 -3413.022502* 0.7323 FIRE: 9 13:51:21 -3415.318911* 0.6824 FIRE: 10 13:51:21 -3417.463726* 0.6312 FIRE: 11 13:51:21 -3419.448187* 0.5786 FIRE: 12 13:51:21 -3421.264153* 0.5248 FIRE: 13 13:51:21 -3422.904118* 0.4697 FIRE: 14 13:51:21 -3424.361223* 0.4133 FIRE: 15 13:51:21 -3425.629273* 0.3829 FIRE: 16 13:51:21 -3426.702756* 0.3751 FIRE: 17 13:51:21 -3427.576866* 0.3620 FIRE: 18 13:51:21 -3428.247551* 0.3414 FIRE: 19 13:51:21 -3428.711626* 0.3104 FIRE: 20 13:51:21 -3428.967103* 0.2641 FIRE: 21 13:51:21 -3429.014826* 0.1914 FIRE: 22 13:51:21 -3429.026374* 0.1640 FIRE: 23 13:51:21 -3429.041510* 0.1115 FIRE: 24 13:51:21 -3429.050949* 0.0460 FIRE: 25 13:51:21 -3429.051057* 0.0385 FIRE: 26 13:51:21 -3429.051477* 0.0355 FIRE: 27 13:51:21 -3429.052225* 0.0296 FIRE: 28 13:51:21 -3429.053142* 0.0222 FIRE: 29 13:51:21 -3429.054041* 0.0163 FIRE: 30 13:51:21 -3429.054756* 0.0102 FIRE: 31 13:51:21 -3429.055182* 0.0119 FIRE: 32 13:51:21 -3429.055314* 0.0173 FIRE: 33 13:51:21 -3429.055322* 0.0170 FIRE: 34 13:51:21 -3429.055337* 0.0165 FIRE: 35 13:51:22 -3429.055359* 0.0158 FIRE: 36 13:51:22 -3429.055386* 0.0148 FIRE: 37 13:51:22 -3429.055417* 0.0136 FIRE: 38 13:51:22 -3429.055450* 0.0122 FIRE: 39 13:51:22 -3429.055485* 0.0108 FIRE: 40 13:51:22 -3429.055522* 0.0090 FIRE: 41 13:51:22 -3429.055562* 0.0070 FIRE: 42 13:51:22 -3429.055603* 0.0061 FIRE: 43 13:51:22 -3429.055644* 0.0059 FIRE: 44 13:51:22 -3429.055685* 0.0059 FIRE: 45 13:51:22 -3429.055727* 0.0061 FIRE: 46 13:51:22 -3429.055771* 0.0056 FIRE: 47 13:51:22 -3429.055817* 0.0044 FIRE: 48 13:51:22 -3429.055859* 0.0025 FIRE: 49 13:51:22 -3429.055890* 0.0017 FIRE: 50 13:51:22 -3429.055906* 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -56.396176 Iterations: 389 Function evaluations: 703 Current VFE: -56.396175646922075 Energy of Supercell: -3396.257413062928 Unrelaxed Cell Volume: 7664.074341594121 Current Relaxed Cell Volume: 7685.485109855611 Current Relaxation Volume: -21.410768261490375 Current Cell: [[ 1.68739134e+01 0.00000000e+00 0.00000000e+00] [-8.44106147e+00 1.59243559e+01 0.00000000e+00] [ 8.36648035e+00 -5.02849702e-03 2.86018151e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:36 -3444.791882* 0.2912 FIRE: 1 13:51:36 -3444.840317* 0.2654 FIRE: 2 13:51:36 -3444.921914* 0.2190 FIRE: 3 13:51:36 -3445.012234* 0.1621 FIRE: 4 13:51:36 -3445.086734* 0.1096 FIRE: 5 13:51:36 -3445.128415* 0.0934 FIRE: 6 13:51:36 -3445.131828* 0.1034 FIRE: 7 13:51:36 -3445.132325* 0.1006 FIRE: 8 13:51:36 -3445.133257* 0.0949 FIRE: 9 13:51:36 -3445.134507* 0.0867 FIRE: 10 13:51:36 -3445.135926* 0.0762 FIRE: 11 13:51:36 -3445.137361* 0.0638 FIRE: 12 13:51:36 -3445.138677* 0.0500 FIRE: 13 13:51:36 -3445.139786* 0.0359 FIRE: 14 13:51:36 -3445.140735* 0.0301 FIRE: 15 13:51:36 -3445.141483* 0.0290 FIRE: 16 13:51:36 -3445.142038* 0.0370 FIRE: 17 13:51:37 -3445.142417* 0.0428 FIRE: 18 13:51:37 -3445.142599* 0.0421 FIRE: 19 13:51:37 -3445.142631* 0.0412 FIRE: 20 13:51:37 -3445.142694* 0.0396 FIRE: 21 13:51:37 -3445.142782* 0.0372 FIRE: 22 13:51:37 -3445.142889* 0.0342 FIRE: 23 13:51:37 -3445.143009* 0.0307 FIRE: 24 13:51:37 -3445.143134* 0.0267 FIRE: 25 13:51:37 -3445.143257* 0.0227 FIRE: 26 13:51:37 -3445.143384* 0.0190 FIRE: 27 13:51:37 -3445.143506* 0.0156 FIRE: 28 13:51:37 -3445.143617* 0.0129 FIRE: 29 13:51:37 -3445.143711* 0.0134 FIRE: 30 13:51:37 -3445.143793* 0.0156 FIRE: 31 13:51:37 -3445.143869* 0.0190 FIRE: 32 13:51:37 -3445.143948* 0.0200 FIRE: 33 13:51:37 -3445.144032* 0.0178 FIRE: 34 13:51:37 -3445.144120* 0.0125 FIRE: 35 13:51:37 -3445.144205* 0.0059 FIRE: 36 13:51:37 -3445.144283* 0.0101 FIRE: 37 13:51:37 -3445.144349* 0.0117 FIRE: 38 13:51:37 -3445.144391* 0.0118 FIRE: 39 13:51:37 -3445.144397* 0.0111 FIRE: 40 13:51:37 -3445.144408* 0.0097 FIRE: 41 13:51:37 -3445.144422* 0.0078 FIRE: 42 13:51:37 -3445.144435* 0.0055 FIRE: 43 13:51:37 -3445.144446* 0.0036 FIRE: 44 13:51:37 -3445.144455* 0.0033 FIRE: 45 13:51:37 -3445.144461* 0.0035 FIRE: 46 13:51:37 -3445.144466* 0.0045 FIRE: 47 13:51:37 -3445.144472* 0.0053 FIRE: 48 13:51:37 -3445.144480* 0.0053 FIRE: 49 13:51:37 -3445.144490* 0.0042 FIRE: 50 13:51:37 -3445.144500* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -56.757113 Iterations: 419 Function evaluations: 757 Current VFE: -56.75711258204592 Energy of Supercell: -3396.257413062928 Unrelaxed Cell Volume: 7664.074341594121 Current Relaxed Cell Volume: 7685.607326936664 Current Relaxation Volume: -21.532985342543725 Current Cell: [[ 1.68723759e+01 0.00000000e+00 0.00000000e+00] [-8.43620020e+00 1.59303012e+01 0.00000000e+00] [ 8.43425742e+00 -1.33509865e-04 2.85942006e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:47 -3445.152819* 0.0054 FIRE: 1 13:51:47 -3445.152847* 0.0051 FIRE: 2 13:51:47 -3445.152897* 0.0045 FIRE: 3 13:51:47 -3445.152954* 0.0037 FIRE: 4 13:51:47 -3445.153004* 0.0028 FIRE: 5 13:51:47 -3445.153034* 0.0019 FIRE: 6 13:51:47 -3445.153040* 0.0016 FIRE: 7 13:51:47 -3445.153040* 0.0015 FIRE: 8 13:51:47 -3445.153041* 0.0015 FIRE: 9 13:51:47 -3445.153042* 0.0014 FIRE: 10 13:51:47 -3445.153043* 0.0013 FIRE: 11 13:51:47 -3445.153044* 0.0012 FIRE: 12 13:51:47 -3445.153045* 0.0012 FIRE: 13 13:51:47 -3445.153047* 0.0012 FIRE: 14 13:51:47 -3445.153049* 0.0011 FIRE: 15 13:51:47 -3445.153050* 0.0011 FIRE: 16 13:51:47 -3445.153053* 0.0011 FIRE: 17 13:51:47 -3445.153055* 0.0010 FIRE: 18 13:51:47 -3445.153058* 0.0009 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: -56.757356 Iterations: 224 Function evaluations: 452 Current VFE: -56.75735639426284 Energy of Supercell: -3396.257413062928 Unrelaxed Cell Volume: 7664.074341594121 Current Relaxed Cell Volume: 7685.604997984145 Current Relaxation Volume: -21.530656390023978 Current Cell: [[ 1.68723682e+01 0.00000000e+00 0.00000000e+00] [-8.43618724e+00 1.59303178e+01 0.00000000e+00] [ 8.43598271e+00 -1.36412048e-04 2.85941753e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:53 -3445.153062* 0.0011 FIRE: 1 13:51:53 -3445.153063* 0.0010 FIRE: 2 13:51:53 -3445.153064* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -56.757358 Iterations: 292 Function evaluations: 551 Current VFE: -56.75735794276625 Energy of Supercell: -3396.257413062928 Unrelaxed Cell Volume: 7664.074341594121 Current Relaxed Cell Volume: 7685.6047852307465 Current Relaxation Volume: -21.530443636625932 Current Cell: [[ 1.68723677e+01 0.00000000e+00 0.00000000e+00] [-8.43618665e+00 1.59303183e+01 0.00000000e+00] [ 8.43600333e+00 -1.37572446e-05 2.85941745e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:00 -3445.153064* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -56.757358 Iterations: 208 Function evaluations: 418 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:05 -3445.153064* 0.0009 FIRE: 1 13:52:05 -3445.153064* 0.0009 FIRE: 2 13:52:05 -3445.153065* 0.0008 FIRE: 3 13:52:05 -3445.153067* 0.0008 FIRE: 4 13:52:05 -3445.153068* 0.0007 FIRE: 5 13:52:05 -3445.153070* 0.0006 FIRE: 6 13:52:05 -3445.153072* 0.0006 FIRE: 7 13:52:05 -3445.153075* 0.0005 FIRE: 8 13:52:05 -3445.153078* 0.0005 FIRE: 9 13:52:05 -3445.153081* 0.0004 FIRE: 10 13:52:05 -3445.153085* 0.0004 FIRE: 11 13:52:05 -3445.153090* 0.0004 FIRE: 12 13:52:05 -3445.153095* 0.0003 FIRE: 13 13:52:05 -3445.153101* 0.0003 FIRE: 14 13:52:06 -3445.153106* 0.0003 FIRE: 15 13:52:06 -3445.153112* 0.0002 FIRE: 16 13:52:06 -3445.153117* 0.0002 FIRE: 17 13:52:06 -3445.153121* 0.0002 FIRE: 18 13:52:06 -3445.153123* 0.0001 FIRE: 19 13:52:06 -3445.153123* 0.0002 FIRE: 20 13:52:06 -3445.153123* 0.0002 Optimization terminated successfully. Current function value: -56.757417 Iterations: 260 Function evaluations: 554 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -56.75741695303668 Vacancy Formation Energy (unrelaxed): 2.867975375619608 Unrelaxed Cell Volume: 7664.074341594121 Relaxed Cell Volume: 7685.6047852307465 Relaxation Volume: -21.530443636625932 Relaxed Cell Vector: [16.87236676440718, -8.436183352086786, 15.930320260310793, 8.436170021189923, -1.3863679912769555e-05, 28.594172036947402] Unrelaxed Cell Vector: [17.56663643906856, -8.78331821953428, 15.213153415278784, 0.0, 0.0, 28.678197458951495] Relaxed Cell: [[ 1.68723668e+01 0.00000000e+00 0.00000000e+00] [-8.43618335e+00 1.59303203e+01 0.00000000e+00] [ 8.43617002e+00 -1.38636799e-05 2.85941720e+01]] Unrelaxed Cell: [[17.56663644 0. 0. ] [-8.78331822 15.21315342 0. ] [ 0. 0. 28.67819746]] Supercell Size: 7 Unrelaxed Cell: [[ 20.49440918 0. 0. ] [-10.24720459 17.74867898 0. ] [ 0. 0. 33.45789704]] Unrelaxed Cell Vector: [20.494409178913322, -10.247204589456661, 17.748678984491914, 0.0, 0.0, 33.45789703544341] Unrelaxed Cell Energy: -5393.130984632162 Energy of Unrelaxed Cell With Vacancy: -5393.130984632162 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:13 -5382.401302* 0.1372 FIRE: 1 13:52:13 -5382.404689* 0.1336 FIRE: 2 13:52:13 -5382.411109* 0.1267 FIRE: 3 13:52:13 -5382.419914* 0.1169 FIRE: 4 13:52:13 -5382.430281* 0.1049 FIRE: 5 13:52:13 -5382.441345* 0.0918 FIRE: 6 13:52:14 -5382.452331* 0.0782 FIRE: 7 13:52:14 -5382.462638* 0.0647 FIRE: 8 13:52:14 -5382.472757* 0.0495 FIRE: 9 13:52:14 -5382.481976* 0.0319 FIRE: 10 13:52:14 -5382.489489* 0.0277 FIRE: 11 13:52:14 -5382.494582* 0.0254 FIRE: 12 13:52:14 -5382.496991* 0.0425 FIRE: 13 13:52:14 -5382.497267* 0.0408 FIRE: 14 13:52:14 -5382.497789* 0.0374 FIRE: 15 13:52:14 -5382.498507* 0.0327 FIRE: 16 13:52:14 -5382.499353* 0.0272 FIRE: 17 13:52:14 -5382.500254* 0.0233 FIRE: 18 13:52:14 -5382.501145* 0.0194 FIRE: 19 13:52:14 -5382.501971* 0.0149 FIRE: 20 13:52:14 -5382.502764* 0.0102 FIRE: 21 13:52:14 -5382.503459* 0.0101 FIRE: 22 13:52:14 -5382.503992* 0.0115 FIRE: 23 13:52:14 -5382.504325* 0.0142 FIRE: 24 13:52:14 -5382.504491* 0.0170 FIRE: 25 13:52:14 -5382.504597* 0.0178 FIRE: 26 13:52:14 -5382.504633* 0.0174 FIRE: 27 13:52:14 -5382.504703* 0.0166 FIRE: 28 13:52:14 -5382.504800* 0.0155 FIRE: 29 13:52:14 -5382.504917* 0.0141 FIRE: 30 13:52:14 -5382.505048* 0.0126 FIRE: 31 13:52:14 -5382.505183* 0.0112 FIRE: 32 13:52:14 -5382.505316* 0.0099 FIRE: 33 13:52:14 -5382.505453* 0.0085 FIRE: 34 13:52:14 -5382.505588* 0.0069 FIRE: 35 13:52:14 -5382.505711* 0.0050 FIRE: 36 13:52:14 -5382.505815* 0.0029 FIRE: 37 13:52:14 -5382.505896* 0.0030 FIRE: 38 13:52:14 -5382.505963* 0.0051 FIRE: 39 13:52:14 -5382.506037* 0.0067 FIRE: 40 13:52:14 -5382.506141* 0.0065 FIRE: 41 13:52:14 -5382.506280* 0.0052 FIRE: 42 13:52:15 -5382.506439* 0.0042 FIRE: 43 13:52:15 -5382.506595* 0.0029 FIRE: 44 13:52:15 -5382.506728* 0.0026 FIRE: 45 13:52:15 -5382.506820* 0.0040 FIRE: 46 13:52:15 -5382.506891* 0.0031 FIRE: 47 13:52:15 -5382.506974* 0.0032 FIRE: 48 13:52:15 -5382.507102* 0.0021 FIRE: 49 13:52:15 -5382.507245* 0.0032 FIRE: 50 13:52:15 -5382.507348* 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.758498 Iterations: 196 Function evaluations: 425 Current VFE: 2.7584982008738734 Energy of Supercell: -5393.130984632162 Unrelaxed Cell Volume: 12170.26619984622 Current Relaxed Cell Volume: 12159.792680373854 Current Relaxation Volume: 10.473519472367116 Current Cell: [[ 2.04886571e+01 0.00000000e+00 0.00000000e+00] [-1.02443297e+01 1.77436975e+01 0.00000000e+00] [ 1.32841684e-04 1.12390603e-04 3.34478765e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:22 -5382.510779* 0.0026 FIRE: 1 13:52:22 -5382.510785* 0.0024 FIRE: 2 13:52:22 -5382.510796* 0.0020 FIRE: 3 13:52:22 -5382.510810* 0.0017 FIRE: 4 13:52:22 -5382.510827* 0.0017 FIRE: 5 13:52:22 -5382.510844* 0.0016 FIRE: 6 13:52:22 -5382.510860* 0.0015 FIRE: 7 13:52:22 -5382.510874* 0.0014 FIRE: 8 13:52:22 -5382.510888* 0.0011 FIRE: 9 13:52:22 -5382.510902* 0.0011 FIRE: 10 13:52:22 -5382.510916* 0.0011 FIRE: 11 13:52:22 -5382.510933* 0.0012 FIRE: 12 13:52:22 -5382.510954* 0.0013 FIRE: 13 13:52:22 -5382.510980* 0.0012 FIRE: 14 13:52:22 -5382.511008* 0.0011 FIRE: 15 13:52:22 -5382.511037* 0.0010 FIRE: 16 13:52:22 -5382.511065* 0.0009 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.758213 Iterations: 180 Function evaluations: 394 Current VFE: 2.758212549169002 Energy of Supercell: -5393.130984632162 Unrelaxed Cell Volume: 12170.26619984622 Current Relaxed Cell Volume: 12159.760847880556 Current Relaxation Volume: 10.505351965664886 Current Cell: [[ 2.04886532e+01 0.00000000e+00 0.00000000e+00] [-1.02443488e+01 1.77436945e+01 0.00000000e+00] [ 1.34914511e-04 1.13436180e-04 3.34478011e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:28 -5382.511065* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Current VFE: -3.350364780032578 Energy of Supercell: -5393.130984632162 Unrelaxed Cell Volume: 12170.26619984622 Current Relaxed Cell Volume: 12062.892039901984 Current Relaxation Volume: 107.37415994423645 Current Cell: [[20.11998344 0. 0. ] [-9.97158323 17.57899863 0. ] [ 6.61801898 2.58810934 34.10591377]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:46 -5388.619642* 0.9047 FIRE: 1 13:52:46 -5390.906978* 0.8812 FIRE: 2 13:52:46 -5393.723455* 0.8510 FIRE: 3 13:52:46 -5396.372163* 0.8212 FIRE: 4 13:52:46 -5398.878058* 0.7914 FIRE: 5 13:52:47 -5401.262965* 0.7614 FIRE: 6 13:52:47 -5403.544140* 0.7308 FIRE: 7 13:52:47 -5405.733470* 0.6993 FIRE: 8 13:52:47 -5407.838626* 0.6669 FIRE: 9 13:52:47 -5409.861216* 0.6332 FIRE: 10 13:52:47 -5411.797710* 0.5984 FIRE: 11 13:52:47 -5413.640837* 0.5625 FIRE: 12 13:52:47 -5415.381202* 0.5253 FIRE: 13 13:52:47 -5417.008783* 0.4871 FIRE: 14 13:52:47 -5418.514175* 0.4478 FIRE: 15 13:52:47 -5419.889446* 0.4076 FIRE: 16 13:52:47 -5421.128629* 0.3665 FIRE: 17 13:52:47 -5422.227871* 0.3245 FIRE: 18 13:52:47 -5423.185294* 0.2819 FIRE: 19 13:52:47 -5424.000601* 0.2399 FIRE: 20 13:52:47 -5424.674513* 0.2255 FIRE: 21 13:52:47 -5425.208118* 0.2088 FIRE: 22 13:52:47 -5425.602344* 0.1905 FIRE: 23 13:52:47 -5425.857985* 0.1717 FIRE: 24 13:52:47 -5425.977272* 0.1540 FIRE: 25 13:52:47 -5425.967522* 0.1389 FIRE: 26 13:52:47 -5426.076587* 0.1248 FIRE: 27 13:52:47 -5426.204720* 0.0973 FIRE: 28 13:52:47 -5426.268183* 0.0524 FIRE: 29 13:52:47 -5426.271310* 0.0659 FIRE: 30 13:52:47 -5426.279139* 0.0595 FIRE: 31 13:52:47 -5426.291985* 0.0480 FIRE: 32 13:52:47 -5426.305679* 0.0335 FIRE: 33 13:52:47 -5426.316420* 0.0324 FIRE: 34 13:52:47 -5426.321689* 0.0352 FIRE: 35 13:52:47 -5426.321073* 0.0326 FIRE: 36 13:52:47 -5426.321269* 0.0320 FIRE: 37 13:52:47 -5426.321648* 0.0309 FIRE: 38 13:52:47 -5426.322188* 0.0293 FIRE: 39 13:52:47 -5426.322857* 0.0273 FIRE: 40 13:52:47 -5426.323623* 0.0251 FIRE: 41 13:52:47 -5426.324451* 0.0227 FIRE: 42 13:52:47 -5426.325312* 0.0203 FIRE: 43 13:52:47 -5426.326275* 0.0180 FIRE: 44 13:52:47 -5426.327329* 0.0185 FIRE: 45 13:52:47 -5426.328478* 0.0192 FIRE: 46 13:52:47 -5426.329761* 0.0202 FIRE: 47 13:52:47 -5426.331285* 0.0215 FIRE: 48 13:52:47 -5426.333246* 0.0233 FIRE: 49 13:52:47 -5426.335923* 0.0255 FIRE: 50 13:52:47 -5426.339644* 0.0284 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -84.721825 Iterations: 409 Function evaluations: 724 Current VFE: -84.72182548402725 Energy of Supercell: -5393.130984632162 Unrelaxed Cell Volume: 12170.26619984622 Current Relaxed Cell Volume: 12200.53799695166 Current Relaxation Volume: -30.271797105438964 Current Cell: [[19.67994303 0. 0. ] [-9.8245114 18.5518437 0. ] [ 9.59530746 0.15927091 33.4170469 ]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:59 -5469.991103* 0.8877 FIRE: 1 13:52:59 -5470.725971* 0.8228 FIRE: 2 13:52:59 -5472.028518* 0.7071 FIRE: 3 13:52:59 -5473.357817* 0.5861 FIRE: 4 13:52:59 -5474.458531* 0.4784 FIRE: 5 13:52:59 -5475.333959* 0.3794 FIRE: 6 13:52:59 -5475.988860* 0.2851 FIRE: 7 13:52:59 -5476.430119* 0.2159 FIRE: 8 13:52:59 -5476.669096* 0.1930 FIRE: 9 13:52:59 -5476.724538* 0.1796 FIRE: 10 13:52:59 -5476.731064* 0.1738 FIRE: 11 13:52:59 -5476.743489* 0.1625 FIRE: 12 13:52:59 -5476.760628* 0.1461 FIRE: 13 13:52:59 -5476.780875* 0.1255 FIRE: 14 13:52:59 -5476.802372* 0.1016 FIRE: 15 13:52:59 -5476.823214* 0.0835 FIRE: 16 13:52:59 -5476.841649* 0.0691 FIRE: 17 13:52:59 -5476.857526* 0.0756 FIRE: 18 13:52:59 -5476.868229* 0.0783 FIRE: 19 13:52:59 -5476.871697* 0.0730 FIRE: 20 13:52:59 -5476.871833* 0.0723 FIRE: 21 13:52:59 -5476.872099* 0.0708 FIRE: 22 13:52:59 -5476.872486* 0.0685 FIRE: 23 13:52:59 -5476.872983* 0.0656 FIRE: 24 13:52:59 -5476.873572* 0.0621 FIRE: 25 13:52:59 -5476.874236* 0.0581 FIRE: 26 13:52:59 -5476.874954* 0.0536 FIRE: 27 13:53:00 -5476.875790* 0.0482 FIRE: 28 13:53:00 -5476.876734* 0.0420 FIRE: 29 13:53:00 -5476.877768* 0.0349 FIRE: 30 13:53:00 -5476.878862* 0.0273 FIRE: 31 13:53:00 -5476.879982* 0.0251 FIRE: 32 13:53:00 -5476.881095* 0.0253 FIRE: 33 13:53:00 -5476.882181* 0.0270 FIRE: 34 13:53:00 -5476.883239* 0.0255 FIRE: 35 13:53:00 -5476.884283* 0.0201 FIRE: 36 13:53:00 -5476.885318* 0.0112 FIRE: 37 13:53:00 -5476.886304* 0.0082 FIRE: 38 13:53:00 -5476.887118* 0.0116 FIRE: 39 13:53:00 -5476.887575* 0.0152 FIRE: 40 13:53:00 -5476.887554* 0.0120 FIRE: 41 13:53:00 -5476.887585* 0.0118 FIRE: 42 13:53:00 -5476.887643* 0.0114 FIRE: 43 13:53:00 -5476.887723* 0.0108 FIRE: 44 13:53:00 -5476.887818* 0.0100 FIRE: 45 13:53:00 -5476.887919* 0.0090 FIRE: 46 13:53:00 -5476.888019* 0.0080 FIRE: 47 13:53:00 -5476.888113* 0.0075 FIRE: 48 13:53:00 -5476.888206* 0.0069 FIRE: 49 13:53:00 -5476.888292* 0.0059 FIRE: 50 13:53:00 -5476.888370* 0.0045 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -91.830139 Iterations: 294 Function evaluations: 579 Current VFE: -91.83013872213814 Energy of Supercell: -5393.130984632162 Unrelaxed Cell Volume: 12170.26619984622 Current Relaxed Cell Volume: 12207.61486645782 Current Relaxation Volume: -37.348666611598674 Current Cell: [[ 1.96862080e+01 0.00000000e+00 0.00000000e+00] [-9.84288477e+00 1.85869214e+01 0.00000000e+00] [ 9.83773742e+00 3.71159717e-03 3.33627074e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:09 -5477.099416* 0.0326 FIRE: 1 13:53:09 -5477.099853* 0.0303 FIRE: 2 13:53:09 -5477.100613* 0.0258 FIRE: 3 13:53:09 -5477.101507* 0.0200 FIRE: 4 13:53:09 -5477.102328* 0.0136 FIRE: 5 13:53:09 -5477.102908* 0.0091 FIRE: 6 13:53:09 -5477.103158* 0.0080 FIRE: 7 13:53:09 -5477.103107* 0.0084 FIRE: 8 13:53:09 -5477.103115* 0.0082 FIRE: 9 13:53:09 -5477.103131* 0.0078 FIRE: 10 13:53:09 -5477.103155* 0.0072 FIRE: 11 13:53:09 -5477.103183* 0.0064 FIRE: 12 13:53:09 -5477.103215* 0.0055 FIRE: 13 13:53:10 -5477.103249* 0.0046 FIRE: 14 13:53:10 -5477.103282* 0.0037 FIRE: 15 13:53:10 -5477.103315* 0.0029 FIRE: 16 13:53:10 -5477.103347* 0.0028 FIRE: 17 13:53:10 -5477.103373* 0.0034 FIRE: 18 13:53:10 -5477.103391* 0.0040 FIRE: 19 13:53:10 -5477.103401* 0.0042 FIRE: 20 13:53:10 -5477.103407* 0.0039 FIRE: 21 13:53:10 -5477.103416* 0.0032 FIRE: 22 13:53:10 -5477.103436* 0.0023 FIRE: 23 13:53:10 -5477.103471* 0.0022 FIRE: 24 13:53:10 -5477.103518* 0.0018 FIRE: 25 13:53:10 -5477.103567* 0.0018 FIRE: 26 13:53:10 -5477.103600* 0.0020 FIRE: 27 13:53:10 -5477.103616* 0.0015 FIRE: 28 13:53:10 -5477.103636* 0.0019 FIRE: 29 13:53:10 -5477.103676* 0.0015 FIRE: 30 13:53:10 -5477.103719* 0.0007 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: -91.834536 Iterations: 368 Function evaluations: 673 Current VFE: -91.83453563389321 Energy of Supercell: -5393.130984632162 Unrelaxed Cell Volume: 12170.26619984622 Current Relaxed Cell Volume: 12207.616317380987 Current Relaxation Volume: -37.35011753476647 Current Cell: [[ 1.96862246e+01 0.00000000e+00 0.00000000e+00] [-9.84310955e+00 1.85869781e+01 0.00000000e+00] [ 9.84306142e+00 6.92886322e-05 3.33625816e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:18 -5477.103813* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -91.834536 Iterations: 216 Function evaluations: 433 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:25 -5477.103813* 0.0007 FIRE: 1 13:53:25 -5477.103814* 0.0007 FIRE: 2 13:53:25 -5477.103815* 0.0006 FIRE: 3 13:53:25 -5477.103817* 0.0005 FIRE: 4 13:53:25 -5477.103819* 0.0005 FIRE: 5 13:53:25 -5477.103821* 0.0005 FIRE: 6 13:53:25 -5477.103823* 0.0005 FIRE: 7 13:53:25 -5477.103826* 0.0005 FIRE: 8 13:53:25 -5477.103829* 0.0004 FIRE: 9 13:53:25 -5477.103832* 0.0004 FIRE: 10 13:53:25 -5477.103836* 0.0004 FIRE: 11 13:53:25 -5477.103841* 0.0004 FIRE: 12 13:53:25 -5477.103845* 0.0004 FIRE: 13 13:53:25 -5477.103851* 0.0004 FIRE: 14 13:53:25 -5477.103856* 0.0004 FIRE: 15 13:53:25 -5477.103862* 0.0003 FIRE: 16 13:53:25 -5477.103867* 0.0004 FIRE: 17 13:53:25 -5477.103872* 0.0003 FIRE: 18 13:53:25 -5477.103876* 0.0005 FIRE: 19 13:53:25 -5477.103879* 0.0003 FIRE: 20 13:53:25 -5477.103880* 0.0005 Optimization terminated successfully. Current function value: -91.834602 Iterations: 384 Function evaluations: 733 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -91.83460188397567 Vacancy Formation Energy (unrelaxed): 2.8679753756205173 Unrelaxed Cell Volume: 12170.26619984622 Relaxed Cell Volume: 12207.616317380987 Relaxation Volume: -37.35011753476647 Relaxed Cell Vector: [19.68622387210439, -9.84310890885743, 18.586976550747828, 9.843101125552563, -1.474250444352491e-05, 33.36258400049394] Unrelaxed Cell Vector: [20.494409178913322, -10.247204589456661, 17.748678984491914, 0.0, 0.0, 33.45789703544341] Relaxed Cell: [[ 1.96862239e+01 0.00000000e+00 0.00000000e+00] [-9.84310891e+00 1.85869766e+01 0.00000000e+00] [ 9.84310113e+00 -1.47425044e-05 3.33625840e+01]] Unrelaxed Cell: [[ 20.49440918 0. 0. ] [-10.24720459 17.74867898 0. ] [ 0. 0. 33.45789704]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.867975375619608, 2.867975375619608, 2.8679753756205173] Formation Energy By Size: [-31.62217378696687, -56.75741695303668, -91.83460188397567] Relaxation Volume By Size: [-10.211023044110334, -21.530443636625932, -37.35011753476647] [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: [2.86797538 2.86797538] Fitting Results: (array([ 2.86797538e+00, -1.86339824e-13]), 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: [-31.62217379 -56.75741695] Fitting Results: (array([ -91.28384987, 7457.70951081]), 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: [-10.21102304 -21.53044364] Fitting Results: (array([ -37.0790983 , 3358.50940657]), 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: [2.86797538 2.86797538] Fitting Results: (array([ 2.86797538e+00, -5.30515319e-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: [-56.75741695 -91.83460188] Fitting Results: (array([ -151.4934361 , 20462.98013514]), 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: [-21.53044364 -37.35011753] Fitting Results: (array([ -64.2560196, 9228.7244076]), 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: [2.86797538 2.86797538 2.86797538] Fitting Results: (array([ 2.86797538e+00, -1.53972468e-10]), array([2.34068301e-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: [-31.62217379 -56.75741695 -91.83460188] Fitting Results: (array([ -118.27566118, 11232.67128754]), array([140.60978039]), 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: [-10.21102304 -21.53044364 -37.35011753] Fitting Results: (array([ -49.26244612, 5062.4214504 ]), array([28.64737006]), 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: [2.86797538 2.86797538 2.86797538] Fitting Results: (array([ 2.86797538e+00, -3.37642933e-09, 1.37373783e-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: [-31.62217379 -56.75741695 -91.83460188] Fitting Results: (array([-2.14616389e+02, 9.02138435e+04, -3.36697833e+05]), 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: [-10.21102304 -21.53044364 -37.35011753] Fitting Results: (array([-9.27479532e+01, 4.07123111e+04, -1.51975974e+05]), 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: [2.86797538 2.86797538 2.86797538] Fitting Results: (array([ 2.86797538e+00, -1.82877470e-09, 3.22039369e-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: [-31.62217379 -56.75741695 -91.83460188] Fitting Results: (array([-1.97295651e+02, 5.22814265e+04, -7.89306047e+05]), 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: [-10.21102304 -21.53044364 -37.35011753] Fitting Results: (array([-8.49298569e+01, 2.35906802e+04, -3.56270648e+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: [2.86797538 2.86797538 2.86797538] Fitting Results: (array([ 2.86797538e+00, -1.31797034e-09, 1.04359159e-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: [-31.62217379 -56.75741695 -91.83460188] Fitting Results: (array([-1.86017281e+02, 3.97618097e+04, -2.55780265e+06]), 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: [-10.21102304 -21.53044364 -37.35011753] Fitting Results: (array([-7.98391167e+01, 1.79396757e+04, -1.15452050e+06]), 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: [[2.8679753756196087, 2.867975375622064], [2.867975375620709], [2.8679753756246393], [2.867975375623933], [2.867975375623474]] Formation Energy Fits By Size: [[-91.28384987346223, -151.4934360972262], [-118.27566117621754], [-214.61638939633352], [-197.29565104058284], [-186.01728140901733]] Relaxation Volume Fits By Size: [[-37.07909829667482, -64.25601959774565], [-49.26244612474561], [-92.74795321983596], [-84.9298569216607], [-79.83911667404765]] [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" 2.867975375622064 "source-unit" "eV" "source-std-uncert-value" 6.62500824546442e-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" 2.92777273984476 "source-unit" "angstrom" } "host-b" { "source-value" 2.92777273984476 "source-unit" "angstrom" } "host-c" { "source-value" 4.7796995764919155 "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" [ "He" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.861706974684001 "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" 2.92777273984476 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.92777273984476 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.7796995764919155 "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" [ "He" ] } } { "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" -151.4934360972262 "source-unit" "eV" "source-std-uncert-value" 63.122953299142075 } "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" 2.92777273984476 "source-unit" "angstrom" } "host-b" { "source-value" 2.92777273984476 "source-unit" "angstrom" } "host-c" { "source-value" 4.7796995764919155 "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" [ "He" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.861706974684001 "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" 2.92777273984476 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.92777273984476 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.7796995764919155 "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" [ "He" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -64.25601959774565 "source-unit" "angstrom^3" "source-std-uncert-value" 28.491933627716843 } "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" 2.92777273984476 "source-unit" "angstrom" } "host-b" { "source-value" 2.92777273984476 "source-unit" "angstrom" } "host-c" { "source-value" 4.7796995764919155 "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" [ "He" ] } } ]