Dear All,
Can anyone please help me out with how to calculate the bulk modulus and eigenvalue gap for an orthorhombic LaFeO3 system? Below is a sample input file for GGA calculations. &CONTROL ?????? title = 'Lanthanum iron trioxide' , ?????? calculation = 'relax' , ?????? restart_mode = 'from_scratch' , ?????? outdir = './tmp' , ?????? pseudo_dir = '/home/mmc1/Isaac/Database/pseudo' , ?????? prefix = 'LaFeO3' ?????? tstress = .true. , ?????? tprnfor = .true. , / ?&SYSTEM ?????? ibrav = 0, ?????? celldm(1) = 1.88972599, ?????? nat = 20, ?????? ntyp = 3, ?????? ecutwfc = 30, ?????? ecutrho = 180, ?????? occupations='smearing', ?????? smearing='fermi-dirac', ?????? degauss=0.003, ?????? nbnd=100 / ?&ELECTRONS ??????? conv_thr = 1.0D-8 ??????? mixing_beta = 0.2, / ?&IONS / ATOMIC_SPECIES La? 138.90547? La.pbe-nsp-van.UPF Fe? 55.845???? Fe.pbe-sp-van.UPF O?? 15.9994??? O.pbe-van_ak.UPF ATOMIC_POSITIONS (alat) La?????? 5.480309665?? 0.240974213?? 2.040583541 La?????? 2.768580041?? 2.623415748?? 5.871909024 La?????? 0.125929758?? 5.328725697?? 5.872278092 La?????? 2.837062337?? 2.943777597?? 2.040321457 Fe?????? 2.804119670?? 0.079259434?? 0.124381100 Fe?????? 0.090161931?? 2.784629928?? 0.124464594 Fe?????? 0.090550476?? 2.784069791?? 3.956344867 Fe?????? 2.803512286?? 0.078896836?? 3.956649267 O??????? 0.492683961?? 2.719063162?? 2.041034007 O??????? 3.990006659?? 1.601358679?? 0.430113049 O??????? 1.278655713?? 1.263534852?? 7.483004364 O??????? 3.206366832?? 0.147913800?? 5.871811421 O??????? 1.290286247?? 1.275121803?? 4.267479060 O??????? 4.000940819?? 1.590141810?? 3.643839813 O??????? 5.110886402?? 2.849632874?? 5.871855372 O??????? 1.617801792?? 3.965799341?? 7.482269624 O??????? 2.400959061?? 0.015175342?? 2.040634351 O??????? 4.328177504?? 4.304566127?? 0.429427065 O??????? 4.316249537?? 4.292779400?? 3.644375279 O??????? 1.606159309?? 3.977563566?? 4.268124653 K_POINTS automatic ? 4 4 3?? 0 0 0 CELL_PARAMETERS ?? 5.422746787?? 0.000196915?? 0.000005859 ?? 0.000111067?? 5.406209313?? 0.000076704 ?? 0.000005694? -0.000077752?? 7.660061950 ????????????????????????????????????????????????????????????? ? Thanks .... Isaac Wiafe Boateng -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140729/4d62828d/attachment.html
