The second question: yes, you should use the atomic positions from relax calculation, that's why we relax the structure.
2013/1/10 Angga Fauzi <angga_dito_fauzi at yahoo.com> > Dear all QE users, > > I am trying to run relax calculation for my ZnO system. There are > something I want to ask. > > 1. In running relax calculation, what occupations should I use? I am > trying to use occupations = 'tetrahedra', but it doesn't work. I am afraid > if I use occupations = 'smearing', my result calculation doesn't valid > since ZnO is a semiconductor, not a metal. > 2. After my relax calculation is done, should I run a scf calculation > again with atomic positions I get from relax calculation? > > My input file is below. > > &CONTROL > title = 'ZnO' , > calculation = 'relax', > outdir = '$TMP_DIR' , > pseudo_dir = '$PSEUDO_DIR' , > prefix = 'ZnO', > wf_collect = .true. > tprnfor = .true. > forc_conv_thr = 1.0d-3 > / > &SYSTEM > ibrav = 4, > celldm(1) = 12.998 , > celldm(3) = 1.625 , > nat = 32, > ntyp = 2, > ecutwfc = 30.0, > occupations = 'smearing', > smearing = 'mv', > degauss = 0.02, > nspin = 2, > starting_magnetization(1) = 0.0, > / > &ELECTRONS > mixing_beta = 0.62 > conv_thr = 1.0d-3 > / > &IONS > ion_dynamics = 'bfgs', > ion_positions = 'default', > phase_space = 'full', > pot_extrapolation = 'atomic', > wfc_extrapolation = 'none', > remove_rigid_rot = .false. > / > ATOMIC_SPECIES > Zn 65.38000 Zn.pbe-van.UPF > O 15.99900 O.pbe-van_ak.UPF > ATOMIC_POSITIONS crystal > Zn 0.166666600 0.333333300 0.000000000 > O 0.166666600 0.333333300 0.189600000 > Zn 0.333333300 0.166666600 0.250000000 > O 0.333333300 0.166666600 0.439600000 > Zn 0.666666600 0.333333300 0.000000000 > O 0.666666600 0.333333300 0.189600000 > Zn 0.833333300 0.166666600 0.250000000 > O 0.833333300 0.166666600 0.439600000 > Zn 0.166666600 0.833333300 0.000000000 > O 0.166666600 0.833333300 0.189600000 > Zn 0.333333300 0.666666600 0.250000000 > O 0.333333300 0.666666600 0.439600000 > Zn 0.666666600 0.833333300 0.000000000 > O 0.666666600 0.833333300 0.189600000 > Zn 0.833333300 0.666666600 0.250000000 > O 0.833333300 0.666666600 0.439600000 > Zn 0.166666600 0.333333300 0.500000000 > O 0.166666600 0.333333300 0.689600000 > Zn 0.333333300 0.166666600 0.750000000 > O 0.333333300 0.166666600 0.939600000 > Zn 0.666666600 0.333333300 0.500000000 > O 0.666666600 0.333333300 0.689600000 > Zn 0.833333300 0.166666600 0.750000000 > O 0.833333300 0.166666600 0.939600000 > Zn 0.166666600 0.833333300 0.500000000 > O 0.166666600 0.833333300 0.689600000 > Zn 0.333333300 0.666666600 0.750000000 > O 0.333333300 0.666666600 0.939600000 > Zn 0.666666600 0.833333300 0.500000000 > O 0.666666600 0.833333300 0.689600000 > Zn 0.833333300 0.666666600 0.750000000 > O 0.833333300 0.666666600 0.939600000 > K_POINTS automatic > 12 12 8 0 0 0 > > Thank you very much for your attention. > > Regards, > Angga > > Angga Dito Fauzi > Undergraduate Student > Department of Physics, Faculty of Mathematics and Natural Sciences > Universitas Indonesia, Depok 16424, Indonesia > Phone: +628124139348 > Email: angga_dito_fauzi at yahoo.com > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu.cn/english/> Phone: +86-18321726131 I will persist until I succeed! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130113/f1583b5a/attachment-0001.html
