i'am trying to estimate celldm(1) for the compound FeRh, the problem is thatI always find a value that doubles the expected value
------------------------------------------------------------------------ # self-consistent calculation cat > ferh_fm.scf.in << EOF ?&control ??? prefix='FeRh_fm', ??? pseudo_dir = '$pseudo_dir/', ??? outdir='$outdir/' ?/ ?&system ??? ibrav= 3, ??? celldm(1) =$alat, ??? nat=? 2, ??? ntyp= 2, ??? ecutwfc = 30, ??? nbnd = 16, ??? occupations='smearing', ??? smearing='mv', ??? degauss=0.022, ? / ? &electrons mixing_mode = 'plain' , mixing_beta = 0.4, diagonalization = 'david' , conv_thr = 1.0e-7, electron_maxstep=1000, ?/ ATOMIC_SPECIES ?Fe 55.85??? Fe.pz-nd-rrkjus.UPF ?Rh 102.91?? Rh.pz-rrkjus.UPF ATOMIC_POSITIONS {crystal} ?? Fe????? 0.00000000? 0.00000000? 0.00000000 ?? Rh????? 0.50000000? 0.50000000? 0.50000000 K_POINTS {automatic} ?? 8 8 8 1 1 1 EOF $espresso_dir/bin/pw.x < ferh_fm.scf.in > ferh_fm.scf.out grep -e 'lattice parameter' -e ! ferh_fm.scf.out | \ ????? awk '/lattice/{alat=$(NF-1)}/!/{print alat, $(NF-1)}' >> ferh_fm.etot_vs_alat ------------------------------------------------ Sakhraoui TaoufikUnit? de Recherche Physique des Solides D?partement de Physique, Facult? des Science de Monastir, Avenue de l'Environnement 5019, Monastir Tunisie. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120921/11a7406d/attachment.htm