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}
?? 12 12 12 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.
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