[Pw_forum] (no subject)

[Sakhrawi Taoufek]

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 TaoufikUnité de Recherche Physique des Solides
Département de Physique, Faculté des Science de
 Monastir,
Avenue de l'Environnement 5019, Monastir
 Tunisie.
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