[Pw_forum] celldm

[Sakhrawi Taoufek]

Dear pwsf users,
I made ​​a pw.xcalculation for the compound FeRh to estimate the value of celldm(1), the problem is thatI always find a value that doubles the expected value
Do you have any idea what to do
thank you

My input :
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for alat in 8.0 8.2 8.4 8.6 8.8 9.0 9.2 9.4 9.6 ;do

# self-consistent calculation
cat > ferh_nm.scf.in << EOF
 &control
    prefix='FeRh_nm',
    pseudo_dir = '$pseudo_dir/',
    outdir='$outdir/'
    !verbosity = 'high',
 /
 &system    
    ibrav= 3, 
    celldm(1) =$alat,
    nat=  2,
    ntyp= 2,
    ecutwfc =30,
    nbnd = 16,
    occupations='smearing',
    smearing='gaussian',
    degauss=0.02, 
  /
  &electrons
mixing_mode = 'plain' ,
mixing_beta = 0.4,
diagonalization = 'david' ,
conv_thr = 1.0d-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} 
   3 3 3 1 1 1
EOF 

$espresso_dir/bin/pw.x < ferh_nm.scf.in > ferh_nm.scf.out

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Sakhraoui Taoufik
depatement de physique, faculté des sciences de Monastir
Monastir, Tunisie
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