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, facult? des sciences de Monastir
Monastir, Tunisie
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