[Pw_forum] pressure from pw calculation-further more

[W. YU]

Thanks to Stefano de Gironcoli, Paolo Giannozzi and
Katalin Gaal-Nagy for your kind replies.

Dear Paolo, the following is my input file for your
reference.

Best wishes,

W. YU
====================================================
#!/bin/sh
####################################################
# include the needed environment variables 
. ./environment_variables


for ecut in 16 ; do

rm -f tin.scf.out

for alat in 7.4 7.5 7.6 7.7 7.8 7.9 8.0 8.1 8.2 8.3
8.4 8.5 ; do

# self-consistent calculation
cat > tin.scf.in << EOF
 &control
    prefix='tin',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
    tstress=.true.
 /
 &system    
    ibrav=  2, celldm(1) =$alat, nat=  2, ntyp= 2,
    ecutwfc = $ecut, occupations='smearing', 
    degauss=0.02, smearing='gauss' 
 /
 &electrons
    conv_thr=1.0d-8
    mixing_beta=0.7
 /
ATOMIC_SPECIES
 Ti  47.867  Ti.vdb.UPF
 N   14.00674 N.pz-rrkjus.UPF
ATOMIC_POSITIONS
 Ti  0.00 0.00 0.00
 N   0.50 0.00 0.00 
K_POINTS automatic
 10 10 10 1 1 1
EOF

$PW_ROOT/bin/pw.x < tin.scf.in  >> tin.scf.out

done

grep -e 'lattice parameter' -e ! tin.scf.out | \
      awk '/lattice/{alat=$(NF-1)}/!/{print alat,
$(NF-1)}' > tin.eos.$ecut

$PW_ROOT/bin/ev.x > /dev/null << EOF
fcc
4
tin.eos.$ecut
tin.eos_fit.$ecut

EOF

done
 



		
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