[Pw_forum] pressure from pw calculation-further more
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Thu Jan 20 11:01:27 CET 2005
Hi,
Actually I did a lot of calculations for TiN which
hopefully will be published soon.
Your errors comes mainly due to a wrong atomic
position in section ATOMIC_POSITIONS. This section
should look like
Ti 0.00 0.00 0.00
N 0.50 0.50 0.50
because TiN is NaCl type structure.
Besides ecut you used is low.
Bests,
Eyvaz.
--- "W. YU" <yuwen_66 at yahoo.com> wrote:
> 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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