[Pw_forum] pressure from pw calculation-further more

[Eyvaz Isaev]

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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