[Pw_forum] regarding stress in pw.x output file

[Stefano de Gironcoli]

A norm conserving Nitrogen pseudo-potential is likely to require much 
more that 28 Ry.
have you studied the convergence of your calculated energy and stress 
with respect to cutoff and k-point sampling ?

Stefano de Gironcoli

On 02/23/2012 07:41 PM, bramha pandey wrote:
> Dear all QE users and developers..
>
> I want to calculate the property of system at T=0 K and at P=0 kbar at
> starting of my pw.x run.
> But at the end of run, i obtained force=0 but stress p =-832.77 kbar.
> I am afraid of this stress value. my input file is given below.
>
> &CONTROL
>                   calculation = 'scf' ,
>                  restart_mode = 'from_scratch' ,
>                        outdir = '.' ,
>                    pseudo_dir = './' ,
>                        prefix = 'aln' ,
>                       tstress = .true. ,
>                       tprnfor = .true. ,
>   /
>   &SYSTEM
>                         ibrav = 2,
>                     celldm(1) = 8.285,
>                           nat = 2,
>                          ntyp = 2,
>                       ecutwfc = 28 ,
>   /
>   &ELECTRONS
>                      conv_thr = 1.0d-8 ,
>                   mixing_beta = 0.7 ,
>   /
> ATOMIC_SPECIES
>     Al   26.98000  Al.pz-vbc.UPF
>      N   14.01000  N.pz-vbc.UPF
> ATOMIC_POSITIONS alat
>     Al      0.000000000    0.000000000    0.000000000
>      N      0.250000000    0.250000000    0.250000000
> K_POINTS automatic
>    4 4 4   0 0 0
>
> Any type of help is highly appreciated.
>
>
>
>
>
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