[Pw_forum] regarding stress in pw.x output file

bramha pandey pandey.bramha at gmail.com
Thu Feb 23 19:41:43 CET 2012


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.



-- 
Thanks and Regards
Bramha Prasad Pandey
GLA University, Mathura.
INDIA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120224/f07a4bc8/attachment.html>


More information about the users mailing list