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.
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