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. > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120223/9dddd0d2/attachment.htm
