<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
A norm conserving Nitrogen pseudo-potential is likely to require
much more that 28 Ry.<br>
have you studied the convergence of your calculated energy and
stress with respect to cutoff and k-point sampling ?<br>
<br>
Stefano de Gironcoli <br>
<br>
On 02/23/2012 07:41 PM, bramha pandey wrote:
<blockquote
cite="mid:CAC2dNGHBeAAkXH-kKfW_q1xE1ajvSYA9z20f8P60kVsj6j9eog@mail.gmail.com"
type="cite">
<pre wrap="">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.
</pre>
<pre wrap="">
<fieldset class="mimeAttachmentHeader"></fieldset>
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
</pre>
</blockquote>
<br>
</body>
</html>