<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html;charset=us-ascii" http-equiv="Content-Type">
<title></title>
</head>
<body bgcolor="#ffffff" text="#000000">
Hello again!<br>
<br>
Yes, I wrote the coordinates like you say. Down,there is a simple input
wich I am trying to visualize. <br>
If you have xcrysden, please type: xcrysden --pwi name_of_file<br>
<blockquote><br>
<small>&control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
prefix='C'<br>
pseudo_dir = '/scratch/aritz/pseudo/',<br>
outdir='/scratch/aritz/tmp/'<br>
tprnfor = .true.<br>
tstress = .true.<br>
/<br>
&system <br>
ibrav= 4,celldm(1)=4.69, celldm(3)=6.0,nat=2,ntyp= 1,<br>
ecutwfc =22, occupations='smearing',smearing='methfessel-paxton',<br>
degauss=0.025<br>
/<br>
&electrons<br>
conv_thr = 1.0d-8<br>
mixing_beta= 0.7<br>
/<br>
ATOMIC_SPECIES<br>
C 12.305 C.pz-bhs.UPF<br>
ATOMIC_POSITIONS<br>
C 0.00 0.288675 0.0000<br>
C 0.50 0.577350 0.0000<br>
K_POINTS {automatic}<br>
16 16 1 0 0 0 </small><br>
</blockquote>
THANKS!!<br>
<br>
Gerardo Ballabio wrote:
<blockquote cite="mid1112797919l.18590l.0l@nb-ballabio.cineca.it"
type="cite">On 04/06/05 16:25:23, Aritz Leonardo wrote:
<br>
<blockquote type="cite">I wrote those coordinates from the beginning
and before calculating anything I tried to visualize the structure
with xcrysden. By some reason which I don't understand atoms do not
appear in the same z plane .
<br>
</blockquote>
<br>
You did write also the z coordinate in your input file, didn't you?
<br>
The positions section should be like this:
<br>
<br>
ATOMIC_POSITIONS alat
<br>
C 0.0 0.2886751346 0.0
<br>
C 0.5 0.5773502692 0.0
<br>
<br>
Gerardo
<br>
<br>
_______________________________________________
<br>
Pw_forum mailing list
<br>
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<br>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
<br>
<br>
<br>
</blockquote>
<br>
</body>
</html>