[Pw_forum] << Importing atomic coordinates in PWgui >>

I. Camps i_camps at yahoo.com.br
Mon Sep 14 19:01:17 CEST 2009


Hello all,

This could be a silly question, I searched in the forum archive and did not
find anything related.

Well, my questions is: which is the format for the file with the atomic
coordinates to be imported in PWgui?

I tried the following formats without success:
(the file name was Si.xyz)

-)
Si -0.69570 3.71840 3.71840 0 0 0
Si -1.51140 0.69570 1.51140 0 0 0

-)

Si -0.69570 3.71840 3.71840
Si -1.51140 0.69570 1.51140

-)
Si, -0.69570, 3.71840, 3.71840 0, 0, 0
Si, -1.51140, 0.69570, 1.51140 0, 0, 0

-)
Si, -0.69570, 3.71840, 3.71840
Si, -1.51140, 0.69570, 1.51140

Note: I let the nat and ntyp variables with zero and defined before
importing the files, too.

[]'s,

Camps
___
Joan Crawford<http://www.brainyquote.com/quotes/authors/j/joan_crawford.html>
- "I, Joan Crawford, I believe in the dollar. Everything I earn, I
spend."
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