Suddhasattwa
-Original Message-
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Tuesday, September 13, 2011 6:53 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ERROR: negative position
Hi All:
When I run the xsymmtery on PdCoO2 I get the following error.
ERROR: negative position in rstruc. Please report
Here I have used a cif file as the input. When I search the wine2k
mailing list I see two
suggestions to resolve the issue. One is to
replace in
Dear Wien2k users,
I have initialized the following structure with P1 symmetry through w2web
7.952767 7.952767 14.226180 116.561470 116.561470 53.132707
Fe 0.729167 0.395833 0.937500
Fe 0.395833 0.729167 0.937500
Fe 0.875000 0.875000 0.125000
Co 0.604167 0.270833 0.062500
Fe
Change the Fe position from (1. 1. 1.) to (0. 0. 0.)
If this does not help, send the struct file to my private email.
Am 13.09.2011 05:24, schrieb Ghosh SUDDHASATTWA:
Dear Wien2k users,
I have initialized the following structure with P1 symmetry through w2web
7.952767 7.952767 14.226180
You can use the attached rstruct.f and put it into SRC_symmetry.
Am 13.09.2011 05:24, schrieb Ghosh SUDDHASATTWA:
Dear Wien2k users,
I have initialized the following structure with P1 symmetry through w2web
7.952767 7.952767 14.226180 116.561470 116.561470 53.132707
Fe 0.729167 0.395833
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ERROR: negative position in rstruc. Please report
You can use the attached rstruct.f and put it into SRC_symmetry.
Am 13.09.2011 05:24, schrieb Ghosh SUDDHASATTWA:
Dear Wien2k users,
I have initialized the following structure with P1
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