Dear Sanjeev,
Your structure file is not correct. Check carefully the WIEN2k setting
for monoclinic space groups.
The CXY centering is only for orthorhombic space groups (see table 4.4
in userguide).
Here if you have a monoclinic space group with a C centering. Thus,
you should convert the
Subject: Re: [Wien] Problem with Zr2Ni7 NN.
Dear Sanjeev,
Your structure file is not correct. Check carefully the WIEN2k setting
for monoclinic space groups.
The CXY centering is only for orthorhombic space groups (see table 4.4
in userguide).
Here if you have a monoclinic space group
.
Best regards
Sanjeev
- Original Message -
From: Rocquefeltexavier.rocquefelte at cnrs-imn.fr
To: A Mailing list for WIEN2k userswien at zeus.theochem.tuwien.ac.at
Sent: Tuesday, October 16, 2012 11:55:15 AM
Subject: Re: [Wien] Problem with Zr2Ni7 NN.
Dear Sanjeev,
Your structure
for WIEN2k userswien at zeus.theochem.tuwien.ac.at
Sent: Tuesday, October 16, 2012 11:55:15 AM
Subject: Re: [Wien] Problem with Zr2Ni7 NN.
Dear Sanjeev,
Your structure file is not correct. Check carefully the WIEN2k setting
for monoclinic space groups.
The CXY centering is only for orthorhombic
From the article:
http://dx.doi.org/10.1107/S0567740872004649
The lattice constants and atomic positions of Zr2Ni7 in C2/m space group
are:
# Comments start with #
# Space Group ITA number
12
# Lattice parameters
4.698 8.235 12.193 90 95.83 90
# Number of independent atoms in the asymmetric
Subject: Re: [Wien] Problem with Zr2Ni7 NN.
From the article:
http://dx.doi.org/10.1107/S0567740872004649
The lattice constants and atomic positions of Zr2Ni7 in C2/m space group
are:
# Comments start with #
# Space Group ITA number
12
# Lattice parameters
4.698 8.235 12.193 90 95.83 90
# Number
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