Dear Gavin
Thank you very much for the exact help. And thanks also to all who responded.
Best regards
Sanjeev
- Original Message -
From: "Gavin Abo"
To: "A Mailing list for WIEN2k users"
Sent: Tuesday, October 16, 2012 4:55:36 PM
Subject: Re: [Wien] Problem with Z
Message -
From: "Rocquefelte"
To: "A Mailing list for WIEN2k users"
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.
ttice, which from Tab.
> 4.4 of the userguide is valid also for monoclinic lattice. Can you please
> help me further.
>
> Best regards
>
> Sanjeev
>
> - Original Message -
> From: "Rocquefelte"
> To: "A Mailing list for WIEN2k users"
> Sen
Dear WIEN2k users
I am working out the monoclinic Zr2Ni7 structure:
##
Zr2Ni7_1
CXZ LATTICE,NONEQUIV.ATOMS: 6
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 st
e the struct file, it has been generated for CXZ lattice, which from
>>> Tab. 4.4 of the userguide is valid also for monoclinic lattice. Can you
>>> please help me further.
>>>
>>> Best regards
>>>
>>> Sanjeev
>>>
>>> - Origi
has been generated for CXZ lattice, which from Tab.
>> 4.4 of the userguide is valid also for monoclinic lattice. Can you please
>> help me further.
>>
>> Best regards
>>
>> Sanjeev
>>
>> - Original Message -
>> From: "Rocquefelt
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 un
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