Hi all,
*I encountered a problem while I run the initialization process for LiCoO2
structure through w2web.*
*Here is my structure file:*
LiCoO2
R LATTICE,NONEQUIV.ATOMS: 3166_R-3m
MODE OF CALC=RELA unit=ang
5.310133 5.310133 26.550663 90.00 90.00120.00
ATOM -1:
Your structure is wrong, the lattice constants are always in au. Hence your
RMT's are anomalously small and everything has gone wrong;.
On Sun, Aug 24, 2014 at 12:01 PM, Minghao Zhang miz...@eng.ucsd.edu wrote:
Hi all,
*I encountered a problem while I run the initialization process for
My structure unit is indeed au although it read in ang in the structure
file. I think this is a common situation when we use the w2web interface to
generate the struct.file. There has to be other problem.
Check this link from wien2k site for the unit information:
No, look at your RMT, they are a factor of two too small.
On Aug 24, 2014 12:23 PM, Minghao Zhang miz...@eng.ucsd.edu wrote:
My structure unit is indeed au although it read in ang in the structure
file. I think this is a common situation when we use the w2web interface to
generate the
The first think to note is that emails should go to the list, not private
email addresses (unless someone asks you to).
The typical RMT via setrmt for Co is around 1.8, your value is too small.
Use some viewer to look at the atom distances of your case.struct, e.g.
Xcrygen, Vesta, Crystalmaker,
Looks to me that your atomic positions are in the hexagonal setting,
when they need to be in the rhombohedral setting
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html]
and your hexagonal lattice constants seem fine.
On 8/24/2014 11:01 AM, Minghao Zhang wrote:
Hi
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