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Datum: 26. 8. 2014 4:13:45
Předmět: Re: [Wien] error in x lstart
"
Thanks for the kind instruction. I already fixed the structure problem, and
it seems fine right now after initialization. But when I tried to run the
SCF, I encountered another problem with
Thanks for the kind instruction. I already fixed the structure problem, and
it seems fine right now after initialization. But when I tried to run the
SCF, I encountered another problem with error file like this:
Error in LAPW1
'INILPW' - can't open unit: 18
'INILPW' -filename: LiCoO2.v
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 al
No, look at your RMT, they are a factor of two too small.
On Aug 24, 2014 12:23 PM, "Minghao Zhang" 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 struct.file. There has
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:
http://www.mail-archive.com/wien%4
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 wrote:
> Hi all,
>
> *I encountered a problem while I run the initialization process for
> LiCoO2 structure t
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: X=0.00
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