Dear Prof.Blaha,
Many thanks indeed for your quick reply. Regarding the invoice, I
have not received it yet. Even I have not received email reply from
him. To make sure, I am going to write him email now again.
With my best regards,
Uichiro
On 2010/01/13, at 20:09, Peter Blaha wrote:
>
>>
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> 1) I can print out the output1 file and transfer a large amount of data
> into my Macintosh personal computer to drive Igor. In the case of
> complex alloys with a large unit cell (52 atoms per unit cell in my
> present work), it is not so easy to locate the Fourier coefficients at
> the sym
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hen I tried to analyse the SCF file, it did not give any value of FOR
Suddhasattwa
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Many thanks to
Gerhard Fecher
Laurence Marks
Caroline Roehr
Peter Blaha
for advice concerning space group 185 and a .cif file with only four
decimal places.
Got a strong feeling that I should have understood expanding 0. to
0.33 - symmetry is exact is exact
ien/attachments/20100113/8789c12b/attachment.htm>
I found that, maybe it helps:
From
http://www.sunmanagers.org/pipermail/summaries/2002-February/000911.html
SUMMARY: tcsh question ("Word too long" message)
Thanks to: Sherman Butler,
Lars Hecking
Fabrice Guerini
Scott Yelich
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Thanks. I isolated the problem to line 500 of lapw1para
echo -n "$helpout(${kpl[$loop]}) " >.time1_$loop
Will get back to it later...
On Wed, Jan 13, 2010 at 2:03 AM, Gerhard Fecher wrote:
> I found that, maybe it helps:
>
> From
> http://www.sunmanagers.org/pipermail/summaries/2002-February/000
_
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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Maybe due to the symmetry, there is no force.
--
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
2010/1/13 Ghosh SUDDHASATTWA :
> Dear Wien2k users,
>
> I did SCF using both charge and ene
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