Lieber Peter,
vieleicht kannst Du Dich daran erinnern, dass wir bei meinem Besuh in Wien
kurz ?ber in/out of plane Komponenten zun x ray adsorption Spektren
gesprochen haben. K?nntest Du mir bitte nochmal sagen, wie ich dies machen
kann. Ein normales Spektrum habe ich bereits bekommen. Was ist
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100312/2e677ce9/attachment.htm
Liebe Rossitza,
x xspec runs a series of commands automatically (see UG) and by default
it creates
the p (or d) partial DOS an uses this for the spectrum.
However, you can modify the automatically created case.int file and choose a
different
column in the qtl file, which
Laser Section
Raja Ramanna Centre for Advanced Technology
Indore -452013 (INDIA)
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of
errors
Suddhasattwa Ghosh
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Either your struct file is wrong (two atoms at identical position) or
case.in1 is wrong (energy parameters of APW and LO identical), or
RKMAX is unreasonably large,
Ghosh SUDDHASATTWA schrieb:
Dear Wien2k users,
I was working with an intermetallic compound with space group Pm-3m
The
Thank you Dr.Blaha,
My energy parameters were wrong
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From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Friday, March 12, 2010 6:11 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien]
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?
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Hi
I was installing wien2k
and when I try to begin I find
sal at sal-laptop:~$ w2web
perl: warning: Setting locale failed.
perl: warning: Please check that your locale settings:
LANGUAGE = (unset),
LC_ALL = (unset),
LC_NUMERIC = en_US,
LANG = en_US.utf8
W dniu 12.03.2010 21:50, Ibrahim, El-Said pisze:
Hi
I was installing wien2k
and when I try to begin I find
sal at sal-laptop:~$ w2web
perl: warning: Setting locale failed.
perl: warning: Please check that your locale settings:
LANGUAGE = (unset),
LC_ALL = (unset),
Hi ...
during initialize calculation and also when I was runing scf
I have Invalid null command.
Invalid null command.
LAPW0 END
Invalid null command.
/usr/bin/rasmol/hup: Not a directory.
please tell me if it possible
how to correct this error
thanks
Said
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