Dear Prof. Blaha and Wien Users,
I am doing a spin-polarised calculation including spin-orbit. The GGA
calculation I run first goes through without any problems, the results were
saved then, when I try to execute ?initso_lapw? and was asked ?Do you have a
spinpolarized case (and want to run
When we are running lstart
-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Monday, December 07, 2009 7:35 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k] [Wien2k
Dear Wien2k users
Can we rationalize the cut-off energy of actinide elements to be -4.5 Ry in
running lstart and rkmax as 8.0 in the input file
In case, the DOS does not match even when scf converges, what is the first
change we have to make in the input files?
What are the variables to look
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I know this bug and I believe it has been cured in the version that is
on the web -- please download just pairhess from the web page (I am
currently on travel so cannot do this simply).
2009/12/8 Oleg Rubel rubelo at tbh.net:
Dear Wien2k Users and Developers,
I attempt to model a cleaved
Dear Laurence,
thank you for the reply. I downloaded the most recent version of pairhess and
compared to that I used with 'diff' command. I did not find any differences
except for the compiler options. Anyway, I recompiled the just downloaded
pairhess with the options suggested and tried it.
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