The default energy convergence criteria value for runsp_lapw should be
the same as for run_lapw, which is 0.0001 Ry as given on page 60 in the
WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. However, if
you are concerned about what it is, you can specify what
Thank you Mr Gavin for all the information
I repeated the calculation and i have found the samr results:
algerien1970@algerien1970-Dell:~$ F_eff.pl
eV = 4.69830736495689
F_eff = 0.34531143355 Ry = 4.69830736495689 eV
0.438 - F_eff = 0.092688566445 Ry
Best regards
--
Mr: A.Reggad
Thank you Mr Gavin for your reply and especially for your interesting to my
questions.
I have fixed the error and there was a problem in the structure file. Now
every thing is ok but i didn't find the same results as in the paper of
Madsen and novak.
My results are as follows:
1/ First result
Probably, you cannot get the 'same' result (just something close to it).
Madsen and Novak got F_eff = 0.438 Ry [
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf ]. However,
keep in mind that they wrote this document in 2007, so the calculation
was likely with a WIEN2k version 7 or 8
@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Error while running +/- 0.5e calculation
Probably, you cannot get the 'same' result (just something close to it).
Madsen and Novak got F_eff = 0.438 Ry [
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf ]. However, keep in
mind that they wrote this document in 2007
] Error while running +/- 0.5e calculation
Probably, you cannot get the 'same' result (just something close to it).
Madsen and Novak got F_eff = 0.438 Ry [
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf ]. However,
keep in mind that they wrote this document in 2007, so the calculation
Dear wien2k users
I have found this mail send by
Yurko Natanzon
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=from:%22Yurko+Natanzon%22
Wed,
18 Jun 2008 20:34:21 +0200
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=date:20080618
but i didn't find
See the description for NO ENERGY LIMITS FOUND IN SELECT in section
12 Trouble shooting of the WIEN2k usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. As it says,
the SELECT error has probably happened because your input is not ok
(like the input files case.struct and
Dear wien2k users,
I want to learn how to calculate effective U and try to reproduce an
example for NiO described here:
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf
Everything goes well until I try to run a calculation with +0.5
electron added. I got an error in the first cycle:
oh, sorry for this mail. That was my fault: I just stupidly followed
the manual and forgot to include another atoms into inc*
2008/6/18 Yurko Natanzon yurko.natanzon at gmail.com:
Dear wien2k users,
I want to learn how to calculate effective U and try to reproduce an
example for NiO described
hi,
the reason for the error is end of inc file, check this file.
regards
Robert
On Wednesday 18 June 2008, Yurko Natanzon wrote:
Dear wien2k users,
I want to learn how to calculate effective U and try to reproduce an
example for NiO described here:
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