You do not give the info for case.energysoup
energysoup and energysodn should be the same.
(case.energyup/dn could be larger because in lapw1 you may have a larger
E-window (more eigenvalues) than in case.inso
Have you looked into case.outputso and case.inso ?
Do you get sufficient
Dear Khan,
Take a look on section 12 (Trouble Shooting) of the User's Guide. It
will give you some hints on this problem.
Good luck !
Luis
2013/11/7 kalsoom Khan kkkhan.qu...@yahoo.com
Respected all
I am runing the scf for mBJ but this give me the error x lapw1.error
Dear All
i possess some problem in making the structure file for the monoclinic symetry
for the space group 12. I put the correct valves but i get this
error: beta = 116.641000 and not equal 90. Exiting now.
diff: Hg3S2Bi2Cl6.outputsgroup: No such file or directory
diff:
As the error tells you, beta should be 90 not 116.641
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-January/012393.html].
Maybe you have put values for the wrong setting. In Wien2k, you have to
input the values for the B112/m setting
Hi,
What is the format of case.almblm? And what is the difference between x
lapw2 -alm and x lapw2 -almd
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Dear Peter,
On 11/07/2013 09:50 AM, Peter Blaha wrote:
energysoup and energysodn should be the same.
They are, up to a small difference in the header.
(case.energyup/dn could be larger because in lapw1 you may have a larger
E-window (more eigenvalues) than in case.inso
What puzzled me was
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