Dear Prof. Blaha and WIEN2k users,
Of course I always use w2web :) I was manipulating sphere sizes to avoid
leakage of Mn atom, I don't know what went wrong, but its unimportant now.
Today I started calculation from the scratch in a new directory. I used
automatic RMT calculation in StructGen, then I needed to use -8 Ry in
lstart to avoid Mn leakage.
I set 56.7 for La charge, and in case.inst I did:
La
Xe 2
5, 2,1.0 N
5, 2,0.0 N
6,-1,1.0 N
6,-1,0.7 N
This has reproduced the recently published LDA result from J. Phys.:
Condens. Matter 21 (2009) 266002. So far so good !
How much will I gain from including the GGA+U ? I am mosty interested in
realistic Fermi surface.
Regards,
Lukasz
Peter Blaha wrote:
Why don't you create the struct file with w2web ???
Mn1NPT= 781 R0=0.0001 RMT=2.1000 Z: 25.0
O 1NPT= 781 R0=0.0001 RMT=1.5600 Z: 8.0
La1NPT= 781 R0=0.0005 RMT=3.6200 Z: 57.0
We have put lots of effort into it to select meaningful parameters.
One cannot use arbitraryly chosen sphere radii, even the R0 values
are not
usable. Either you use the tools we provide, or you must carefully
read the UG, the
faq pages, S.Cotteniers book, the advises in the mailing list,...
and follow them.
Start a fresh case and create the struct file according to w2web.
Lukasz Plucinski schrieb:
Dear WIEN2k Experts,
My goal is to calculate LSMO, so I try ideal LMO first.
Initialization and first SCF cycle goes fine, but then I have error
in SELECT in the second cycle. I reduced mixing to 0.01 and error
still happens:
FORTRAN STOP LAPW0 END
FORTRAN STOP LAPW1 END
FORTRAN STOP LAPW1 END
FORTRAN STOP LAPW2 END
FORTRAN STOP LAPW2 END
FORTRAN STOP CORE END
FORTRAN STOP CORE END
FORTRAN STOP MIXER END
in cycle 2ETEST: 0 CTEST: 0
FORTRAN STOP LAPW0 END
FORTRAN STOP SELECT - Error
stop error
This is with standard PBE GGA, 500 k-points (7x7x7), and with
spin-polarized calculations. I didn't try GGA+U yet.
Error files and struct file attached. Same happens without
spin-polarized but only in 6th SCF cycle -- error files for
non-spin-polarized attached as ZIP.
Could you please advise how to preceed ?
Regards,
Lukasz
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