[Wien] possible orb bug?
Ricardo Faccio
rfaccio at fq.edu.uy
Mon May 26 01:44:19 CEST 2008
Dear Wien users
I am still performing LDA+U calculations in cuprates-cobaltites systems with wien2k. In the past I didn't have problems with this, but with the new version WIEN2k08.2 I found some problems, in particular with the orb routine. In order to find the problem I took a simple example as NiO (the input files have been attached to this email).
When I started with the WIEN2k08.1 => NO PROBLEM
When I started with the WIEN2k08.2 (all files re-initialized) => PROBLEMS!
##########################################################
LAPW0 END
ORB END
ORB END
forrtl: severe (24): end-of-file during read, unit 7, file /home/rfaccio/calculo/wien2k/nio/nio.vorbup
Image PC Routine Line Source
lapw1 080FAB17 Unknown Unknown Unknown
lapw1 080FA137 Unknown Unknown Unknown
lapw1 080BE446 Unknown Unknown Unknown
lapw1 08090D82 Unknown Unknown Unknown
lapw1 08090A1D Unknown Unknown Unknown
lapw1 080A752B Unknown Unknown Unknown
lapw1 0806DD02 inilpw_ 243 inilpw.f
lapw1 0807000E MAIN__ 40 lapw1_tmp_.F
lapw1 0804AB81 Unknown Unknown Unknown
libc.so.6 408DDEA8 Unknown Unknown Unknown
lapw1 0804AAC1 Unknown Unknown Unknown
########################################################
The content of the nio.vorbup is near empty, this is the only line:
########################################################
1 1 1 0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up
~
########################################################
After this I performed one last test. I went to the folder with the converged-charge-density (using the WIEN2k08.1 version), and I run the WIEN2k08.2 version of the code. After this I found NO PROBLEMS (??). Therefore, the problem seems to be related to some file "well generated" by the old version, that cannot be generated (in a first stage) by the new code.
In all the cases the case.struct, case.dmat(up/dn), case.inorb, case.indm, case.vorb((up/dn), case.energy(up/dn), case.vsp(up/dn) are present.
Any hint?
Best regards
Ricardo
-------------------------------------------------------------------------
----- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
Facultad de Química, Universidad de la República
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy
Phone: 598 2 9241860 Int. 109
598 2 9290705
Fax: 598 2 9241906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
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