[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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