No subject


Thu Apr 27 15:26:12 CEST 2006


added the following to track the error but I could not.

write(*,*)'Got ',iunit,fname

after 

 OPEN (IUNIT,FILE=FNAME,STATUS=STATUS,FORM=FORM,ERR=920)

and 

after 

920 INFO = 2

added 

write(*,*)'Chaos with ',iunit,fname

in the mixer.f file. AND

in scfana.f file, added a field 'IOSTAT=IOTEST' in each of the three 
OPEN(7,...) statment and 

after 

 920 INFO = 2
!
!        file FNAME couldn't be opened
!

 added
    
write(*,*)'I/O Error code ',IOTEST

I get additional lines in the Co_HCP.outputm:

  Got  6 Co_HCP.outputm
  Got  7 Co_HCP.inc
  Got  10 Co_HCP.clmup_old
  Got  60 Co_HCP.clmdn_old
  Got  17 Co_HCP.clmvalup
  Got  18 Co_HCP.clmscup
  Got  19 Co_HCP.clmcorup
  Got  20 Co_HCP.struct
  Got  21 Co_HCP.scfm
  Got  22 Co_HCP.scf
  Got  31 Co_HCP.broyd1
  Got  32 Co_HCP.broyd2
  Got  47 Co_HCP.clmvaldn
  Got  48 Co_HCP.clmscdn
  Got  49 Co_HCP.clmcordn
  Got  51 Co_HCP.clmup
  Got  52 Co_HCP.clmdn
  Got  11 Co_HCP.clmsum
  Got  71 Co_HCP.dmatup
  Got  72 Co_HCP.dmatdn
  Got  73 Co_HCP.dmatud
  Got  74 Co_HCP.dmatup_old
  Got  75 Co_HCP.dmatdn_old
  Got  76 Co_HCP.dmatud_old
  filename of case.inc: Co_HCP.incup
  I/O Error code  31

without the above modifications Co_HCP.outputm has only one line

filename of case.inc: Co_HCP.incup

Seems it is trying to read Co_HCP.incup which is not there. The
initialization step produced only

 Co_HCP.inc      Co_HCP.inc_st

 and no incup or incdn.


I want to make sure if there is a bug in the setting of spin-polarized 
calculation setting in the latest release or it is compiler error.

Sahu



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