[Wien] TELNES and problem of SO

[Gavin Abo]

I can comment on 1, but not 2.

Do you have a "telnes3.def" file?  I believe the file is generated by "x 
telnes3 [-up|dn]" (unless you instead created it manually by hand for 
running "telnes3 telnes3.def").

There may be a small WIEN2k_11.1 bug in $WIENROOT/SRC_telne3/elnes.f.  I 
think it is supposed to print "telnes3.def" instead of "??" for the 
error message.  The parts of the code that seem relevant:

logical,parameter :: windows=.true.

if(windows) then
     errfn(1:14)='telnes3.error '
     deffn(1:12)='telnes3.def ' *! "telnes3.def" defined as "deffn"*
else
...

OPEN (1,FILE=DEFFN,STATUS='OLD',ERR=910) *! Jumps to 910 below when it 
cannot open telnes3.def*

READ (1,*,END=8001,ERR911) IUNIT,FNAME, STATUS,FORM *! "FNAME" seems to 
be defined here but skipped by 910 jump*

! TELNES3.def couldn't be opened
910 WRITE(ERRMSG,9000) FNAME *! Replace "FNAME" in this line by "DEFFN"?? *
CALL OUTERR('TELNES3',ERRMSG)
GOTO 999

On 4/7/2012 6:40 AM, bruce.tian wrote:
> Dear all:
>
> I have two questions:
>
> 1. When I calculated the ELNES of Ni why I always get the error: 
> 'TELNES3 - can't open definition 
> file????????????????????????????????????????'. In the whole 
> calculation there is no other error reported.
>
> 2. In DOS calculation When I include the SO in case.outputtup it can 
> be found 'EMAX reduced due to lower HIGHEST BAND-minimum
>  EMIN, DE, EMAX:  -0.50000   0.00200   0.45250'. The original EMAX is 
> set to be 3.5Ry. What is the problem? If I want to expand the energy 
> range of DOS what shall I do?
>
> Thanks!
> best regards
>
>
>
>
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