[Wien] Optic program error for XMCD calculation of Fe3O4

[Gavin Abo]

Yes, the problem seems to come from more atoms/cell.

I haven't had a chance to look further into it.  However, the top part 
of Fe3O4.vspup looks like this:

      TOTAL SPHERICAL POTENTIAL IN MT SPHERES       4.ITERATION
      NORM:  V*R

    ATOMNUMBER =  1
    NUMBER OF LM  1


    VLM(R) FOR L  0   M= 0

-1.612208136723E+01-1.612505614265E+01-1.612625490565E+01-1.612617348723E+01
    ...

Looks like there are 5 read statements between lines 53 and 62 in 
SRC_optic/atpar_op.f:

       READ(17+is,2032) ISCF <- Believe this may be reading the scf 
ITERATION number
       READ(17+is,1980)       <- Believe this is for eating one of the 
two blank lines before VLM(R) FOR L 0   M= 0
       READ(17+is,2000) IDUMMY <- Believe this eats the line for VLM(R) 
FOR L  0   M= 0
       READ(17+is,2031) <- Believe this eats the blank line after VLM(R) 
FOR L  0   M= 0
       READ(17+is,iform1) ( VR(J), J=1,JRI(JATOM) )  <- Believe this is 
designed to read the values -1.612208136723E+01-1.612505614265E+01 ...

I'm not seeing what reads the "NORM:  V*R" and the other 4 lines.  
Currently, I don't know, but my guess is that either the vsp[up/dn] 
format outputted by lapw0 changed or vsp[up/dn] may need to be generated 
differently to get a compatibility format to the read statements in 
atpar_op.f for optic.

On 6/27/2018 2:34 AM, Peter Blaha wrote:
> Did you try bccFe ?? This runs for me (and I would like to get a hint 
> if the problem comes from more atoms/cell or if your optics is not 
> updated properly)
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