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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