[Wien] Possible bug in lapw2 for parallel LDA+U/SO ?

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Oct 21 15:25:23 CEST 2013

Yes, I agree, this must be "3".

Please note, that the dmat-files from lapw2 will be uncorrect (except 
for Gamma-only or FBZ k-meshes. The dmats from lapw2 are therefore not 
used, but I agree, it could lead to a stupid crash in sumpara if you do 
it for f-electrons.

On 10/21/2013 11:29 AM, Martin Kroeker wrote:
> Is it just me, or does the l2main.F of wien2k.13 contain a copy/paste
> error where the header lines for the individual atoms in the case.dmatup*
> files are written:
> Starting from around line 1550, there are three "if" blocks governing
> the output for the cases lorb_atom(jatom,1), lorb_atom(jatom,2) and
> lorb_atom(jatom,3).
> In the third case, starting line 1585, we have the WRITE(22,7102) in
> line 1596 output the same flag value "2" as appropriate for the (jatom,2)
> case of the preceding block.
> Surely there must be a "3" here ?
> The net effect seen is that sumpara reads only half of the values for the
> first atom (25 as appropriate for flag value 2) and subsequently aborts as
> it expects to read the integer number of the next atom but is still in the
> middle of the complex data block of the preceding one.


Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 

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