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.
--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WWW:
http://info.tuwien.ac.at/theochem/
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