[Wien] Possible bug in lapw2 for parallel LDA+U/SO ?
martin at ruby.chemie.uni-freiburg.de
Mon Oct 21 11:29:17 CEST 2013
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
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.
Dr. Martin Kroeker martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
More information about the Wien