SEGSIGV using LDA+U and lowdin population with the regtest example

Valerio valerio... at unimore.it
Wed Feb 17 12:09:16 CET 2010


Hello everybody,
I tried to make a calculation with LDA+U, and first checked
one regtest input, namely H2O-uks-otcg-mulliken.inp in  the /tests/QS/
regtest-plus_u directory.
With mulliken pupulation I have no problem, If I use instead Lowdin
I got a  SIGSEGV - Segmentation violation.
Which can be the problem? could be due to optimization flags in the
compilation?
the output stops after

  ----------------------------------- OT
---------------------------------------

  Step     Update method      Time    Convergence         Total
energy    Change
 
------------------------------------------------------------------------------

  Total electronic density (r-space):          -7.9999969202
0.0000030798
  Total core charge density (r-space):          7.9999999539
-0.0000000461
  Total charge density (r-space):
0.0000030337
  Total charge density (g-space):
0.0000030337

did somebody tried LDA+U+lowdin in the last version of the code?
I am using the version dowloaded on 28 October 2009.
Regards,
Valerio



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