[Wien] :WARNING you might have inconsistent Forces/Energies
Ravindran Ponniah
ravindran.ponniah at kjemi.uio.no
Tue Feb 12 16:20:21 CET 2008
Dear All,
I have problem in doing structural relaxation using wien2k_08. I am
getting the error message
##
:WARNING you might have inconsistent Forces/Energies
##
for certain volume (random) and/or magnetic configuration (i.e. job crash
without structural optimization). This is happening for different
chemical compositions irrespective of the starting potential, k-mest, Rkmax,
sphere radii. Most of the cases it is happening after a few structural
relaxation step. As I am getting electronic minimization smoothly within
few scf cycle, I thought that I should reduce the -fc from default 1.0
mRy/a.u. to even smaller value inorder to have sufficiently converged
forces bettween different structural relaxation step. Unfortunately still
I have such problems.
As this is persist irrespective of the computational variables, I am
unable to resolve this problem. So, either I have to abondon the project or I
should try some other softwares for structural relaxation.
I have used WIEN code around 10 years back to do structural relaxations
and that time I never had such problem. Do you know how to
avoid the above error message to relax structures using wien2k?
Best regards
Ravi
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