[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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