[Pw_forum] vc_relax calc. stopped converging

[Vishal Gupta]

Hi all,
I've been running a vc_relax calculation on a 40 atom system. The
calculation worked fine for some cycles. The total force had come down to
0.108. After some time. the force started increasing and it increased to
0.2 and now the iterations don't converge even in 400 steps.
The CELL parameters are :-
[&Ions/]
/
&CELL
cell_dynamics= 'damp-w' ,
cell_dofree='xy' ,
/
P.S. Ive tried doing it with 'damp-pr' also but the same problem persists.
Please tell me where am I making the mistake.
Thank You.
Best Regards,
Vishal Gupta

B.Tech. 3rd year Mechanical
Indian Institute of Technology Ropar
Rupnagar (140001), Punjab, India.
Email :- vishal.gupta at iitrpr.ac.in
RMML, IIT Ropar
<https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people>
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