Hi all,
I've been running a vc_relax calculation on a 40 atom system. The
calculation works fine for some cycles. The total force had come down to
0.108. After some time. the force started increasing and now the iterations
don't converge even in 400 steps. The input file is
/
&SYSTEM
ibrav = 0,
nat = 40,
ntyp = 1,
ecutwfc = 12 ,
/
&ELECTRONS
mixing_beta = 0.3 ,
diagonalization = 'david' ,
electron_maxstep = 200 ,
/
[&Ions/]
/
&CELL
cell_dynamics= 'sd' ,
cell_dofree='xy' ,
/
CELL_PARAMETERS angstrom
22.265358047804796 0.000000000000000 0.000000000000000
0.000000000000000 11.131216979724510 0.000000000000000
0.000000000000000 0.000000000000000 10.000000000000000
P.S. Ive tried changing cell dynamics to 'damp-pr' , 'sd' and 'damp-w', but
the same problem persists.
Can anybody Please help me identifying the mistake ?
Thank You.
Best Regards,
Vishal Gupta
B.Tech. 3rd year Mechanical
Indian Institute of Technology Ropar
Rupnagar (140001), Punjab, India.
Email :- vishal.gu...@iitrpr.ac.in
RMML, IIT Ropar
<https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people>
_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
