Dear Vishal Gupta,
Your cut-off energy looks _very_ low, no matter which elements/pseudo
potentials you do employ. Probably your system becomes metallic upon the
relaxation, so I would include some kind of broadening of the occupation
numbers, in addition possibly using the mixing mode 'local-TF', if you
have vacuum in your system.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Thu, 31 Mar 2016, Vishal Gupta wrote:
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 :- [email protected]
RMML, IIT Ropar
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