Dear Gupta, Your ecutwfc is too small. Try with a larger value. *--* *All the best,* *Ashkan Shekaari* *Plasma Physics Research Center, **Science and Research Branch, * *I A U, **14778-93855 Tehran, Iran.* *0098 (933) 459 7122*
On Mon, Apr 18, 2016 at 9:47 PM, Vishal Gupta <[email protected]> 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 > 0.06108. After some time. the force started increasing monotonically. Ive > tried Gaussian broadening by using smearing=mv and tried degauss from 0.1 > to 4.0D0 but there isn't much change in the minimum of force. Also, I cant > change K-points or Ecut as both of them are already at best values. > The input file is > / > &SYSTEM > ibrav = 0, > nat = 40, > ntyp = 1, > ecutwfc = 12 , > occupations ='smearing' , > smearing='mv' > degauss = 0.05D0 , > > / > &ELECTRONS > mixing_beta = 0.3 , > mixing_mode='TF' , > 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 > <https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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