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 :- vishal.gu...@iitrpr.ac.in RMML, IIT Ropar <https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people>
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