Dear Mahendra Jalkhediya, Please try to reduce mixing beta , degaouss or change pseudopotantial if possible.
Hope this work Regards Bahadir 2015-07-21 19:21 GMT+03:00 Mahendra Jalkhediya < jalkhediya.mahen...@gmail.com>: > I am relaxing the MoS2 super cell with adatom containing 28 atoms (1 K > atom, 9 Mo atoms, 18 S atoms ). I did simulation for vc-relax but the > simulation result is :-"convergence NOT achieved after *** iterations: > stopping". I tried it by changing different parameters but same problem > is coming. Here i am attaching the input file. Please check where I am > wrong. > > I tried it for " ecutwfc= 40, 70, 90 ecutrho= 400, 700, 900 cell_factor= > 2.5, 3.5. > > > Regards > Mahendra Jalkhediya > IIT Kanpur > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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