Dear mahendra Do you use mixing mode=`local-TF` ? If you deal with a mono layer you have to use that in &electron card
Set ecutrho 5 times of ecutwfc. If these not work reduce mixing beta value. Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 On Jul 21, 2015 8:51 PM, "Mahendra Jalkhediya" < [email protected]> wrote: > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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