Dear Mahendra Jalkhediya I have reached converged end(espresso-5.2.0 , in 38 iterations) in your input file by changing these parameter: starting_magnetization = 0.1D0 *to* starting_magnetization(2) = 0.1D0, smearing='gaussian'* to* smearing='mp', mixing_beta = 0.5D0 *to* mixing_beta = 0.3D0 and reduce ecut=30, ecurho=300,
i am attaching the input file. Regards Bahadir Salmankurt 2015-07-22 8:37 GMT+03:00 ashkan shekaari <sheka...@gmail.com>: > 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" < > jalkhediya.mahen...@gmail.com> 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 >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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