Well, this is not an expert opinion, but I faced similar problem when I tried to simulate the band structure of graphene on BN under external electric field, and my experience is: startingwfc = 'random' solved the problem.
Hope it would work for you too. On Sat, Jan 10, 2015 at 11:41 PM, siham Sadki <sdk.si...@hotmail.com> wrote: > > > Dear all, > > I am wanting to get the Dos of silicene under the effect of an > external electric field. I have done the scf calculations without > electric field , then again did the scf calculation with an electric > field included in the z-direction (with value 0.008ua). But the > convergence is not achieved and it stopped after 100 iterations and > giving it this message: > > "convergence NOT achieved after 100 iterations: stopping" > > You will find below in file for the scf calculation when an > electric field is applied: > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='Si11ca00E0.008', > lelfield=.true., > nberrycyc=3 > gdir=3 > pseudo_dir ='/home/siham/Desktop/espresso-5.0.1-GPU/pseudo', > outdir='/home/siham/Desktop/espresso-5.0.1-GPU/tmp' > / > &system > ibrav= 4, > celldm(1)=7.3103, > celldm(3)= 5, > nat= 2, ntyp= 1, > ecutwfc = 50.0, > ecutrho =370.0 > nbnd = 12, > / > &electrons > conv_thr = 1.0d-8 > mixing_beta = 0.2 > efield_cart(1)=0.d0, efield_cart(2)=0.d0, efield_cart(3)=0.008d0 > / > &ions > / > ATOMIC_SPECIES > Si 28.086 Si.pbe-rrkj.UPF > ATOMIC_POSITIONS (Angstrom) > Si 0.000000000 0.000000000 2.001457804 > Si -0.000000019 2.233446401 2.447251213 > K_POINTS {automatic} > 10 10 1 1 1 1 > Thanks in advance > > ------------------------------ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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