I think the Ecut is small. Did you test the its convergence to total energy? Otherwise, your large electric field maybe lead to the convergence harder. Try large Ecut and small field, good luck!
在2014-10-21 18:11:15，[email protected]写道： 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 800 iterations and giving it this message: "total cpu time spent up to now is 20409.6 secs total energy = -64.27063591 Ry Harris-Foulkes estimate = -62.93460760 Ry estimated scf accuracy < 0.00003422 Ry End of self-consistent calculation convergence NOT achieved after 800 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='elec0.08', lelfield=.true., nberrycyc=3 pseudo_dir ='/home/siham/Desktop/espresso-5.0.1-GPU/pseudo', outdir='/home/siham/Desktop/espresso-5.0.1-GPU/tmp' / &system ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1, ecutwfc = 20.0 / &electrons electron_maxstep=800, diagonalization='david', conv_thr = 1.0d-8, mixing_beta = 0.5, startingwfc='random', efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.008d0 / ATOMIC_SPECIES Si 28.086 Si.pbe-rrkj.UPF ATOMIC_POSITIONS Si -0.125 -0.125 -0.125 Si 0.375 0.375 -0.125 Si 0.375 -0.125 0.375 Si -0.125 0.375 0.375 Si 0.125 0.125 0.125 Si 0.625 0.625 0.125 Si 0.625 0.125 0.625 Si 0.125 0.625 0.625 K_POINTS {automatic} 3 3 7 0 0 0 Thanks in advance
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