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<DIV dir=ltr>Dear all,<BR><BR>I am wanting to get the Dos of silicene under the effect of an<BR>external electric field. I have done the scf calculations without<BR>electric field , then again did the scf calculation with an electric<BR>field included in the z-direction (with value 0.008ua). But the<BR>convergence is not achieved and it stopped after 100 iterations and<BR>giving it this message:<BR><BR>"convergence NOT achieved after 100 iterations: stopping"<BR><BR>You will find below in file for the scf calculation when an<BR>electric field is applied:<BR> &control<BR> calculation = 'scf'<BR> restart_mode='from_scratch',<BR> prefix='Si11ca00E0.008',<BR> lelfield=.true.,<BR> nberrycyc=3<BR> gdir=3<BR> pseudo_dir ='/home/siham/Desktop/espresso-5.0.1-GPU/pseudo',<BR> outdir='/home/siham/Desktop/espresso-5.0.1-GPU/tmp'<BR> /<BR> &system<BR> ibrav= 4,<BR> celldm(1)=7.3103,<BR> celldm(3)= 5,<BR> nat= 2, ntyp= 1,<BR> ecutwfc = 50.0,<BR> ecutrho =370.0<BR> nbnd = 12,<BR> /<BR> &electrons<BR> conv_thr = 1.0d-8<BR> mixing_beta = 0.2<BR> efield_cart(1)=0.d0, efield_cart(2)=0.d0, efield_cart(3)=0.008d0<BR> /<BR> &ions<BR> /<BR>ATOMIC_SPECIES<BR> Si 28.086 Si.pbe-rrkj.UPF<BR>ATOMIC_POSITIONS (Angstrom)<BR> Si 0.000000000 0.000000000 2.001457804<BR> Si -0.000000019 2.233446401 2.447251213<BR>K_POINTS {automatic}<BR>10 10 1 1 1 1<BR>Thanks in advance<BR><BR></DIV>
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