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<body class='hmmessage'><div dir='ltr'>Dear all<FONT style="FONT-SIZE: 12pt" size=3>,<BR></FONT><BR><FONT size=3>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:<BR></FONT><BR><FONT size=3><BR></FONT><BR><I><FONT size=3>"total cpu time spent up to now is 20409.6 secs </FONT></I><BR><I></I><I><FONT size=3></FONT></I><BR><I></I><I><FONT size=3>total energy = -64.27063591 Ry </FONT></I><BR><I></I><I><FONT size=3>Harris-Foulkes estimate = -62.93460760 Ry </FONT></I><BR><I></I><I><FONT size=3>estimated scf accuracy < 0.00003422 Ry </FONT></I><BR><I></I><I><FONT size=3></FONT></I><BR><I></I><I><FONT size=3>End of self-consistent calculation </FONT></I><BR><I></I><I><FONT size=3></FONT></I><BR><I></I><I></I><FONT size=3><I>convergence NOT achieved after 800 iterations: stopping"</I><BR></FONT><BR><FONT size=3><BR></FONT><BR><FONT size=3><BR></FONT><BR><FONT size=3>You will find below in file for the scf calculation when an electric field is applied:</FONT><BR><FONT size=3>&control </FONT><BR><FONT size=3>calculation='scf' </FONT><BR><FONT size=3>restart_mode='from_scratch', </FONT><BR><FONT size=3>prefix='elec0.08', </FONT><BR><FONT size=3>lelfield=.true., </FONT><BR><FONT size=3>nberrycyc=3 </FONT><BR><FONT size=3>pseudo_dir ='/home/siham/Desktop/espresso-5.0.1-GPU/pseudo', </FONT><BR><FONT size=3>outdir='/home/siham/Desktop/espresso-5.0.1-GPU/tmp' </FONT><BR><FONT size=3>/ </FONT><BR><FONT size=3>&system </FONT><BR><FONT size=3>ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1, </FONT><BR><FONT size=3>ecutwfc = 20.0 </FONT><BR><FONT size=3>/ </FONT><BR><FONT size=3>&electrons </FONT><BR><FONT size=3>electron_maxstep=800, </FONT><BR><FONT size=3>diagonalization='david', </FONT><BR><FONT size=3>conv_thr = 1.0d-8, </FONT><BR><FONT size=3>mixing_beta = 0.5, </FONT><BR><FONT size=3>startingwfc='random', </FONT><BR><FONT size=3>efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.008d0 </FONT><BR><FONT size=3>/ </FONT><BR><FONT size=3>ATOMIC_SPECIES </FONT><BR><FONT size=3>Si 28.086 Si.pbe-rrkj.UPF </FONT><BR><FONT size=3>ATOMIC_POSITIONS </FONT><BR><FONT size=3>Si -0.125 -0.125 -0.125 </FONT><BR><FONT size=3>Si 0.375 0.375 -0.125 </FONT><BR><FONT size=3>Si 0.375 -0.125 0.375 </FONT><BR><FONT size=3>Si -0.125 0.375 0.375 </FONT><BR><FONT size=3>Si 0.125 0.125 0.125 </FONT><BR><FONT size=3>Si 0.625 0.625 0.125 </FONT><BR><FONT size=3>Si 0.625 0.125 0.625 </FONT><BR><FONT size=3>Si 0.125 0.625 0.625 </FONT><BR><FONT size=3>K_POINTS {automatic} </FONT><BR><FONT size=3>3 3 7 0 0 0</FONT><BR><BR><BR><FONT style="FONT-SIZE: 12pt" size=3>Thanks in advance</FONT><BR><BR>
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