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<body class='hmmessage'><div dir='ltr'>Dear QE Users,<br><br>I want to apply Ext. Electric Field (of magnitude 15.2 meV/A) to any<br>2D system (e.g., graphene in this case) but I have doubt in my input file. Please<br>correct me if there is anything wrong in the following input file as I<br>am getting wrong results. <br><br><br>&control<br> calculation='scf',<br> restart_mode='from_scratch',<br> prefix='Grap',<br> pseudo_dir = '/home/../espresso-4.3.2/pseudo/',<br> outdir='t/',<br> tefield=.TRUE.<br> dipfield=.TRUE.<br> tstress = .true.<br> /<br>&system<br> ibrav = 4,<br> celldm(1) = 4.65, celldm(3) = 6.09,<br> nat= 2, ntyp= 1,<br> ecutwfc = 60,<br> ecutrho =600,<br> edir = 3,<br> eamp = 2.236396873d-4,<br> emaxpos = 0.5,<br> eopreg = 0.1,<br> occupations='smearing', smearing=' gaussian', degauss=0.003,<br> nosym = .false.,<br>/<br>&electrons<br> mixing_beta = 0.3<br> conv_thr = 1.0d-9<br>/<br>ATOMIC_SPECIES<br>C 12.0107 C.pbe-van_ak.UPF<br>ATOMIC_POSITIONS {crystal}<br>C 0.00000000 0.00000000 0.50000000<br>C 0.66666667 0.33333333 0.50000000<br>K_POINTS AUTOMATIC<br>12 12 1 0 0 0<br><br><br><br>Thank you in advance.<br>--<br>Kind Regards,<br>*Shahid Sattar*<br>Ph. D. Student<br>Material Science and Engineering (MSE)<br>King Abdullah University of Science and Technology*<br> </div></body>
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