[Pw_forum] Electric Field for 2D systems

[Shahid Sattar]

Dear QE Users,

I want to apply Ext. Electric Field (of magnitude 15.2 meV/A) to any
2D system (e.g., graphene in this case) but I have doubt in my input file. Please
correct me if there is anything wrong in the following input file as I
am getting wrong results. 


&control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='Grap',
    pseudo_dir = '/home/../espresso-4.3.2/pseudo/',
    outdir='t/',
    tefield=.TRUE.
    dipfield=.TRUE.
    tstress = .true.
 /
&system
    ibrav = 4,
    celldm(1) = 4.65, celldm(3) = 6.09,
    nat= 2, ntyp= 1,
    ecutwfc = 60,
    ecutrho =600,
    edir = 3,
    eamp = 2.236396873d-4,
    emaxpos = 0.5,
    eopreg = 0.1,
    occupations='smearing', smearing=' gaussian', degauss=0.003,
    nosym = .false.,
/
&electrons
    mixing_beta = 0.3
    conv_thr =  1.0d-9
/
ATOMIC_SPECIES
C    12.0107    C.pbe-van_ak.UPF
ATOMIC_POSITIONS {crystal}
C  0.00000000  0.00000000 0.50000000
C  0.66666667  0.33333333 0.50000000
K_POINTS AUTOMATIC
12 12 1 0 0 0



Thank you in advance.
--
Kind Regards,
*Shahid Sattar*
Ph. D. Student
Material Science and Engineering (MSE)
King Abdullah University of Science and Technology*
 		 	   		  
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