[QE-users] electric field

Sabike Ghasemi s.ghasemi at du.ac.ir
Sat Sep 15 01:21:31 CEST 2018


hello 
i want to apply electric field to bilayer graphene. i am confused why do not have my output fermi energy? 
input is : 

&CONTROL 
calculation = 'scf' , 
restart_mode = 'from_scratch' , 
wf_collect = .true. , 
outdir = './out' , 
wfcdir = './out' , 
pseudo_dir = './' , 
verbosity = 'high' , 
etot_conv_thr = 1.0D-6 , 
forc_conv_thr = 1.0D-2 , 
tstress = .true. , 
tprnfor = .true. , 
lelfield=.true., 
nberrycyc=3 , 
gdir=3 , 
nppstr=1 , 
/ 
&SYSTEM 
ibrav = 4, 
celldm(1) = 4.511848446, 
celldm(3) = 9.462870616, 
nat = 4, 
ntyp = 1, 
ecutwfc = 30 , 
ecutrho = 180 , 
input_dft = 'vdW-DF' , 
occupations = 'fixed' , 
degauss = 0.02 , 
smearing = 'methfessel-paxton' , 

/ 
&ELECTRONS 
electron_maxstep = 200, 
conv_thr = 1.0D-6 , 
startingwfc = 'atomic+random' , 
mixing_beta = 0.3 , 
diagonalization = 'cg' , 
efield_cart(1) = 0.d0, 
efield_cart(2) = 0.d0, 
efield_cart(3) = 0.019447d0, 
/ 

ATOMIC_SPECIES 
C 12.00000 C.blyp-mt.UPF 
ATOMIC_POSITIONS (crystal) 
C 0.333333330 0.666666660 0.572649573 
C 1.000000000 0.000000000 0.572649573 
C 0.666666660 0.333333330 0.427350427 
C 1.000000000 0.000000000 0.427350427 
K_POINTS automatic 
12 12 1 0 0 0 

please help me. 
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