[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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