[QE-users] vc -relax

[Sabike Ghasemi]

hello all, 
i am trying to apply electric field with saw-tooth like potential to bilayer graphene. but i face with problem in relaxing coordinates and lattice parameters. it doesnt converged. 
please help me. my input file is: 
&CONTROL 
calculation = 'vc-relax' , 
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-3 , 
tstress = .true. , 
tprnfor = .true. , 
tefield = .true. , 
dipfield=.true., 
/ 
&SYSTEM 
ibrav = 4, 
celldm(1) = 4.6487259319, 
celldm(3) = 10.162601626, 
nat = 4, 
ntyp = 1, 
ecutwfc = 30 , 
ecutrho = 180 , 
occupations = 'smearing' , 
degauss = 0.0100 , 
smearing = 'gaussian' , 
input_dft = 'vdW-DF' , 
edir = 3 , 
emaxpos = 0.7833 , 
eopreg = 0.2167 , 
eamp = 0.019447 , 
/ 
&ELECTRONS 
electron_maxstep = 200, 
conv_thr = 1.0d-6 , 
mixing_mode = 'plain' , 
mixing_beta = 0.3 , 
diagonalization = 'cg' , 
/ 
&IONS 
ion_dynamics = 'bfgs' , 
/ 
&CELL 
cell_dynamics = 'bfgs' , 
cell_factor = 5d0 , 
/ 
ATOMIC_SPECIES 
C 12.01100 C.blyp-mt.UPF 
ATOMIC_POSITIONS crystal 
C 0.333333330 0.666666660 0.5666 
C 1.000000000 0.000000000 0.5666 
C 0.666666660 0.333333330 0.4334 
C 1.000000000 0.000000000 0.4334 
K_POINTS automatic 
16 16 1 0 0 0 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181002/d8acb7d5/attachment.html>