[QE-users] vc-relax

[Sabike Ghasemi]

dear all 
i want to relax atomic coordinates and lattic constants for graphene bilayer. but it dosen't converge. 
input file is: 


&CONTROL 
title = GRAPHENEBILAYER , 
calculation = 'vc-relax' , 
restart_mode = 'from_scratch' , 
wf_collect = .true. , 
outdir = './out' , 
wfcdir = './out' , 
pseudo_dir = './' , 
prefix = 'GBI' , 
verbosity = 'high' , 
etot_conv_thr = 1.0D-4 , 
forc_conv_thr = 1.0D-4 , 
tstress = .true. , 
tprnfor = .true. , 
/ 
&SYSTEM 
ibrav = 4, 
celldm(1) = 4.648726, 
celldm(3) = 9.512195384, 
nat = 4, 
ntyp = 1, 
ecutwfc = 50 , 
ecutrho = 500 , 
nosym = .false. , 
occupations = 'smearing' , 
degauss = 0.002 , 
smearing = 'gaussian' , 
/ 
&ELECTRONS 
electron_maxstep = 200, 
conv_thr = 1.0D-6 , 
mixing_beta = 0.3 , 
diagonalization = 'david' , 
/ 
&IONS 
ion_dynamics = 'bfgs' , 
/ 
&CELL 
cell_dynamics = 'bfgs' , 
cell_factor = 2.D0 , 
cell_dofree = '2Dxy' , 
/ 
ATOMIC_SPECIES 
C 12.00000 C.blyp-mt.UPF 
ATOMIC_POSITIONS crystal 
C 0.333333330 0.666666660 0.572649573 
C 1.000000000 0.000000000 0.572649753 
C 0.666666660 0.333333330 0.427350427 
C 1.000000000 0.000000000 0.427350427 
K_POINTS automatic 
16 16 1 0 0 0 


best, 
sabike 
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