[Pw_forum] error in finite electric field

[hongkien]

Dear all,

    I have beening calculating the ferroelectic properties of BaTiO3
under finite electric field, but in the scf cycle the code always
crashed without giving any suggestions.I found the related error in the
output file like this:

iteration #  1     ecut=    35.00 Ry     beta=0.30
     Davidson diagonalization with overlap
  error hepsiher: translated G=  0.291666666666667
0.583333333333333     
  0.000000000000000E+000  with crystal coordinates           0
1
           0  corresponds to ng=           6  but G(ng)=
0.000000000000000E+000
   1.00000000000000       0.000000000000000E+000
  probably because G_par is NOT a reciprocal lattice vector 
  Possible choices as smallest  G_par:
  i=           1    G=  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000
  i=           2    G=  0.000000000000000E+000  0.000000000000000E+000
 -0.986981711228891     
  i=           3    G=  0.000000000000000E+000  0.000000000000000E+000
  0.986981711228891     
.......

I have tried different Kponts structure and the diagonalization
methods,but failed. Is it a pseudopotential problem? It will be very
appreciated for any suggestion about this. Thank you in advance.

My input file was pasted here:
&control
calculation='scf'
restart_mode='restart'
prefix='bto',
verbosity='high',
pseudo_dir='./',
outdir='./',
gdir=3,
nppstr=7,
lelfield=.true.,
nberrycyc=3,
/
 &system
ibrav= 6, 
celldm(1)= 7.6153, 
celldm(3)= 1.01319, 
nat= 5, 
ntyp= 3,
lda_plus_u=.true. 
Hubbard_U(2)=4.3
ecutwfc= 35.0,
nosym=.true
/
 &electrons
mixing_beta=0.3,
conv_thr= 1e-8,
efield=0.001,
startingwfc='random'
/
ATOMIC_SPECIES
Ba  137.327  Ba.pbe-nsp-van.UPF
Ti  47.88  Ti.pbe-sp-van_ak.UPF
O   15.999     O.pbe-van_ak.UPF
ATOMIC_POSITIONS  {crystal}
Ba  0.00000     0.00000     0.00000
Ti  0.50000   0.50000   0.50000
O   0.50000   0.50000   0.00000
O   0.00000     0.50000   0.50000
O   0.50000   0.00000     0.50000
K_POINTS  
16
 0.0  0.0   0.0   1
 0.0  0.25  0.0   1
 0.0  0.50  0.0   1
 0.0  0.75  0.0   1
 0.25 0.0   0.0   1
 0.25 0.25  0.0   1
 0.25 0.50  0.0   1
 0.25 0.75  0.0   1
 0.50 0.0   0.0   1
 0.50 0.25  0.0   1
0.50 0.50  0.0   1
 0.50 0.75  0.0   1
 0.75 0.0   0.0   1
 0.75 0.25  0.0   1
 0.75 0.50  0.0   1
 0.75 0.75  0.0   1


Hongkien Feng

physcis department,
Beijing University of aeronautics & astronautics