[Pw_forum] problem with vc-relax

[Olga Sedelnikova]

Dear All,
I have a problem with 'vc-relax' option for graphene. I have used david and
cg diagonalization proceedures, different types of smearing and ion and cell
dynamics but all calculations were crashed.
One of my input file:

&CONTROL
     calculation = 'vc-relax',
     prefix = 'graphene',
     restart_mode='from_scratch'
     tstress=.true.,
     tprnfor=.true.,
     nstep=45,
      etot_conv_thr = 1.0E-4 ,
      forc_conv_thr = 1.0D-3 ,
      max_seconds = 36000 ,
      dt = 100,
   /
&SYSTEM
     ibrav = 4,
     celldm(1)= 4.64833
     celldm(3)=5.447621
               nat = 2,
               ntyp = 1,
               ecutwfc = 18.0,
               nbnd =8,
     occupations='smearing'
     smearing = 'mv'
     degauss = 0.005
       /
&ELECTRONS
     conv_thr = 1.0d-7
     electron_maxstep = 70
     diagonalization='cg'
   /
&IONS
     ion_dynamics='damp'
/
&CELL
    cell_dynamics = 'damp-w' ,
    press=0.00 ,
    wmass=0.0015 ,
/

ATOMIC_SPECIES
     C   12.01100 C.pz-vbc.UPF
ATOMIC_POSITIONS crystal
    C      0.00000000    0.00000000    0.50000000
    C      0.33333333    0.66666666    0.50000000
K_POINTS {automatic}
   6 6 6 0 0 0
Inthis cause:

from electrons : error #         1
     charge is wrong
Maybe somebody has already dealed with this problem and can advice the
correct options for graphene.
Any suggestion will be appreciated.

-- 
Best wishes,
Olga Sedelnikova
Nikolaev Institute of Inorganic Chemistry of SB RAS
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