[Pw_forum] electric field

[Nossa, Javier]

Hi,
I am doing an optimization including an external electric field using the
SVN pwscf.
I am getting the following error after the first iteration of the second
scf geometry:
     extrapolated charge  192.39606, renormalised to  189.00000
 Atomic wfc used for LDA+U Projector are NOT orthogonalized
     total cpu time spent up to now is    22601.5 secs
     per-process dynamical memory:   718.8 Mb
     Self-consistent Calculation
     iteration #  1     ecut=   100.00 Ry     beta=0.30
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine gk_sort (1):
     array gk out-of-bounds
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...



Here is my input file:
&control
   prefix='job',
   calculation = "vc-relax",
   restart_mode = 'from_scratch',
   verbosity = 'high',
   tstress = .true.,
   tprnfor = .true.,
   nstep = 100,
   etot_conv_thr = 1.0d-6,
   forc_conv_thr = 1.0d-5,
   iprint = 1,
   max_seconds = 432000, ! 5 days
   lelfield=.true.,
   nberrycyc=1,
 /
&system
    ibrav= 6,
    celldm(1)=15.8610666,
    celldm(3)= 1.0139966,
    nat=  39,
    ntyp= 4,
    input_dft=wc
    !nbnd = 220, !189 electrons,
    ecutwfc = 100.0,
    !occupations='smearing', smearing='gauss', degauss=0.003,
    !occupations='tetrahedra',
    nspin=2,
    tot_magnetization= 5.0,
    !starting_magnetization(1)= 0.0,
    !starting_magnetization(2)= 0.0,
    !starting_magnetization(3)= 0.0,
    !starting_magnetization(4)= 1.0,
    lda_plus_u = .true.,
    Hubbard_U(4)=6,
    Hubbard_J0(4)=0.6,
    !U_projection_type='file'
    starting_ns_eigenvalue(1,1,4)=1.d0,
    starting_ns_eigenvalue(2,1,4)=1.d0,
    starting_ns_eigenvalue(3,1,4)=1.d0,
    starting_ns_eigenvalue(4,1,4)=1.d0,
    starting_ns_eigenvalue(5,1,4)=1.d0,
    starting_ns_eigenvalue(1,2,4)=0.d0,
    starting_ns_eigenvalue(2,2,4)=0.d0,
    starting_ns_eigenvalue(3,2,4)=0.d0,
    starting_ns_eigenvalue(4,2,4)=0.d0,
    starting_ns_eigenvalue(5,2,4)=0.d0,
/
&electrons
    conv_thr =  1.0d-7
    electron_maxstep=300,
    mixing_beta=0.3,
    startingwfc='random'
    efield_cart(1)=0.0000027,efield_cart(2)=0.d0,efield_cart(3)=0.d0
    !efield_phase='read'
/
 &IONS
 /
 &CELL
   cell_dynamics = 'bfgs',
/
ATOMIC_SPECIES
...
ATOMIC_POSITIONS {crystal}
...
K_POINTS {automatic}
4 4 4 0 0 0


My job script:
mpirun -np 64 /u/home/jnossa/PRO/svnespresso-5.1/bin/pw.x <pw.opt.in>
printopt


I reduced the kpoits grid to 2x2x2 but got the same error.
how can I solve this problem?

Thanks.

-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jnossa at carnegiescience.edu <dappleby at ciw.edu>
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