[Pw_forum] electric field

[Paolo Giannozzi]

On Tue, 2014-10-21 at 09:08 -0400, Nossa, Javier wrote:

> I am doing an optimization including an external electric field using
> the SVN pwscf.

I am not sure optimization with external electric fields has ever been
tested

Paolo

> 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
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222