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: [email protected] <[email protected]>
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