[Pw_forum] error in routine electrons

[Vincenzo Verdolino]

Dear, I played a little bit with all your hints. Let me paste here the
input file I ended up

-------------------------------

 &control
    pseudo_dir = '/users/verdoliv/espresso/pseudo/IronPseudo/',
    outdir='/scratch/rosa/verdoliv/AMMONIA/BLYP/K-BLYP-111/output',
    prefix='K-BLYP-111',
    title='K-BLYP-111',
    calculation='relax',
    ndw = 56,
 /
 &system
    ibrav=8, C=9.9305, A=7.02146, B=8.10768, cosAB=0.0, cosAC=0.0,
cosBC=0.0,
    nat=48, ntyp=1,
    ecutwfc=170.0, ecutrho=600.0,
    occupations='smearing', smearing='mv', degauss=0.03,
    nbnd=600,
    nspin=2,
    starting_magnetization(1)=0.6,
 /
 &electrons
    mixing_beta = 0.5 ,
    mixing_mode='local-TF',
 /
 &IONS
 /
ATOMIC_SPECIES
 Fe  1.  Fe.blyp-sp-hgh.UPF
ATOMIC_POSITIONS angstrom
Fe       2.349511589   0.000000000   1.659410852
Fe       2.348995034   0.000000000   4.141481374
Fe       1.178522751   2.026921590   3.314738148
Fe       1.177991261   2.026921590   0.832755774
Fe       3.518939424   2.026921590   0.000988869
Fe       4.690002440   0.000000000   3.305178762
Fe       4.689502535   0.000000000   0.822644424
Fe       5.860544228   2.026921590   1.648750288
Fe       5.860061772   2.026921590   4.131397439
Fe       3.520776646   2.026921590   2.482281387
Fe       0.007610986   0.000000000   0.001020198
Fe       0.007937803   0.000000000   2.483706264
Fe       2.349511590   0.000000000   6.624510850
Fe       2.348995030   0.000000000   9.106581370
Fe       1.178522750   2.026921590   8.279838150
Fe       1.177991260   2.026921590   5.797855770
Fe       3.518939420   2.026921590   4.966088870
Fe       4.690002440   0.000000000   8.270278760
Fe       4.689502530   0.000000000   5.787744420
Fe       5.860544230   2.026921590   6.613850290
Fe       5.860061770   2.026921590   9.096497440
Fe       3.520776650   2.026921590   7.447381390
Fe       0.007610990   0.000000000   4.966120200
Fe       0.007937800   0.000000000   7.448806260
Fe 2.349511589   4.053800000   1.659410852
Fe 2.348995034   4.053800000   4.141481374
Fe 1.178522751   6.080720000   3.314738148
Fe 1.177991261   6.080720000   0.832755774
Fe 3.518939424   6.080720000   0.000988869
Fe 4.690002440   4.053800000   3.305178762
Fe 4.689502535   4.053800000   0.822644424
Fe 5.860544228   6.080720000   1.648750288
Fe 5.860061772   6.080720000   4.131397439
Fe 3.520776646   6.080720000   2.482281387
Fe 0.007610986   4.053800000   0.001020198
Fe 0.007937803   4.053800000   2.483706264
Fe 2.349511590   4.053800000   6.624510850
Fe 2.348995030   4.053800000   9.106581370
Fe 1.178522750   6.080720000   8.279838150
Fe 1.177991260   6.080720000   5.797855770
Fe 3.518939420   6.080720000   4.966088870
Fe 4.690002440   4.053800000   8.270278760
Fe 4.689502530   4.053800000   5.787744420
Fe 5.860544230   6.080720000   6.613850290
Fe 5.860061770   6.080720000   9.096497440
Fe 3.520776650   6.080720000   7.447381390
Fe 0.007610990   4.053800000   4.966120200
Fe 0.007937800   4.053800000   7.448806260
K_POINTS automatic
 1 1 1 1 1 1

---------------------------------------------------------

SO letls see... It's a bulk systemthe cutof i guess is big enough (the ecut
of the density is set to 600...is it still low??) the degauss it's smaller
now (0.03)


The output now

    Initial potential from superposition of free atoms

     Starting from uniform charge
     Starting wfc are    0 randomized atomic wfcs

     total cpu time spent up to now is      156.8 secs

     per-process dynamical memory:    68.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=   170.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  8.0

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine broyden (1):
     factorization
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
------------------------------------------------------------------

any suggestion??


Thank you all

Vincenzo


On Mon, Jul 1, 2013 at 7:49 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On 07/01/2013 12:26 PM, Vincenzo Verdolino wrote:
>
> > Here is part of my input file
>
> Guess: It could be a combination of smearing set too high with the
> number of bands set too low.
>
> good work
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone:+33 (0)1 44275 084 / skype: paulatz
> www:  http://www-int.impmc.upmc.fr/~paulatto/
> mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5
>
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