[Pw_forum] error in routine electrons

[Vincenzo Verdolino]

Dear,

may be my issue is very very stupid and I apologize in advance if that's
the case. However, I'm facing with errors in electron routine in pw.x
Here is part of my input file

---------------------------------------------------------------------------------------------------------------
 /
 &system
    ibrav=  8, C=38.9305, A=7.02146, B=8.10768, cosAB=0.0, cosAC=0.0,
cosBC=0.0,
    nat= 48, ntyp= 2,
    ecutwfc = 80.0, ecutrho = 640.0,
    occupations='smearing', smearing='mv', degauss=0.04,
     nbnd = 800,
    nspin=2,
    starting_magnetization(1)= 0.6
    starting_magnetization(2)= -0.6
 /
 &electrons
    startingwfc='atomic'
    mixing_beta = 0.5
    mixing_mode='local-TF'
 /
 &IONS
 /
ATOMIC_SPECIES
 Fe1  1.  Fe.blyp-sp-hgh.UPF
 Fe2  1.  Fe.blyp-sp-hgh.UPF
ATOMIC_POSITIONS angstrom
Fe1      3.518939424   2.026921590   0.000988869
Fe1      3.518939424   6.080720000   0.000988869
Fe1      0.007610986   0.000000000   0.001020198
Fe1      0.007610986   4.053800000   0.001020198
Fe1      4.689502535   0.000000000   0.822644424
Fe1      4.689502535   4.053800000   0.822644424
Fe2      1.177991261   2.026921590   0.832755774
Fe2      1.177991261   6.080720000   0.832755774
Fe2      5.860544228   2.026921590   1.648750288
Fe2      5.860544228   6.080720000   1.648750288
...
...
...
K_POINTS automatic
4 4 1 1 1 1

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

I never had problems using PP Fe.pz-nd-rrkjus.UPF but I was benchmarking
several other NORMCONS and ULTRASOFT PP just for comparisons

Here is highlights of the output file you might need for give me your
opinion:

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

       bravais-lattice index     =            8
     lattice parameter (alat)  =      13.2686  a.u.
     unit-cell volume          =   14955.8332 (a.u.)^3
     number of atoms/cell      =           48
     number of atomic types    =            2
     number of electrons       =       768.00
     number of Kohn-Sham states=          800
     kinetic-energy cutoff     =      80.0000  Ry
     charge density cutoff     =     640.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.5000
     number of iterations used =            8  local-TF  mixing
     Exchange-correlation      = BLYP ( 1 3 1 3 0)
     EXX-fraction              =        0.00
     nstep                     =           50
...
...
...
     Starting from uniform charge
     Starting wfc are    0 atomic +  800 random wfc

     total cpu time spent up to now is      127.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     ethr =  1.00E-02,  avg # of iterations = 60.0

     negative rho (up, down):  0.622E+01 0.622E+01

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine electrons (1):
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
------------------------------------------------------------

Thnak you in advance

Vincenzo
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