[Pw_forum] error in routine electrons

[Vincenzo Verdolino]

Dear Giuseppe,

thank you so much. I was sure that the problem was something really
"stupid" and I was not taking enough attention and the output file war not
giving any warning. Thank you again

Vincenzo


On Mon, Jul 1, 2013 at 12:55 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Vincenzo
>
> >     ecutwfc = 80.0, ecutrho = 640.0,
>
> The Hartwigsen-Goedecker-Hutter (hgh) pseudopotentials are norm-conserving
> ones. The ecutrho value should be automatically fixed at 4*ecutwfc (there
> used to be a warning in the pw output). On the other hand, hgh potential
> are often VERY hard. It seems that this one has 3s and 3p semicore states in
> valence. I would not be surprised if it requires an ecutwfc higher than
> 150 Ry. The poor 80 Ry basis set may be the reason of the complaint which
> stops the program.
>
> HTH
>
> Giuseppe
>
> On Monday 01 July 2013 12:26:13 Vincenzo Verdolino wrote:
> > 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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>
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM)
>    Tel + 39 06 90672836 - Fax +39 06 90672316
>    E-mail: <giuseppe.mattioli at ism.cnr.it>
>    ResearcherID: F-6308-2012
>
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