[Pw_forum] error in routine electrons

[Giuseppe Mattioli]

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   
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