[Pw_forum] error message during phonon calc.

[Eyvaz Isaev]

Dear Dariusz, 

I can suggest that it is due to "tetrahedra". I did
the same calculations and there was no problem using 
"smearing". In this case you should use more fine
k-points mesh.

Regards,
Eyvaz.

--- Dariusz Chrobak <dchrobak at us.edu.pl> wrote:
> Dear PWSCF users,
> I'm trying to calculate the phonon frequenties at
> some q-points for Ni FCC.
> 
> The following information appears at the start of
> the ph.x run:
> 
> 
>      nbndx  =    15  nbnd   =    15  natomwfc =    
> 6  npwx   =     211
>      nelec  =   10.00 nkb   =    18  ngl    =    
> 110
>   warning: negative or imaginary core charge   
> -0.000017    0.000000
>  
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from phq_setup : error #        -1
>      occupation numbers probably wrong
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      phonons of ni at 
> Gamma                                               
>     
> 
> Can I ignore this message?
> 
> 
> My input files are as bellow:
> 
> 
> ni.in :
> 
>  &control
>     calculation='scf'
>     prefix='ni',
>     pseudo_dir = '/home/pwscf/pseudo//'
>  /
>  &system
>     ibrav=2, celldm(1) =6.66, nat=1, ntyp=1,
>     nspin = 2,  starting_magnetization(1)=1.0,
>     ecutwfc =30.0, ecutrho = 288.0, nbnd=15,
>     occupations='tetrahedra'
>  /
>  &electrons
>     conv_thr=1.0D-6,
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Ni 58.69 NiUS.RRKJ3.UPF
> ATOMIC_POSITIONS
>  Ni 0.0 0.0 0.0
> K_POINTS {automatic}
>  8 8 8 0 0 0
> 
> ni.phG.in :
> 
> phonons of ni at Gamma
>  &inputph
>   tr2_ph=1.0d-14,
>   prefix='ni',
>   amass(1)=58.69,
>   fildyn='ni.dynG',
>  /
> 0.0 0.0 0.0
> 
> 
> Best regards
> Dariusz Chrobak
> 
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