[Pw_forum] Warning message - negative or imaginary core charge

[Eyvaz Isaev]

Dear Aloysius,

Go ahead. It is just warning. I see now you are using
gaussian broadening which is more safely in your case.

Bests,
Eyvaz.
 
--- Aloysius Soon Sze Lok <a.soon at auckland.ac.nz>
wrote:
> Dear all,
> I'm running a slab calculation on Cu2O and found
> this warning message:
> 
>      number of k points=   13  gaussian broad.
> (ryd)=  0.0070     ngauss =   0
>                        cart. coord. in units 2pi/a_0
>         k(   1) = (   0.0000000   0.0000000  
> 0.0000000), wk =   0.0800000
>         k(   2) = (   0.0000000   0.2309401  
> 0.0000000), wk =   0.1600000
>         k(   3) = (   0.0000000   0.4618802  
> 0.0000000), wk =   0.1600000
>         k(   4) = (   0.2000000   0.3464102  
> 0.0000000), wk =   0.1600000
>         k(   5) = (   0.2000000   0.5773503  
> 0.0000000), wk =   0.1600000
>         k(   6) = (  -0.2000000   0.1154701  
> 0.0000000), wk =   0.1600000
>         k(   7) = (   0.2000000   0.1154701  
> 0.0000000), wk =   0.1600000
>         k(   8) = (  -0.4000000   0.2309401  
> 0.0000000), wk =   0.1600000
>         k(   9) = (   0.4000000   0.2309401  
> 0.0000000), wk =   0.1600000
>         k(  10) = (  -0.2000000   0.3464102  
> 0.0000000), wk =   0.1600000
>         k(  11) = (   0.4000000   0.0000000  
> 0.0000000), wk =   0.1600000
>         k(  12) = (  -0.4000000   0.4618802  
> 0.0000000), wk =   0.1600000
>         k(  13) = (   0.6000000   0.1154701  
> 0.0000000), wk =   0.1600000
>  
>      G cutoff =  326.7719  (  59669 G-vectors)    
> FFT grid: ( 40, 40,108)
>  
>      nbndx  =   428  nbnd   =   107  natomwfc =  
> 140  npwx   =    7475
>      nelec  =  178.00 nkb   =   280  ngl    =   
> 2816
>   warning: negative or imaginary core charge   
> -0.000003    0.000000
>  
>      Initial potential from superposition of free
> atoms
>  
>      starting charge = 177.85806
>      Starting wfc are random
> 
> Is this a serious warning? Or  is the value of
> -0.000003 small enough to 
> ignore? May I know the implications, please? Thank
> you in advance.
> 
> 
> 
> -- 
> Aloysius Soon SL
> Postgraduate Student
> Structural & Computational Chemistry
> Chemistry Department
> The University Of Auckland, New Zealand
> Phone: +64 9 373 7599 ext 88291
> Email: a.soon at auckland.ac.nz
> 
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