[Pw_forum] charge is wrong

[Eyvaz Isaev]

In addition to my previous mail:

1. Hopefully, you can answer a question why "expected= 15.00000000".
2. >     ecutwfc = 20
Very bad choice, at least 25Ry (30Ry is very safe choice) for US PsP.
3.  > 3 3 3 0 0 0
Very small number of k-points. Please study how your result (say, total energy) is changed if you increase k-points number.

The last two comments are not related to the question you posted, they are connected to the quality of calculations.

Bests,
Eyvaz. 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Fri, 1/23/09, sezginaydin at gazi.edu.tr <sezginaydin at gazi.edu.tr> wrote:

> From: sezginaydin at gazi.edu.tr <sezginaydin at gazi.edu.tr>
> Subject: [Pw_forum] charge is wrong
> To: pw_forum at pwscf.org
> Date: Friday, January 23, 2009, 3:06 PM
> Dear PWScf users,
> I work on the PtN Rocksalt structure. My input file for
> pw.x as foolowing:
> -------------------------------
> PtN
> 2 atoms, NaCl bulk
> &control
>     calculation='scf'
>     restart_mode='from_scratch',
>     prefix='PtN'
>     pseudo_dir =
> '/home/sezgin/espresso-4.0.1/pseudo',
>     outdir='./'
> /
> &system
>     ibrav = 2, 
>     celldm(1) = 4.4
>     nat= 2, 
>     ntyp= 2,
>     ecutwfc = 20
> /
> &electrons
>     conv_thr = 1.0e-8
>     mixing_beta = 0.7
>     mixing_mode = 'plain'
> /
> ATOMIC_SPECIES
>  N  14.0 N.pw91-van_ak.UPF 
>  Pt 190.0 Pt.pw91-n-van.UPF
> ATOMIC_POSITIONS
>  N 0.00 0.00 0.00 
>  Pt 0.5 0.5 0.5 
> K_POINTS {automatic}
> 3 3 3 0 0 0
> -----------------------------
> 
> when i work pw.x, i get the error:
> 
> WARNING: integrated charge=    14.30000000, expected=   
> 15.00000000
> 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from electrons : error #         1
>      charge is wrong
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> what is the problem?
> thanks for your interest
> 
> 
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