[Pw_forum] (no subject)

[O. Baris Malcioglu]

Dear Sezgin,

The problem is the exact same thing reported to you, integrated charge
is not what is expected. You should agree that since this is a DFT
code, this error is quite dramatic.

There are a couple of things you may try, first of all, you may try
increasing the ecutrho. Unlike norm conserving PPs, it is better
(almost always mandatory) if you set ecutrho yourself when using
ultrasoft pseudo potentials. You may give "10 times the ecutwfc" a try
first, and adjust according to your needs.

This, in fact, is a very commonly asked question. May I suggest you to
look at the archives for further reference?

Also, as a rule of etiquette, it would be better if you add your
affiliation and contact information to your mail.

Baris Malcioglu
SISSA, CM Sector


On Fri, Jan 23, 2009 at 1:52 PM,  <sezginaydin at gazi.edu.tr> wrote:
> 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) = 7.7
>    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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