[Pw_forum] charge density cal.

[Thomas Brumme]

Dear Ehsan,

which example 5?
Example 5 of the QE-5.0.2 PW, is a calculation of isolated O and Al atoms.
Example 5 of the QE-5.0.2 PP, is a calculation using LDA+U

Example 5 of the QE-4.3.2 is the example of Si...
However, I guess that you are using the QE-5.0.2... Maybe something changed?

Do you use the "run_example" script?

Thomas


On 02/05/2014 05:43 PM, ehsan targholi wrote:
> hi
> espresso users
> i want to obtain the charge density of si in example 5. but when i use 
> pp.x calculation with &inputpp namelist, after scf , give this error:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine postproc (1):
>      reading inputpp namelist
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>  what is my mistake ?
>
>
> best regard
>
> ehsan targholi
> graduate student of iust
>
>
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-- 
Dr. rer. nat. Thomas Brumme
Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
Sorbonne Universités - UPMC Univ Paris 06
4 Place Jussieu
75005 Paris

Tel:  +33 (0) 1 442 77204

email: Thomas.Brumme at impmc.upmc.fr

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