[Pw_forum] how to test if a generated file of pseudopotential is working or not

[Giovani Faccin]

Dear Tram,

A few possibilities you might consider trying:

1 - Check if the logarithmic derivatives of the pseudo atomic wavefunctions
are similar to the exact result. That's the first test to make! Usually the
code that generates the pseudopotential has some kind of option to calculate
these things. Many codes can create pseudopotentials for QE, so depends on
which one you are using.
2 - Run a bulk standard calculation and see if equilibrium lattice
constant/bulk modulus/bands are ok.
3 - Run a dimer calculation and see if the equilibrium distance/vibrational
frequency is ok.

I think that's the basic setup. I don't know the exact commands for all
those things, but that's what you possibly should try to look for.

Hope it helps you.

Best,

Giovani Faccin
UFMS/Unicamp - Brazil


2011/3/22 Tram Bui <trambui at u.boisestate.edu>

> Dear All,
>     I have generated a Ultrasoft PP input file for Cs atom. And I know I
> need to test if my Cs' s pp file is working properly,but I don't know how to
> test run it. Would you let me know what command to use to how to run a test
> on my pp?
>
> Thank you very much,
>
> Tram Bui
>
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
>
>
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>


-- 
Giovani
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