Hello Mattioli,
Thank you for the information. I've now been able to extract the
information I want knowing that the results are in Ry au.
I did that successfully on the 100 facet. But I'm getting an error when
I run pp.x computation on a 110 facet system.
I run ny scf, padn now ruuni an pp.x and I run into the error below:
---------------------------------------------------
Error in routine chdens (1):
nx,ny,nz, required
----------------------------------------------------
What does it really mean or what could be wrong?
How do I resolve it please?
Thank you.
Kind Regards,
Elliot.
Thank you.
On 12/21/2014 11:00 AM, [email protected] wrote:
> Message: 3
> Date: Sat, 20 Dec 2014 20:17:31 +0100
> From: Giuseppe Mattioli <[email protected]>
> Subject: Re: [Pw_forum] Computing Vacuum potential
> To: PWSCF Forum <[email protected]>
> Message-ID:
> <20141220201731.horde.1kuwhx2poveaxogfmjo0...@webmail.sic.rm.cnr.it>
> Content-Type: text/plain; charset=UTF-8; format=flowed; DelSp=Yes
>
>
> Dear Elliot
> Are you following the steps (pw.x, pp.x, average.x) explained in
> your_path_to_QE/5.1/PP/examples/WorkFct_example
> to obtain the slab work function? Remember that the results contained
> in the average.x output are in Ry a.u.
> HTH
> Giuseppe
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
> Quoting Elliot Menkah <[email protected]>:
>
>> > Hello Everyone,
>> > I'm trying to calculate the work function of a pure slab as such I'm
>> > computing for the vacuum potential.
>> > When I run my scf calculation and compute the vacuum potential, I get
>> > very small values for the vacuum potential. I get a vacuum potential of
>> > about 0.8 eV and a fermi energy of -0.234. which seems not to make
sense.
>> >
>> > Please finds attached the input file for the self consistent field(scf)
>> > calculation.
>> >
>> > Could there be anything wrong with the system please.
>> > Do I have to include or account for dipole correction? And how please.
>> > All contributions are welcome.
>> > Thank you.
>> >
>> >
>> > Warm Regards,
>> >
>> > Elliot
>> >
>> > --
>> > Elliot S. Menkah
>> > Research Student - Computational Chemistry/ Computational Material
Science
>> > Theoretical and Computational Chemistry
>> > Dept. of Chemistry
>> > Kwame Nkrumah UNiversity of Sci. and Tech.
>> > Kumasi
>> > Ghana
>> >
>> > Tel: +233 243-055-717
>> >
>> > Alt Email: [email protected]
>> > [email protected]
--
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana
Tel: +233 243-055-717
Alt Email: [email protected]
[email protected]
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