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Hello Mattioli,<br>
Thank you for the information. I've now been able to extract the
information I want knowing that the results are in Ry au.<br>
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.<br>
I run ny scf, padn now ruuni an pp.x and I run into the error
below:<br>
<br>
---------------------------------------------------<br>
Error in routine chdens (1):<br>
nx,ny,nz, required<br>
----------------------------------------------------<br>
What does it really mean or what could be wrong?<br>
How do I resolve it please?<br>
<br>
Thank you.<br>
<br>
Kind Regards,<br>
<br>
Elliot.<br>
<br>
<br>
Thank you.<br>
<br>
On 12/21/2014 11:00 AM, <a class="moz-txt-link-abbreviated" href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a> wrote:<br>
<span style="white-space: pre;">> Message: 3<br>
> Date: Sat, 20 Dec 2014 20:17:31 +0100<br>
> From: Giuseppe Mattioli <a class="moz-txt-link-rfc2396E" href="mailto:giuseppe.mattioli@ism.cnr.it"><giuseppe.mattioli@ism.cnr.it></a><br>
> Subject: Re: [Pw_forum] Computing Vacuum potential<br>
> To: PWSCF Forum <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a><br>
> Message-ID:<br>
>
<a class="moz-txt-link-rfc2396E" href="mailto:20141220201731.Horde.1KUWhx2PoveaxOGFmjo07w1@webmail.sic.rm.cnr.it"><20141220201731.Horde.1KUWhx2PoveaxOGFmjo07w1@webmail.sic.rm.cnr.it></a><br>
> Content-Type: text/plain; charset=UTF-8; format=flowed;
DelSp=Yes<br>
><br>
><br>
> Dear Elliot<br>
> Are you following the steps (pw.x, pp.x, average.x) explained
in<br>
> your_path_to_QE/5.1/PP/examples/WorkFct_example<br>
> to obtain the slab work function? Remember that the results
contained <br>
> in the average.x output are in Ry a.u.<br>
> HTH<br>
> Giuseppe<br>
><br>
> Giuseppe Mattioli<br>
> ISM-CNR<br>
> Italy<br>
><br>
> Quoting Elliot Menkah <a class="moz-txt-link-rfc2396E" href="mailto:elliotsmenkah@yahoo.com"><elliotsmenkah@yahoo.com></a>:<br>
><br>
>> > Hello Everyone,<br>
>> > I'm trying to calculate the work function of a pure
slab as such I'm<br>
>> > computing for the vacuum potential.<br>
>> > When I run my scf calculation and compute the vacuum
potential, I get<br>
>> > very small values for the vacuum potential. I get a
vacuum potential of<br>
>> > about 0.8 eV and a fermi energy of -0.234. which
seems not to make sense.<br>
>> ><br>
>> > Please finds attached the input file for the self
consistent field(scf)<br>
>> > calculation.<br>
>> ><br>
>> > Could there be anything wrong with the system
please.<br>
>> > Do I have to include or account for dipole
correction? And how please.<br>
>> > All contributions are welcome.<br>
>> > Thank you.<br>
>> ><br>
>> ><br>
>> > Warm Regards,<br>
>> ><br>
>> > Elliot<br>
>> ><br>
>> > --<br>
>> > Elliot S. Menkah<br>
>> > Research Student - Computational Chemistry/
Computational Material Science<br>
>> > Theoretical and Computational Chemistry<br>
>> > Dept. of Chemistry<br>
>> > Kwame Nkrumah UNiversity of Sci. and Tech.<br>
>> > Kumasi<br>
>> > Ghana<br>
>> ><br>
>> > Tel: +233 243-055-717<br>
>> ><br>
>> > Alt Email: <a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@gmail.com">elliotsmenkah@gmail.com</a><br>
>> > <a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@hotmail.com">elliotsmenkah@hotmail.com</a></span><br>
<br>
<br>
-- <br>
Elliot S. Menkah<br>
Research Student - Computational Chemistry/ Computational Material
Science<br>
Theoretical and Computational Chemistry<br>
Dept. of Chemistry<br>
Kwame Nkrumah UNiversity of Sci. and Tech.<br>
Kumasi<br>
Ghana<br>
<br>
Tel: +233 243-055-717<br>
<br>
Alt Email: <a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@gmail.com">elliotsmenkah@gmail.com</a><br>
<a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@hotmail.com">elliotsmenkah@hotmail.com</a><br>
<br>
<br>
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