[Pw_forum] Obtaining the Workfunction of Al100

[Omamuyovwi Akemu]

Thanks Hadi for your prompt response.
Below is the output for average.x

Reading data from file  Al100.pot
    0.000000000   -0.840140798   -0.431041347
    0.023968750   -0.840051205   -0.432248428
    0.047937500   -0.839361999   -0.433401144
    0.071906250   -0.838074463   -0.434502097
    0.095875000   -0.836190846   -0.435553860
    0.119843750   -0.833714386   -0.436558975
    0.143812500   -0.830649335   -0.437519938
    0.167781250   -0.827000989   -0.438439191
    0.191750000   -0.822775699   -0.439319110
    0.215718750   -0.817980889   -0.440161997
    0.239687500   -0.812625068   -0.440970072
    0.263656250   -0.806717825   -0.441745465
    0.287625000   -0.800269831   -0.442490207
    0.311593750   -0.793292820   -0.443206230
    0.335562500   -0.785799569   -0.443895355
    0.359531250   -0.777803862   -0.444559295
    ............................................................................
    ...............................................................................
    .............................................................................


Obviously different from the output of example. I can't explain why?
Please help clarify the difference. 





On Tuesday, December 10, 2013 12:47 PM, Hadi Arefi <hadi.arefi at tyndall.ie> wrote:
 
 
 
From:pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Omamuyovwi Akemu
Sent: 10 December 2013 00:11
To: pw_forum at pwscf.org
Subject: [Pw_forum] Obtaining the Workfunction of Al100
 
Dear Quantum espresso users,

I am learning to how to calculate the work function of certain metals using version 4.2.1 of the espresso code.
Using the workfct example, I did post-processing using pp.x and then average.x for Al100 but had a different output for the average calculation compared to the result obtained from the result file of the example.
Below is the input for average.x (just as in the example)
1
Al100.pot
1.D0
1440
3
3.835000000
 
>What does the number: 1440 and 3.835000000 represent in the input data 
Look at the average.f90 header file in PP folder for input description
 
>and where did I miss getting the same result compared to the result obtained in workfct example on 4.2.1 version of the QE code?
That is just an example and set up to be fast but not totally converged! However if you use the same input as example, you should get the same result.   


Please I will really appreciate any comment that will help me get it right.

Rita.
University of Benin,
Nigeria.
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