[Pw_forum] Obtaining the Workfunction of Al100

[Omamuyovwi Akemu]

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 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?

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

Rita.
University of Benin,
Nigeria.
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