[Pw_forum] Obtaining the Workfunction of Al100
omamuyovwiakemu at yahoo.com
Tue Dec 10 01:10:45 CET 2013
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)
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.
University of Benin,
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users