Dear Giovanni Cantele, You are right. I only looked at the ibrav = 6 in the input file. I should have paid more attention on how the vacuum was created. I apologize. Also, the units do appear to be in bohr radii for the output in average.x , i.e. the first column. I am not sure, however, there are some that say that the units do not matter in previous posts.
Sincerely, Dae Kwang Jun On Thu, May 19, 2016 at 2:36 PM, Dae Kwang Jun <[email protected]> wrote: > Dear Giovanni Cantele, > > Thank you once again. Also, there seems to be a typo in the example for > workfunctions in PP/examples. The example states that the workfunction > calculation is for Al100. However, its idir is set to 3. I think it should > be Al001 instead. Lastly, I will check the units and put them here later. > > Sincerely, > > Dae Kwang Jun > > On Wed, May 18, 2016 at 4:54 PM, Dae Kwang Jun <[email protected]> > wrote: > >> Dear all, >> >> I would like to make sure whether I am using these parameters correctly. >> I know that idir is the fixed index which defines the planes of the planar >> average. I also know that awin is the size of the window for macroscopic >> averages. >> >> However, I do not quite understand what is meant by these two statements. >> In the tetragonal lattice, it appears that idir=3 takes the average of >> planes that are perpendicular to the vector that has length = a. And that >> idir = 1 takes the average of planes that are perpendicular to the vector >> that has length = c. Is this correct? And does it follow the same logic in >> other lattices? Lastly, does awin refer to the area of the plane? Or does >> it refer to the thickness of the plane? >> >> Thank you in advance, >> >> Dae Kwang Jun >> >> >
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