Topics

1

General Questions and Answers / Some files do not appear in the lab floor

« on: November 10, 2015, 14:00 »

Hello,

I sometimes get a problem, when opening the lab floor.:
I select a file (for example EIGENVAL) in the  project files on the left side. However some of the files do not appear on the lab floor and the right side, so I cannot select them and analyze them. I checked the file (in my case an EIGENVAL file), it seems completely ok.

In another calculation with only a slight change in the input, everything works fine...

Thank you in advance
     

2

General Questions and Answers / Integrating DOS

« on: October 16, 2015, 13:04 »

Hello,

Is there a way to integrate the density of states, to see how many electrons are at each atom and orbital?

Thanks!

3

General Questions and Answers / Numbering of atoms in Viewer

« on: October 6, 2015, 13:02 »

Hello,

When I look at my crystal structure (from VASP CONTACAR or POSCAR), with the viewer, how can I check which numbers the atoms have (as they have in the POSCAR/CONTCAR file)? I would need to know the specific number of some elements from the structure so that I can compare with the OUTCAR files...
Thank you very much!

 

4

Future Releases / Orbital-decomposed DOS

« on: September 30, 2015, 17:23 »

Hello,

It would be great if it was possible to project the DOS (vasp DOSCAR) not only onto different shells (s,p,d,f) but also to do the decomposition of dxz, dxy, dz²,.... in a similar way p4v (python for vasp) does it! This would be really crucial some analysis!
I think it was suggested already more than a year ago, will it be in the consecutive vnl-version?

Another suggestion: when doing atom-or orbital-decomposed DOS, it would be great to be able to add more lines in the same graph, e.g. to see the total DOS and the DOS of atom 1 and/or p-orbitals of atom one in the same plot!

Thanks a lot!