Messages

1

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

« on: November 16, 2015, 20:23 »

Hi,
Sorry for the confusion.  I said "some of the files" because it has happened a few times, in a different project and with different files.

In one project, I have 2 bandstructure calculations and, thus, 2 EIGENVAL files. They are both the same calculations (one K-point is different only). Whe I select both EIGENVAL files (I tick the boxes on the lab floor), only one of the 2 EIGENVAL files appears on the right side (for analysis).  The same is true, when I select the EIGENVAL files separately, I can open only the file from the first calculation. The file from the second calculation does not open, when I select it.

A similar thing has happened with some DOSCAR files from another project. In this project, I did optimisation and static (DOS) calculations. I can see the DOSCAR from the optimisation calculation but not from the static one.

I don't think I have a problem because of hidden files, but thanks for the idea

Hope I was more specific now 
Thank you

2

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
     

3

General Questions and Answers / Re: Integrating DOS

« on: November 10, 2015, 13:56 »

Thank you very much! It worked indeed
I haven't thought about enabling the configuration (CONTCAR)...

4

General Questions and Answers / Re: Integrating DOS

« on: October 20, 2015, 19:56 »

Thanks for your replies!

Regarding the Bader analysis tool. I had seen it before and wanted to use it. However, it is not working (when I click onto it it appears light grey).
I tried to open it by selecting first the CHGCAR or DOSCAR file and also the AECCAR0 -2 files, which were I created by the LAECHG=.TRUE. tag in the INCAR.

I checked the AddOn Manager, apparently it is installed though.

5

General Questions and Answers / Re: Integrating DOS

« on: October 19, 2015, 15:09 »

No, actually I wasn't, I simply wanted the integral over my density of states.

However, Mulliken populations would be also a very good idea and a thing that I'd like to do. From the link that you send me, I did not really understand how to apply it.
If I have all my output files from vasp, structure, charge density (CHGCAR) and density of states (DOSCAR) files, how can I now apply the Mulliken population analysis on it?

Thanks

6

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!

7

General Questions and Answers / Re: Numbering of atoms in Viewer

« on: October 16, 2015, 12:57 »

Ok, thank you 

8

General Questions and Answers / Re: Numbering of atoms in Viewer

« on: October 14, 2015, 18:54 »

Hello,

Thanks, yes, that works, I haven't tried that with the hovering before

I have another related question though: Can I measure interatomic distances and angles, and if yes, how?

Cheers!

9

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!

 

10

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!