Search found 3 matches
- Tue Dec 07, 2021 11:03 am
- Forum: Bader
- Topic: Molecular Dynamic CHGCAR AECCAR
- Replies: 1
- Views: 30245
Molecular Dynamic CHGCAR AECCAR
Hello everyone, I am wondering if VASP, in an ab initio Molecular Dynamic (AIMD) calculation, generates at each step the AECCAR* files as well as CHGCAR files.. I am quite sure about the CHGCAR files but i am not able to find any informations concerning the AECCAR* set... Indeed, i know the CHG file...
- Mon Mar 15, 2021 1:58 pm
- Forum: Bader
- Topic: Not able to visualize atomic volumes
- Replies: 4
- Views: 39594
Re: Not able to visualize atomic volumes
Hi Graeme,
Thank you for the quick answer and for the clear explanation now i get the difference.
I'm going to try different softwares or maybe with a bunch of python scripting. If ill be able to find a solution i can post it here.
Silvio
Thank you for the quick answer and for the clear explanation now i get the difference.
I'm going to try different softwares or maybe with a bunch of python scripting. If ill be able to find a solution i can post it here.
Silvio
- Sun Mar 14, 2021 10:45 pm
- Forum: Bader
- Topic: Not able to visualize atomic volumes
- Replies: 4
- Views: 39594
Not able to visualize atomic volumes
Hello everyone, I'm performing some DFT calculation with vasp, regarding the bader analysis i didn't find any particular trouble and the code worked perfectly, thank you so much! What i would like to do now is to visualize the atomic volumes obtained with VESTA, after different trials i didn't manag...