Dear Admin,
I have a CHGCAR file from VASP that including total charge density and spin density. And I would like to separate them to get CHGCAR_spin, do you have the script file to do this?
Thank you very much,
Scripts to get CHGCAR_spin
Moderator: moderators
Re: Scripts to get CHGCAR_spin
We do not have a script to do this. In fact, we do a very silly thing each time we want to analyze a spin density file -- delete the first data set (spin up + spin down) in the file, to leave the (spin up - spin down) part. If you ask my student, Wenjie, very nicely, she might write one for you.
Re: Scripts to get CHGCAR_spin
Thank you for your reply,
Actually, I also did that way, but it is making me go crazy with the system including a large number of atoms
I will contact to Ms. Wenjie, I really need help.
Thanks again,
Actually, I also did that way, but it is making me go crazy with the system including a large number of atoms
I will contact to Ms. Wenjie, I really need help.
Thanks again,
Re: Scripts to get CHGCAR_spin
There is a new script in the vtstscripts to do this; thanks to Andri.
Re: Scripts to get CHGCAR_spin
I seem to have sent in the script with the wrong lines commented out.
It still works correctly, but is unnecessarily slow. Wenjie, could you
please comment out lines 34 and 37 and uncomment the ones below. Thanks!
It still works correctly, but is unnecessarily slow. Wenjie, could you
please comment out lines 34 and 37 and uncomment the ones below. Thanks!