UT theoretical chemistry code forum

Hello Users,

I am a new member of this group and trying to plot the total DOS for my system. My system consists of 32 atoms per primitive, 4 of them being U atoms. Firstly, may I kindly know if there any restrictions with regard to f elements for splitting the DOSCAR file into DOSn files. I understand that the usage of split_dos shall be
>chmod +x split_dos.sh
>./split_dos

Now, after we get the DOS* files, may I kindly know how to use the dosplot.pl file for getting a DAT file for total DOS and partial DOS for the f-orbitals (projected and lm-decomposed).

Can anybody suggest some hints for this trivial problem...
Thank you

Regards
Suddhasattwa

Hello Users,

I forgot to mention that my VASP run was for a non-collinear calculation but for an anti-ferromagnetic system. I used the following INCAR file for the spins
ISMEAR = 1
SIGMA = 0.2
LREAL = AUTO
NPAR = 6
ISYM = 0
LSORBIT= .TRUE.
LNONCOLLINEAR = .TRUE.
SAXIS = 0 0 1
MAGMOM = 0 0 -5 0 0 5 0 0 5 0 0 -5 24*0 60*0

Essentially, the total magentic moment of the system is 0.

thank you
Suddhasattwa

Hi Sudda,

I am assuming you have used LORBIT=11 if you are trying to get out the projected and decomposed DOS, but correct me if I am wrong.

You should use split_dos to parse the DOSCAR into DOSi for each i atom. The dosplot.pl script plots is meant to only plot the DOS0 file which contains only the total density of states.

The script which plots the total and partial density of states is doslplot.pl. The usage is usage: doslplot.pl <s,p,d,a=(all)> <atom num(s)>

doslplot.pl loops over all DOSi files in the directory and plots the specified or all orbitals depending on user arguments.

Unfortunately it does not handle output from LORBIT=11, so it cannot plot f-orbital partial DOS or the Im-decomposed DOS. This functionality will be added and I will post to this feed as well as our documentation when it is up.

Hello Sir,
I am using LORBIT=1. For DOS, the added tags in the INCAR file are as given below
LORBIT = 1
RWIGS = 1.588 1.588 1.111

Thank you
Suddhasattwa