Hi , Maximo Ramirez,

DOSCAR file contains information about dos and vasprun.xml files also contains all information about DOS and bands.

For plotting total DOS you have to plot first two columns of DOSCAR file. Generate DOSCAR file without LORBIT=11 tag and for PDOS and LDOS generate DOSCAR file with LORBIT=11 tag.

You can plot total dos in any plotting software origin, GNUPLOT and in any other data plotting software in linux.

For plotting PDOS and LDOS it is difficult to plot from DOSCAR because it gives many columns first three columns and then other columns related to partial dos of elements present in the system.

So for plotting PDOS and LDOS I would suggest use p4vasp software.

http://www.p4vasp.at/

p4vasp supports vasprun.xml file, open p4vasp software and then open vasprun.xml file of your pdos calculation. After that click on dos or bands options you can visualize total dos and total bandstructure. For visualization PDOS for individual elements you have to go other settings in p4vasp software.

After visualizing PDOS or LDOS you have to export your data in .dat format which will come in two columns. First data will be total DOS and after that individual elements data according your salection in visualizing elements. For example if you visualize A elements first in p4vasp and then B element. Data will come first total DOS after that A element data and finally B element data. So arrange data manually and plot it in any plotting software windows or linux.

For any other query ask me without hesitation.

I hope it will be helpful to you !

Shilendra

Hi , Maximo Ramirez,

DOSCAR file contains information about dos and vasprun.xml files also contains all information about DOS and bands.

For plotting total DOS you have to plot first two columns of DOSCAR file. Generate DOSCAR file without LORBIT=11 tag and for PDOS and LDOS generate DOSCAR file with LORBIT=11 tag.

You can plot total dos in any plotting software origin, GNUPLOT and in any other data plotting software in linux.

For plotting PDOS and LDOS it is difficult to plot from DOSCAR because it gives many columns first three columns and then other columns related to partial dos of elements present in the system.

So for plotting PDOS and LDOS I would suggest use p4vasp software.

http://www.p4vasp.at/

p4vasp supports vasprun.xml file, open p4vasp software and then open vasprun.xml file of your pdos calculation. After that click on dos or bands options you can visualize total dos and total bandstructure. For visualization PDOS for individual elements you have to go other settings in p4vasp software.

After visualizing PDOS or LDOS you have to export your data in .dat format which will come in two columns. First data will be total DOS and after that individual elements data according your salection in visualizing elements. For example if you visualize A elements first in p4vasp and then B element. Data will come first total DOS after that A element data and finally B element data. So arrange data manually and plot it in any plotting software windows or linux.

For any other query ask me without hesitation.

I hope it will be helpful to you !

Shilendra

you can do it by extracting columns with simple regex like sed, awk and grep and use gnuplot for example. the structure of the file is:

E DOS Integr. DOS (usually 300 lines)

site resolved

E s p d (+spin if ISPIN=2)

here is some hint:

cat DOSCAR| sed -n 7,307p > dos.txt (for full and integrated)

cat dos.txt |awk '{print $1-(E-Fermi)" "$2" "$3}' > f_dos.txt (to shift Ef to 0)

then you can modify for the lines and columns as required. PROCAR is bit more complex, but in principle simple linux shell commands will get you going. 

Thanks to both!

I've tried both suggestions. But I'm getting values so large in y-axis (DOS(States/Unit Cell/eV) that differ from the reference literature.

For example, I'm simulating LiMn2O4. Below the image for DOS references and image obtained from your suggestion:

The first image is from Develop High Energy High Power Li-ion Battery Cathode Materials A first principles computational study Bo Xu pag. 34

http://smeng.ucsd.edu/images/files/bxthesis2.pdf

and the 2nd image is from is from First-principles studies of cation-doped spinel LiMn2O4 for lithium ion batteries Siqi Shi

http://journals.aps.org/prb/abstract/10.1103/PhysRevB.67.115130

The 3th and 4th images are from Drahomir Chovan  suggestion. And th 5th to 8th are fom Shilendra suggestion.

Searching I found this other tool but I don't know any research that used, although I get the result more near to report literature

https://github.com/terencezl/pydass_vasp

Any other recommendation that can I review my calculation or do for check if I doing some error?

Go to this,https://www.researchgate.net/post/Why_sometimes_the_intensity_of_total_DOS_Density_Of_State_is_very_high?tpr_view=cRxgoCo3l7yATO0DET2fjsosW3swKzX7g0Ju_2

this is actually quite strange, because you have band gap on one of the pics, and no band gap on the others. did you scale it down proroperly (per A^3, atom, etc.). or maybe some of your calculation setup is not ok? what about potentials? following link Shilendra posted, the core states are low-lying energy bands, so this should not interfere with your valence bands.  also, did you use GGA+U? 

Scale down? Not, I plot the raw data. I'm using GGA-PBE for spinel LiMn2O4 is cubic cell of 56 atoms.

Setup?

After get relaxed structure and k-points (8x8x8) and cutoff energy (500eV). I run self consistent calculation and then non-self consistent calculation like is suggested in vasp documentation and other DFT code.

If I cannot obtain Local, Projected and Partial DOS using p4vasp. How can I calculate manually from vasprun.xml file?

I also found this code:

https://github.com/terencezl/pydass_vasp/tree/master/pydass_vasp/electronic_structure

I got results near to reported in literature. But I didn't hear about it before. I don't know if I can use it, or if their results are correct.

I really appreciate your help and your attentions!

Hi,

If you have done calculation with LORBIT=11 then only it will give all TDOS. LDOS and PDOS. Other thing you can check from literature people have done spin polarized or non spin polarized calculation and also DFT+U calculation. Then only your result will match with literature.

Can you send me your vasprun.xml file. I will try to plot TDOS and PDOS from this.

Shilendra

Shilendra is right here.If you haven't use the exact same setup as the published, then you cannot compare your results with theirs.  I bet GGA+U is the key here (judging from published plots). also, be aware that NPAR tag is important for site resolved DOS.

The use  of spin polarize and DFT+U is only used for get results more accurate, and also for get the separation of Mn+3 and Mn+4 in this spinel. But in essence the results are very similar.

I attached vasprun.xml, and also INCAR, POSCAR, KPOINTS, POTCAR, OUTCAR and DOSCAR if you needed too.

Hello, something new?

Can you get the correct plot from files that I send you?

Thanks!

Hi

I will  plot your data tomorrow then I will show you.

Thanks

Shilendra

Hi,

This is your PDOS and TDOS plot . Black one is the TDOS and colored one are PDOS.

Shilendra

Thanks!

But How you get it?

Only with p4vasp?

Any special configuration?

The peaks are still too height, the configuration that I'm using is correct?

Sorry if do lot of question!

Maximo, here on this forum we can direct you to how to do things. do you expect anyone doing your work? And this is becoming trend here that people are asking for freebies. Don't get me wrong here, but after all the hints we have given you it is kind of strange that you are still asking us to do your results. you need to do this things yourself, otherwise there is no point.

I potted this in p4vasp and took snapshot of plot. For better figure quality you can plot data in GNUPLOT also after taking data from p4vasp in .dat format !

Shilendra