My system contains La, V, O for which I have calculated TDOS and PDOS. In Total case DOSCAR file contains only 3 columns. I have plotted first two and got right dos but in partial case it contains 17 columns. So I want to know how many columns I have to plot and how to plot them. My other query is how to analyze PDOS. Which elements and which orbitals are contributing in PDOS.
I have attached some files here.
The DOSCAR file has the following organization:
First there is a header. The important line from this is the 6th line which contains the energy range used for the density of states, the number of bins, and the Fermi energy.
Now in your case, there were 3 columns since you did a non-spin-polarized calculation: E, TDOS, and integrated TDOS. If you do a spin-polarized calculation, you'll see 5 columns: E, TDOS up, TDOS down, integrated TDOS up, and integrated TDOS down.
Now, if LORBIT = 11 then after this, at line NEDOS + 8, you'll have the beginning of the partial density of states. Every NEDOS+1 lines, there will be another entry. Each of these blocks corresponds to each of the atoms listed in your POSCAR file. Between each the line of the header with energy ranges, etc. is repeated. The columns are ordered similarly to the PROCAR file labels. So the first column is the energy followed by:
s, p_y, p_z, p_x, d_xy, d_yz, d_z2, d_xz, d_x2.
Again, if it is spin-polarized, then there will be an up and down column for each of these. This would give 10 total columns or 19 if spin-polarized. If you have included elements with POTCARs that specifically include f-orbitals, then there will also be another 7 columns that deal with each of these (14 for spin polarization). Again the order is similar to the PROCAR, except that now they are labeled with the lm number (-3, -2, ..., 3).
Now, since each atom is listed separately, you may need to sum up atoms to see the full contribution from that species (for example to see the O 2p band in an oxide you would have to sum all three p orbitals for all O atoms). Or if you want to look at a layer in a material, you'll need to manually sum up each atoms contribution in the layer. If you are curious about crystal field effects on a given atom, the individual d-orbitals are given with respect to the Cartesian coordinates (not the lattice constants). So if you have, say an octahedrally coordinated transition metal, you may need to rotate the cell such that the octahedron is oriented along the Cartesian axes (or close to it if it is distorted).
Thank You Dr. Andrew O'Hara for nice discussion.
It is very useful to me.
you can get ut vasp scripts from here:
http://theory.cm.utexas.edu/code/vtstscripts.tgz
you will find a script called split_dos which recover partial dos from your doscar and lets you import the separate files into your favourite plotter. you can find a small help for the scripts in the website:
http://theory.cm.utexas.edu/vtsttools/scripts.html
good luck!
Dear Dr. Andrew O'Hara I want to ask I have plotted pdos (LORBIT=11) for my system LaVO4 when I am visualizing pdos in which total dos is coming out different comparative to when I am calculating only total dos (without LORBIT=11). It is differing in very much in density of states and total dos peak height.
I want to ask it happens in pdos or I have done mistake in plotting pdos. I have attached here all files.
Other thing I did not get from earlier answer how will assign spdf states contribution in pdos. Will it come from PROCAR ?
Thank you for your help and support always !
Dear All,
I was doing mistake in plotting. Now I am getting right dos and pdos.
Thank you all for help and support !!!!
Dear All,
I am running a spin polarized calculations for d elements> When I split the DOSCAR file with the script split_dos I got 5 coloumns instead of 7. Could you advice please?
I put the output files in the same directory when I execute the python script
Thank you
Partial DOS: quantum number projections ( s p d f ... )
Projected dos: refers to site projected DOS i.e. on atoms.
LORBIT = 11 performs both, so on DOSCAR you have site projected partial DOS , for all the atoms in supercel and for quantum numbers up to LMAXMIX.
How might I plot PDOS and analyze elements contribution in PDOS ?. Available from: https://www.researchgate.net/post/How_might_I_plot_PDOS_and_analyze_elements_contribution_in_PDOS#594aaf2bed99e156756c24c9 [accessed Jun 21, 2017].
Hi
Why am i getting only up spin for PDOS (local DOS+band control) for a spin polarized system but both spins in case of total DOS in p4vasp? RWIGS tag i INCAR is useful only in the cases of LORBIT < 10, but for dos we need LORBIT = 11.
Any suggestions? Thanks in advance.
Hi, Sromona Nandi,
Why not using LORBIT = 1? As the manual says, for the value of 1, you get " DOSCAR and lm-decomposed PROCAR".
Regards,
Witold
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