I am trying to do fat band analysis for spin down only. Now using p4vasp, I can't plot the bands for spin up and spin down separately. Does anyone have any idea how to do this? or Is there any other tool which is able to plot band structure separately along with fat band?
I would appreciate any help.
Ashis
Hi,
Its little tricky, P4V wont show the spinup and spin down bands directly, to differentiate them do the following things
First you should include ISPIN =2 in the INCAR, then do the calculations. If you already completed this task, export (as shown below) your data in the .dat format. If you analyze the data in the .dat file, you will get the information for spin up and spin down bands, next plot that data using GNUPLOT, origin, Excel, xmgrace or ORIGIN whatever it is .....
Regards
VENKAT
Hi Ashis Kundu
You can use p4vasp to plot the band structure from vasprun.xml. When you need more control on which files and formats should be used, select Graph/Export. Graph can be exported into following format:
XmGrace agr file - contains the graph layout. I recommend to save graph in this format and to use XmGrace. In the menu bar in xmgrace, select plot/set appearance. Then select data sets in the top window until number of bands-1 (for example if nbnd=32, you can select data set from zero to 31) so they are highlighted in black for spin up. Select data sets from 32 to 64 so they are highlighted in blue for spin down
Best wishes
Hello,
Comprehensively INtegrated Environment for Advanced MAterials Simulations (CINEMAS) is a cross-platform(Windows/Linux/macOS) freeware application.
CINEMAS in its current version supports the VASP code.
One can manually setup and execute bandstructure calculations within CINEMAS, and plot bandstructure without any reformatting, all through easy GUI.
Bandstructure can also be automatically be calculated just by browsing a structure file, and rest of the input files are prepared by CINEMAS automatically.
CINEMAS automatically can distinguish if a calculation is of magnetic type, and filters band-data from EIGENVAL file and exports in the form of tables(up/down resolved if magnetic).
Youtube tutorial on calculating bandstructure automatically: https://youtu.be/s8LatjV8Zhs
CINEMAS documentation: https://cinemas-doc.ikst.res.in/
Thanks
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