How does plot good looking publishable bandstructure from VASP calculation.
I have tried p4vasp but we can not modify graph in p4vasp. Any other suitable method for plotting bandstructure from VASP calculation.
Hi Shilendra Kumar Sharma,
We can not edit/ modify the band structure in P4Vasp.What we can do is , export your band structure as a file.dat format ( go to graph/export data). and then Use gnuplot to plot your band structure.
I will suggest you to read gnuplot manual to plot .
Bellow i have attached gnuplot manual.
Cheers...!!!!
Anji
Thank you Anji BABU for your reply .
I have used GNUPLOT for total dos but I do not have much knowledge in GNULOT.
If you have GNUPLOT script file for bandstructure, can you send me.
I think it will help me.
hai S K Sharma,
No need of any script, just go through the gnuplot manual, you will get some ideas. maybe below command will help you
plot 'dos.dat' using 1:2 w l ls 1 lc rgb 'red' notitle
Dear Anji BABU.
I tried to plot bandstructure but could not do. From p4vasp I have export data but that data how to plot from GNUPLOT and how to keep Brillioun zone high symmetric points in that data I am not getting..
If you have any example file and its plot can you share me.
Hi Shilendra Kumar Sharma,
Use command to draw band structure like
plot 'band.dat' u 1:2 w l notile
after that to set high symmetric points in x axis you have to use another command for example......
set xtics ("G" value, "M" value, "K" value, "G" value)
To set Xlabel use command
setxlabel "Kpoints"
set ylabel "Energy eV"
set title "Band structure"
set grid
replot
hope these all commands will helpful to you
** Refer gnuplot manual to know more about commands
Cheers!!!!!
ANJI
Thank you Anji BABU Kapakayala for your help !!!
I have done as you told first I plotted it in p4vasp then extract data file after that I plotted it in GNOPLOT but one problem is that my band plot is not touching to zero axis. How to shift fermi label to zero in band structure plot. Is there any command or I have to do manually.
I have attached here my band plot.
Hi Shilendra Kumar Sharma,
I did not get your question . Please clarify this , what do you mean by shift label to zero ????........
If you are asking about why valance band in your band structure lies bellow the fermi level?? i don't have answer for that. it depends on your material. Valance band need not to be at fermi level always, Please check with the literature.
Accoring to me , your band structure looks pretty and you will have a direct band gap at Gamma point.
If it is not the proper answer to your question , please write again with clarity.
Cheers!!!!!
Anji Babu
Dear All, Thank you for your kind help.
I have cleared simple bandstructure plotting in GNUPLOT by extracting data from p4vasp. Now I want to plot bandstructure with LORBIT=11 to see atomic contribution in bandstructure.
I was trying with p4vasp by taking vasprun.xml file. it is showing atomic contribution but when I am extracting data in .dat format and plotting in GNUPLOT it is not showing atomic contribution only showing total band structure. Where I am doing mistake.
Same thing we can plot from PROCAR file and how ? I have attached here my PROCAR and vasprun.xml file.
Hi Shilendra Kumar Sharma,
After arranging atomic contributions in p4v, extract the data in .dat format, after that open that file with textpad/notepad++ .......
You will get all the orbital data in two coulunms only,..we need to separate manually
after separating data file u can plot in gnuplot
cheers!!!!!
anji babu
Thanks Anji BABU Kapakayala !
Plotting of total bandstructure, total DOS and partial DOS all are Ok. I have extracted data from p4vasp and plotted in GNUPLOT or origin. But I am unable to plot separate bands from different elements (LORBIT=11) generally data comes in PROCAR file and same data comes in VASPRUN.xml.
My point is that p4vasp plots bands from different elements but when I extract data in .dat form first it gives two columns and then three columns. I plotted first two columns till the starting of three columns that is giving total band structure but after that I am unable to understand the data and what is representation of the third column.
My system is Eu doped LaVO4 and I want to see bands of Eu in different color in total bandstructure of La1-xEuxVO4.
Have you plotted this type of bands. Can you check my plot from vasprun.xml or PROCAR file which I attached in above post.
Thanks
Shilendra
Hello Shilendra,
I have ploted this type of bandstructures and LDOS.
What you have to do is
1. Import your DOS vasprun.xml to P4vasp
2. Arrange LDOS and then export as .dat file
3.Plot in Gnuplot
* when you exporting data format , you will get two columns only. you have to divide manually
* This data format gives you same order as you given in P4vasp.for example in p4vasp you have taken LDOS for , total,d , S, P ,in data format you will get same order (total, d , S, P) in two columns from top to bottom.
*first column 0.000 to 1.000 is one band , so you can easily separate those partial density of states.
plot this data in gnuplot.
Cheers!!!!!
Anji Babu
U both are from the same institute, u can discuss directly right ?
Thank You, Naga,
Anji Babu messaged me, now he is in IITK. For few days I am busy, I will meet him personally.
Shilendra
I have some questions
Is it possible to install p4vasp in Windows 10?
and I have installed gunplot but How can I plot the DOSCAR file by gunplot? Is it possible?
Hi @Md Saiduzzaman
I am not sure about windows 10 but it works in windows, I have used in window 8.
GNUPLOT is a command line and scripted software for plotting. It is a very powerful plotter but for that you have to read manual and understand how to make script for plotting in gnuplot. For example you have two column 1 and 2 in dat file for example dos.dat then plotting like that 1 on x-axis and 2 on y-axis as. First you have to type command gnuplot when gnuplot command line comes then type
plot "dos.dat" us 1:2 w l
this means plotting dos.dat file us means using 1 and 2 line w and l stands for with line.
Other easy way to plot DOS and band structure first plot in p4vasp and extract data in dat file and plot in origin software.
Thank You
Shilendra
Above conversation helped me a lot! Now, I am able to plot the band structure , but i'm still confuse with the value of G,M,K.. etc value. I want calculate these value, I can get their average values through P4Vasp bandstructure diagram but i want to know how do i get these values theoretically.
Thanking you
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