get KPOINTS using xcrysden. Observe the brillouin zone and select the high symmetry k path. use the high symmetry k points and also mention the number of intersections to be used in the KPOINTS file

Thanks for the answer

Hallo Aakanksha Sud ;

i have a question please .

When I want to install the program XCrySDen I need another program Wien2k ?

Do you have idea how I can download it?

Thanks in advance

I have installed xcrysden without even installing wein2k.could you please elaborate the steps you followed and how you are installing so that I may get a clear picture. Try xcrysden-1.5.60 version. 

i take these linke:

Semishared: xcrysden-1.5.60-linux_x86_64-semishared.tar.gz

then  i save the file

I can't understand which steps you are following . Where are you installing is it on cluster. I can tell you the steps to be followed for installing on linux if you want . Else I can tell you some other software for generating k-points if you are finding installing xcrysden difficult.

hallo

Please tell me what steps are needed to install it.

thank you for your patience

I hope you are installing it on linux so I am explaining the steps for it:-

 find this version from net xcrysden-1.5.60-linux_x86_64-shared.tar.gz

1. go to terminal and copy your .gz file where you want to install.

give the command:-

tar -xzvf  xcrysden-1.5.60-linux_x86_64-shared.tar.gz

open the folder xcrysden-1.5.60-bin-shared

you will find the executable in green color

run it using ./xcrysden

and open your .xsf file

remember the POSCAR file cannot be directly opened in it. first convert your POSCAR file to .xsf using vtst scripts

this is a long procedure so I can suggest you another software 

that is VNL-ATK its academic version is free for download and is available for mac, windows and linux . you can open your POSCAR directly in it and can visualise the brillouin zone and note the coordinates of high symmetry k-points .

I hope it helps . If you have any further questions feel free to mail me.

Aakanksha 

hallo

can you tell me , how i can draw the bandstruktur with xcrysden?

Hi,

We can't draw band structure from xcrysden. It's only for modelling. You ccan use p4vasp. Just use vasprun.xml file nd p4vasp will plot band structure for you. U can also use python program. I had created python program for plotting bandstructure. I can share it with u if u want. Hope it helps.

Best,

Aakanksha

thank you for your answer

is the best energy gap for GaAs is 1.4 ev?

Hi,

Theoretical results would not exactly match the experimental data. The results highly depend on the functional you are using. dft functionals overestimate the data . Try playing with different functionals like lda gga pbe , pbe +u and compare the results for bandgap. You will see different results for each case . Then you can choose the functional according.hope it helps.

Best,

Aakanksha

thank you for your answer .

I have many questions about this subject. Can I always ask you

Thanks in advance

Marsel Karmo

Yes sure . No worries. Happy to answer your queries.

Best,

Aakanksha

hallo,

What is the physical meaning of cutting energy cut-off ?

what the relationship between cut-off and binding energy ?

Hi,

Please go through this link:-

https://cms.mpi.univie.ac.at/vasp/vasp/Energy_cut_off_ENCUT_FFT_mesh.html

ENCUT is basically Cut-off energy for plane wave basis set in eV . It must be chosen properly convergence .

To calculate binding energy you have to calculate binding energy for bilayer-energy of individual layer. Go through this link:-

http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?f=4&t=6074.

As such there is no particular relation between ENCUT and binding energy

hope it helps!!

Best,

Aakanksha

thank you very much

hallo,

How to run the Birch murnaghan in Vasp?

i have just E0

thank you

I think it is a type of fitting. Go through this link :-\http://kitchingroup.cheme.cmu.edu/blog/2013/02/18/Nonlinear-curve-fitting/

You can use python program for it.

Best,

Aakanksha

Hello,

i need Kpoints for gold Au (to calculate bandstruktur)

can i used XCrySden?

when i can Do you help me please with the steps?

thank you

Karmo

Yes you can get them with it. Have you ever used ATK-VNL . It can also calculate Points . No worries at all . Feel free to contact me whenever you need help.

Best,

Aakanksha

hallo

When I want to download VNL_ATK he ask my about password

thanks for your patient

Another question What does mean super cell for gold?

how to get it?

thank you

Hi,

Download academic version . Its free for vnl. Super cell is bulk configuration.

Hope it helps !!

Thanks,

Aakanksha

hallo,

what the difference between Wien2k and VNL-ATk?

Which is better ?

thank you

Hi,

Wein2k is not open source . vnl is free for academic version. So you can try vnl . vnl is written in python while wein2k is fortran based.

Hope it helps.

Thanks,

Aakanksha