How to download POTCAR_File

[Sherif_Yehia1]

Dear Experts and Users

I have vasp software license and I would like to download the four essential files
POTCAR INCAR KPOINTS and POSCAR to learn how to calculated some properties for example Si.
Please If I would like to calculate as well any electronic properties (DOS or Band structure for any compound for example SmCo5 Or Nd2Fe14B ) How do I get this POTCAR file for these compounds please advice.
May be I am missing some information regarding the POTCAR file from material project is POTCAR.spec can anyone explain to me why this file is not same as the POTCAR file as the examples in the learning material from vasp software. Do I have to download this file differently or this POTCAR file has special method to get it. I hope to get some advice to learn vasp calculations


Thank you very much for your help to start calculation with vasp
Best regards,
Sherif

[alexey.tal]

Dear Sherif_Yehia1,

The code and the pseudopotentials should be avalible on the VASP user portal.
Please note that only the license signatory or primary contact person of a license can download the code and the pseudopotentials. Ask her/him to download them and forward them to you.
If you would like to learn how to calculated DOS and bandstructure of Si, a good place to start would be this tutorial.

[Sherif_Yehia1]

Dear alexey.tal

Thank you very much for your quick answer

I really went to forum as you advice and downloaded 2 .gz files
1- vdw_kernel.bindat.big_endian.gz
2- vdw_kernel.bindat.gz

I couldn't understand what I should do to read the contents of these files to switch them to a POTCAR file

Please can you explain and direct me to reach the POTCAR file for an element or compounds

Thanks for the constant help
Regards,
Sherif

[Sherif_Yehia1]

Dear alexey.tal

Please disregard my previous post

I just found the potentials you mentioned about It was down the code .tar .gz

I am going to study more and return to ask clear question about LDA @ LDA+U ang GGA

Sorry for the inconvenience

Thanks very much
Regards,
Sherif

[alexey.tal]

The POTCAR files are stores in potpaw_PBE.54.tar.gz and potpaw_LDA.54.tar.gz.

[Sherif_Yehia1]

Dear alexey.tal


Thank you very much for your advice to download the potcar

But I am having a problem to build POTCAR for a compound with more than one atom for example SmCo5
as the wiki say cat ~/pot/Al/POTCAR ~/pot/C/POTCAR ~/pot/H/POTCAR > POTCAR to concatenate three POTCAR files.
Could you please advice for the SmCo5 compound I should

cat ~/pot/Sm/POTCAR ~/pot/Co/POTCAR ~/pot/Co/POTCAR ~/pot/Co/POTCAR ~/pot/Co/POTCAR ~/pot/Co/POTCAR > POTCAR

to concatenate six POTCAR files.

Please correct me if I am wrong

Thank you very much for your constant help
Regards,
Sherif

[andreas.singraber]

Dear Sherif,

there is no need to concatenate the same POTCAR file multiple times per atom type. Instead, you only need each POTCAR once per atom type. For your example system SmCo5 this means that

Code: Select all

cat ~/pot/Sm/POTCAR ~/pot/Co/POTCAR > POTCAR

is sufficient. Be sure that the order of types appearing in your POTCAR matches with the order of atom types in the POSCAR file.

All the best,
Andreas Singraber