Dear Chanchal,

You can make POSCAR file for surface from MedeA software. MedeA software is compatible with VASP it is designed for VASP. Nowadays VASP is coming with option MedeA VASP i.e. MedeA + VASP. MedeA is GUI based software it prepares all 4 input files of VASP .

http://www.materialsdesign.com/medea/medea-vasp

http://www.materialsdesign.com/medea

Other options are VNL (virtual nano lab) software from quantum wise which gives one month free trial license.

http://quantumwise.com/products/vnl

Also you can try Material studio i.e. also good for bulk as well as for making surface.

People also use script for creating surface in any programming language like python, C++, FORTRAN etc.

This information might be useful for you !

Hi Shilendra,

                    Thanks for your reply. But I didn't get from the above link how to install MedeA software in my computer. Can you please help me to do this ? I am completely new in this area. I just started to do some bulk calculations using VASP.

Hi Chanchal,

You can do by using the Vesta sottware (http://jp-minerals.org/vesta/en/ - free). There you create your slab supercell, see the obtained structure and then export the POSCAR - The final file will appear as "file.vasp" and then you rename it to POSCAR. It works pretty well with me.

Hi Chanchal,

All these software are paid. If you have licensed of any above software then installation is not a big deal any software engineer or Linux familiar person with the help of installation guide can do installation.

You are using VASP I do not know that is MedeA+VASP or only VASP because both have different license.

Dear Shilendra

 I am using VASP 4.6 version. I think this version is not integrated with MedeA.

Thanks

Try to use our free online utility for that:

http://han.ess.sunysb.edu/substrate/

Hi Chanchal,

I second Joao's suggestion, VESTA works fine for these kinds of things. You may also wish to consider a nice set of convenience scripts called cif2cell (.http://sourceforge.net/projects/cif2cell/). These scripts can be run from your linux terminal and you can save a bit of time if all you want to do is convert crystallographic data files into something you can use to run a calculation. It also includes a very useful supercell generator. It's free and comes with a well-written manual.

I hope this is useful to you.

Hi Chanchal, Kindly go through this link. you will be able to do this. this is a free software.

https://compuphys.wordpress.com/2015/02/06/using-ase-to-create-surface-slabs/

Dear Maksim, I am using the online software which you recommended but I have one problem for taking the layer thickness. I want to make POSCAR of PtC (111) surface, what value of layer thickness will I choose?

Thanks in advance.

hi all,

i have a problem about install of vasp in linux pleas help me!!

its my error;

pgf90 -Mfree -g -O0 -c main.f

PGF90-S-0450-Argument number 1 to start_xml: kind mismatch (main.f: 376)

PGF90-S-0450-Argument number 3 to rd_poscar_head: kind mismatch (main.f: 424)

PGF90-S-0450-Argument number 4 to rd_poscar_head: kind mismatch (main.f: 424)

PGF90-S-0450-Argument number 5 to rd_poscar_head: kind mismatch (main.f: 424)

PGF90-S-0450-Argument number 6 to rd_poscar_head: kind mismatch (main.f: 424)

PGF90-S-0450-Argument number 3 to rd_pseudo: kind mismatch (main.f: 447)

PGF90-S-0450-Argument number 4 to rd_pseudo: kind mismatch (main.f: 447)

PGF90-S-0450-Argument number 5 to rd_pseudo: kind mismatch (main.f: 447)

PGF90-S-0450-Argument number 6 to rd_pseudo: kind mismatch (main.f: 447)

PGF90-S-0450-Argument number 7 to rd_pseudo: kind mismatch (main.f: 447)

PGF90-S-0450-Argument number 14 to rd_pseudo: kind mismatch (main.f: 447)

PGF90-S-0450-Argument number 15 to rd_pseudo: kind mismatch (main.f: 447)

PGF90-S-0450-Argument number 3 to reader_add_on: kind mismatch (main.f: 529)

PGF90-S-0450-Argument number 4 to reader_add_on: kind mismatch (main.f: 529)

PGF90-S-0450-Argument number 5 to reader_add_on: kind mismatch (main.f: 529)

PGF90-S-0450-Argument number 2 to dealloc_pp: kind mismatch (main.f: 577)

PGF90-S-0450-Argument number 3 to rd_pseudo: kind mismatch (main.f: 582)

PGF90-S-0450-Argument number 4 to rd_pseudo: kind mismatch (main.f: 582)

PGF90-S-0450-Argument number 5 to rd_pseudo: kind mismatch (main.f: 582)

PGF90-S-0450-Argument number 6 to rd_pseudo: kind mismatch (main.f: 582)

PGF90-S-0450-Argument number 7 to rd_pseudo: kind mismatch (main.f: 582)

PGF90-S-0450-Argument number 15 to rd_pseudo: kind mismatch (main.f: 582)

PGF90-S-0450-Argument number 1 to cl_modify_pp: kind mismatch (main.f: 586)

PGF90-S-0450-Argument number 1 to post_pseudo: kind mismatch (main.f: 588)

PGF90-S-0450-Argument number 2 to post_pseudo: kind mismatch (main.f: 588)

PGF90-F-0008-Error limit exceeded (main.f: 588)

PGF90/x86-64 Linux 16.10-0: compilation aborted

make: *** [main.o] Error 2

Please is there another way one can create other VASP files using the GUI like Materials studio and then send it to VESTA to convert the cif to vasp file just like the POSCAR ? Thanks

Hello, You can use 'structure manager' within CINEMAS(https://www.ikst.res.in/cinemas.php). There is a GUI based interactive surface builder utility.

A video tutorial on how to use 'structure manager' within CINEMAS: https://www.youtube.com/watch?v=GcWaBmAIXYA

CINEMAS is an integrated GUI based cross-OS(Windows/Ubuntu/Fedora) platform, where one can prepare calculations(GUI workflows), establish remote connections, execute calculations and post-process output data through integrated structure visualizer, numeric data plotter and even an in-built drawer to prepare figures for publication purpose. All in one place!

More tutorials: https://www.youtube.com/channel/UCi3u3VAMUqfcdyNDQbSzSHw

Thanks!

Has anyone used the site:-

http://han.ess.sunysb.edu/substrate/

lately?