Crystal/Structure Builder Software

Message

grassman · #1 Post by **grassman** » Fri Oct 07, 2005 12:13 am

Hello all. I was wondering if anyone might be able to suggest a decent software package for building structures and slabs. Something that could do a fair number of various crystal structures. It'd be nice to have something that could work out unit cells, too. It doesn't necessarily need to output coordinates in VASP's POSCAR format (although it would be nice). I've been doing it by hand, and it's getting a bit tedious (and difficult) for more difficult structures. I know p4VASP has a simple structure editor in it, but I was hoping to maybe find something a little more all-inclusive. Any suggestions will be appreciated! Thank you.

konglt · #2 Post by **konglt** » Fri Oct 07, 2005 12:53 pm

If you have enough money, Materials Studio or MS Modeling is a good choice.

yilmaz · #3 Post by **yilmaz** » Fri Oct 07, 2005 8:54 pm

you can build a unit cell on MOLDEN with mause and replicate it in 3 dimension as much as you want. it is free just search on google by "MOLDEN download" and download executable version for unix. it can create poscar files for vasp.

bruent · #4 Post by **bruent** » Tue Oct 25, 2005 9:26 am

My way is to establish a very complex unit cell in material studio, save it as SHELFX file, and open it with notepad and rewrite it into VASP INCAR files.....