Messages

1

General Questions and Answers / Re: fix atoms in VASP structural optimization

« on: November 25, 2014, 19:09 »

Thanks for the fast answer, that was non trivial to find out but it worked.
I actually need the three coordinates to be fixed or not, so that approach did the trick for me.

Another related question, is it possible somehow to decide the order of the species when exporting the POSCAR? It seems to be ordering them alphabetically.
I'm just using VNL to build different POSCARs for complex surfaces. The INCAR and POTCARs I prefer to keep it editing by hand, since I did that for years, and I like to control the POSCAR species order to match my POTCARs of previous calculations.

Meanwhile I'm just moving the species coordinates blocks by hand after exporting.

2

General Questions and Answers / fix atoms in VASP structural optimization

« on: November 25, 2014, 12:26 »

Hi,

I'm trying the VNL package, it's a really nice tool. I prepared the POSCARs for different surfaces of a given system, in these calculations is usual to relax some topmost layers but to fix the bottom ones.
By using the VASP scripter plugin I didn't find an option to control which atoms will be optimized and which don't. Is there such an option? Or should I edit the T flags by hand after generating the POSCAR?

thanks,