Page 1 of 1

Constructing POSCAR and ideal INCAR for POLYMERS

Posted: Thu Mar 26, 2009 3:06 pm
by ey
dear Vasp users,
I hope you would help to a new user to construct input files for polymers. how can i add monomer structures to build a polymer?
Vasp manual seemed to me a bit complicated..
Thank you very much for your examples and advices..

Constructing POSCAR and ideal INCAR for POLYMERS

Posted: Tue Mar 31, 2009 4:32 pm
by admin
it has to be done in the POSCAR file.
Please don't forget to choose very small smearing (SIGMA=0.01) in INCAR and to use the Gamma -point only

Constructing POSCAR and ideal INCAR for POLYMERS

Posted: Fri Apr 17, 2009 8:39 am
by ey
thank you for advance;

What should i do to calculate a correct band structure for a conductive polymer in the INCAR and KPOINTS files?