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
Moderators: Global Moderator, Moderator
-
ey
Constructing POSCAR and ideal INCAR for POLYMERS
Last edited by ey on Thu Mar 26, 2009 3:06 pm, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Constructing POSCAR and ideal INCAR for POLYMERS
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
Please don't forget to choose very small smearing (SIGMA=0.01) in INCAR and to use the Gamma -point only
Last edited by admin on Tue Mar 31, 2009 4:32 pm, edited 1 time in total.
-
ey
Constructing POSCAR and ideal INCAR for POLYMERS
thank you for advance;
What should i do to calculate a correct band structure for a conductive polymer in the INCAR and KPOINTS files?
What should i do to calculate a correct band structure for a conductive polymer in the INCAR and KPOINTS files?
Last edited by ey on Fri Apr 17, 2009 8:39 am, edited 1 time in total.