[Pw_forum] Tiwisted bilayer graphene scf calculation

[Paolo Giannozzi]

On Fri, 2014-02-21 at 23:51 +0900, Pourya Ayria wrote:

> CELL_PARAMETERS{angstrom}

there is a missing space between CELL_PARAMETERS and {angstrom}
> 10.8000  1.2471 	0
> 4.3200 	9.9766  	0
> 0.0       0.0           6.7

> ATOMIC_POSITIONS {angstrom}
> C 0	0	0

> C 0	0	6.7

these two atoms are overlapping

P.
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222