[Pw_forum] STM code questions
paolo.giannozzi at uniud.it
Mon Jun 17 11:06:31 CEST 2013
On Sat, 2013-06-15 at 17:11 -0700, David Pullman wrote:
> 1) The wavefunction (psic) is stored in a 1-D
> array. After psic has been transformed to real
> space, does the index run over a, then b, then c
> (a,b,c are the lattice vectors)?
the format of the real-space arrays is explained here:
> 2) Theres a comment at the beginning of
> stm.f90, It may not properly work if the slab
> has two symmetric surfaces. Why would symmetric
> surfaces present a problem?
the only reason I can think of is the symmetrization.
If you have two symmetric surfaces, you have symmetry
operations that send one of surfaces into the other.
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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