[Pw_forum] STM code questions

Paolo Giannozzi 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)  There’s 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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