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: http://www.quantum-espresso.org/wp-content/uploads/Doc/developer_man/developer_man.html#SECTION00070000000000000000 > 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. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
