[Pw_forum] Trouble with SCF calculation in PW

[Paolo Giannozzi]

On Wed, 22 Oct 2003, Steven Kirk wrote:

>     A = 14.0289, B = 11.2105, C = 4.216681, COSAB = 0, COSAC = 0, COSBC = 0,

there is a problem with "crystallographic" input in the version of PWscf
available on the web. In PW/input.f90, replace the line
     celldm_ (1) = a * bohr_radius_angs
with
     celldm_ (1) = a / bohr_radius_angs
(a is in A, celldm(1) in Bohr radii: the latter is printed in the
output, so you may easily verify what the code is using).
Alternatively, you can download the last version from CVS. Please
let us know if this solves your problem

Paolo Giannozzi