[Pw_forum] Error in User Guide - ibrav

Andre Saraiva also at if.ufrj.br
Thu Mar 19 19:04:49 CET 2009

Dear developers,

I have noticed what I believe to be an error in the user guide for 
PWSCF. In the section "Input Data Description", the basis vectors for 
the Body Centered Tetragonal Bravais Lattice are strange. I believe the 
correct expression for v1 would be

v1 = (a/2)(-1,1,c/a).

Using the expression given in the user guide leads to errors in the 
crystal structure. The corrected expression seems to work just fine. I 
don't know if I can change the user guide myself or if it is alowed only 
for developers.


André Saraiva
PhD Student @  Koiller - Capaz Group
Universidade Federal do Rio de Janeiro
Instituto de Física
+55 21 25627343
also at if.ufrj.br

More information about the users mailing list