[Pw_forum] Succeeded in geometry optimisation but failed in band calc.

[Paolo Giannozzi]

On Tue, 2013-06-11 at 15:34 +1000, Hongze Xia wrote:

> Someone told me that for "bands" and "nscf" they are basically the
> same.

"nscf" provides Kohn-Sham eigenvalues and eigenvectors, plus occupations
and weights, for a uniform grid of k-points in the Irreducible Brillouin
Zone. "bands" provides Kohn-Sham eigenvalues and eigenvectors for the
specified list of k-points.

> In the attempt to solve the "c-band not converged" problem 

go into PW/src/c_bands.f90, locate function "test_exit_condition",
increase the number of iterations (chenge 5 to 10, for instance)

P.
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222