[Pw_forum] Succeeded in geometry optimisation but failed in band calc.
paolo.giannozzi at uniud.it
Tue Jun 11 12:28:33 CEST 2013
On Tue, 2013-06-11 at 15:34 +1000, Hongze Xia wrote:
> Someone told me that for "bands" and "nscf" they are basically the
"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)
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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