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
