[Wien] question about the Wien2k_14

bruce.tian brucetian8080 at gmail.com
Mon Sep 29 13:29:45 CEST 2014


Dear all:
I have two questions about the new version.

1.How to avoid "EFG-MATRIX is a NULLMATRIX"?
For cubic cell it is said running "runsp -s -so lapw1" before normal scf
can avoid the problem. But for v14 it seems does not work. What is the
problem? Is the message "EFG-MATRIX is a NULLMATRIX" important for the
calculation or in the scf iteration this problem can be corrected
automatically? For other lattice, such as hcp, how to avoid the problem?

2.For the eloss calculation of fcc Ni the results are different from those
calculated by v13. Has some important change been made to the optic
package? The eloss calculated by v13 is more resonable than the one by v14
(in both calculation no error reported).

Thanks!

best regards
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