[Pw_forum] error in projwfc.x
kulwinder kaur
kulwindercmp at gmail.com
Sat Dec 9 11:28:35 CET 2017
Dear QE users
I want to calculate the projected density of state with SOC of WSe2 with
QE. but the following error coming after the run of projwfc.x
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 148 59 18 25318 6373 1072
Max 149 60 19 25335 6418 1085
Sum 1189 475 151 202623 51143 8639
Gaussian broadening (default values): ngauss,degauss= 0 0.003675
Calling projwave_nc ....
MKL ERROR: Parameter 13 was incorrect on entry to ZGEMM
MKL ERROR: Parameter 13 was incorrect on entry to ZGEMM
MKL ERROR: Parameter 5 was incorrect on entry to ZHEEV
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiagh (5):
diagonalization (ZHEEV) failed
I am using full relativistic Norm-Conserving Vanderbilt PSeudopotential of
W and Se. Please help me out
--
Regards
*Dr. Kulwinder Kaur*
*National Postdoctoral fellow Department of Physics**Indian Institute of
Technology Madras*
*Chennai- 600 036*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171209/440190d4/attachment.html>
More information about the users
mailing list