[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*
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