[Pw_forum] ZnO- meta gga problem

chaitanya varma chvar81 at yahoo.co.in
Fri Apr 22 16:45:29 CEST 2016


Sir,I tried to run scf for ZnO-wurzite structure without using functionals and with functionalsI got output when i used hybrid functionals like pw86pbe, b3lypv1r etc 
but when i tried with meta gga like tb09 or tpss or m06l i am getting the following errorSelf-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine cdiaghg (225):
     S matrix not positive definite
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
i tried with different pseudopotentials but still the same error with meta gga s only
Please help me in understanding the problem, where i was going wrong.
thank youregards Chaitanya Varma M  
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