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
ZnO.scf.in
Description: Binary data
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
