[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160422/699f4b35/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ZnO.scf.in
Type: application/octet-stream
Size: 1445 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160422/699f4b35/attachment.obj>
More information about the users
mailing list