Hi, I am getting an error "S matrix not positive definite" when I am trying to do a nscf calculation for band structure of unit cell MoS2 after a successful scf run. The same input file (both for scf and nscf ) ran successfully with pw.x version 5.3.0
Attached is the input file for nscf calculation. Regards -- Soumyajyoti Haldar Uppsala University
mos2.nscf.in
Description: Binary data
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
