Dear Mohaddeseh;
I am not familiar with this error in DFT+U calculations, but in the case of
phonon calculations, this error might be resolved by changing the pseudo
potential.
Best regards;
Mona Asadi Namin
Graduate student
Center for simulational physics
University of Georgia
Hi Iurii,
Thanks so much for your help. My code is working now, I think there was an
error somewhere in
Modules/set_hubbard_l.f90
Modules/set_hubbard_n.f90
PW/src/tabd.f90
As after redownloading / compiling with my new Hubbard channels everything
seemed to worked fine.
Thanks also for pointing
Hi Sergey,
if you look at the output lines:
Exchange-correlation= GGA_X_PBE+GGA_C_PBE
( 0 0 3 4 0 0 0)
you see that the gga indexes are 3 and 4, while the IDs for libxc pbe are
101 and 130, so that means that the program is using the internal pbe, not
