Hi there
Would you please tell me if we set the parameter
GfnQPdb="none" what is the data in o.bands-sp1file?
are they KS energies without quasi particle corrections?
one more question
when I use some pseudo potentials,
the MAXGvec that is presented with the command yambo -i -V RL
is changed in yambo.in file by itself?
Thanks
S. Ataei, University of Tehran, Iran
Question
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
-
Daniele Varsano
- Posts: 4231
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Question
Dear Smaneh,
Best,
Daniele
YesGfnQPdb="none" what is the data in o.bands-sp1file?
are they KS energies without quasi particle corrections?
The MaxGvecs, by default is the max number of the Gvector in the wavefunction according to the energy cutoff you used in the ground state calculation. You can lower this value if you have memory issues, but the precision of the calculation can be affected and has to be checked.the MAXGvec that is presented with the command yambo -i -V RL
is changed in yambo.in file by itself?
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/