Dear 耿慧远,
the pseudopotential file contains the (pseudized) potential that the
atom's nucleus and core electrons apply on the surrounding chemical
environment. This potential depends on the functional used o do the
all-electron reference calculation for the atom. If you do this
calculation with PZ you will get a PZ local potential, if you do it with
PBE you will get a PBE local potential.
Doing the local potential with a functional and then using in a
plane-waves calculation with another functional is inconsistent. You may
get results that fit better some experimental data, but this is purely
accidental and does not give any insight about the reason of the
improvement.
kind regards
On 19/06/17 12:28, 耿慧远 wrote:
Dear colleagues,
I read a slides wrote by Dr. Paolo Giannozzi on the lattice constant
of graphite. /
/If we set input_dft='PZ' but with a PBE pseudopotential, the obtained
lattice constant is very close to experiment.
If we set input_dft='PZ' and with a LDA pseudopotential, the obtained
lattice constant is far smaller than experiment.
I understand that LDA can be a rough replacement fore the vdW
correction. But why the PP must be generated in the PBE form ?
Best regards,
Huiyuan Geng
Harbin Institute of Technology, China
/
/
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
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