which potential file should be used for periodic system for energy calculation
qzha... at gmail.com
Wed Jan 30 04:15:18 CET 2013
Hi! Could anyone tell me which potential file should be used for periodic
system for energy calculation? I used an example in the test directory QS,
"NE-hybrid-HSE06-lda.inp". For the calculation, I just change the PERIODIC
from NONE to XYZ. and keep the basis and the potential file unchanged,
which are . In the output, the following warning exists:
*** WARNING in hfx_types:hfx_create_neighbor_cells Periodic ***
*** Hartree Fock calculation requested without use of a truncated ***
*** potential. This may lead to unphysical total energies. Use a ***
*** truncated potential to avoid possible problems.
In addition, how can I let the code print out the eigen value of some
unoccupied orbitals in the DOS file?
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