which potential file should be used for periodic system for energy calculation

bandgap 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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