Hello,
I used TURBOMOLE740's RIPER module to calculate the band structure of periodic systems, when defining the bulk phase band structure of wurtzite GaP, it is defined as the open shell and the information of electron occupation below:
-------------------
AUTOMATIC OCCUPATION NUMBER ASSIGNMENT ESTABLISHED !
FOUND HALF-OPEN SHELL CASE WITH MULTIPLICITY 3
ORBITAL SYMMETRY ENERGY ALPHA OCC. BETA OCC.
(SHELL) TYPE PER ORBITAL PER ORBITAL
19 19a -1.17732 1 1
20 20a -0.69262 1 1
21 21a -0.42021 1 1
22 22a -0.38781 1 1
23 23a -0.38781 1 0
24 24a -0.38781 1 0
25 25a -0.20559 0 0
26 26a -0.20559 0 0
27 27a -0.20559 0 0
DO YOU ACCEPT THIS OCCUPATION ? DEFAULT=y
-------------------
The structure information section of the control fileļ¼
---
$symmetry c1
$redundant file=coord
$user-defined bonds file=coord
$coord file=coord
$atoms
ga 1 \
basis =ga pob-TZVP
p 2 \
basis =p pob-TZVP
---
How should this problem be solved?
