help, DFT + U affect the parameters of the cell !

[mohamed khuili]

Thank you Mr. Krack
I began by optimizing the cell, using "CELL_OPT" and supercelle of 3X3X3, I 
got good results vector (a) and (b) and (c) "alpha" "beta" and " gamma ", 
but I get a gap 0.57ev smaller than that of the experimental 3.4 ev. and 
the littérarure this is normal that the DFT underestimates the binding 
energy of the Zn-d semi-core states and Applied sowe-have the DFT + U, I 
redid the same calculation, I used "RUN_TYPE CELL_OPT "I got close to the 
experimental gap, but I lost my optimized abc alpha beta and gamma 
parameter:
a = 3.259 became 3.0
b = 3259 became 3.0
c = 5.22 became 4.9
the question is:
- How can I apply DFT + U without losing vleurs my vectors I got on DFT?
- Is what I should use "RUN_TYP GEO_OPT" instead of "RUN_TYPE CELL_OPT"
I met Mr. David Benoit University of HULL, in Rabat in Morocco in the 
project "CAPZEO" and if I understood what he told me, he suggested I try 
with the "* smearing of the MO occupation*" section to 
relocate(delocalised) the electron orbitals of the 3d of Zinc, but I did 
not come to do
I ask you, Mr Matthias to help me solve this problem
Thank you
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