ABINIT Discussion Forums

Hello every one,
When I run the program to optimize the unit cell:
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#Optimization of the lattice parameters
occopt 7
tsmear 0.00099
angdeg 90 90 120
spgroup 194
AUTOPARAL 1
Chksymbreak 0
optcell 2
ionmov 2
ntime 400
dilatmx 1.05
ecutsm 0.5
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I have the following warning:
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-- !WARNING
src_file: vtorho.F90
src_line: 1515
message: |
For k-point number 97,
The minimal occupation factor is 0.219.
An adequate monitoring of convergence requires it to be at most 0.01_dp.
Action: increase slightly the number of bands.
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What is it and how can I solve it?
Thanks a lot for your help and time.
Asadi Yaser

hello friend


try to use a large value for nbands. and rerun the code.