I am trying to calculate phonons at gamma. Ground state calculation has already been done. In the second stage of calculation of d/dk, I get the following message:
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 60 60
ecut(hartree)= 46.000 => boxcut(ratio)= 2.02987
mkrho.F90:531:BUG
the bandfft tabs are not allocated !
Action : contact ABINIT group.
.Delivered 1 WARNINGs and 4 COMMENTs to log file.
-P-0000
-P-0000 leave_new : decision taken to exit ...
My parallelisation parameters are the following:
#Parallelisation parameters
npkpt 108
npspinor 1
npband 3
npfft 1
bandpp 4
paral_kgb 1
Wonder if it is really a BUG or an error on my part.
Thank you,
George