Most likely the tetragonal distortion splits some atoms.
Therefore tetra.inst does not fit tetra.struct
Remove tetra.inst (rm tetra.inst)
and initialize again.
Am 08.01.2021 um 06:52 schrieb upasana chauhan:
Dear users,
Greetings !
I was doing elastic calculations for cubic structure. I found this error
while doing initialization for tetra.
---------------------------------------------------------------------------------------------------
ERROR !!! nstop,iter,tets,test 362 2 9.999999974752427E-007
nstop,iter,tets,test 362 1 9.999999974752427E-007
You have to change your atomic configuration in tetra.inst
ERROR !!! NUMBER OF ELECTRONS NE IZ 16.0000000000000 11 NUMBER OF
ELECTRONS NE IZ 8.00000000000000 16 NUMBER OF ELECTRONS NE IZ
53.0000000000000 8
You have to change your atomic configuration in tetra.inst or Z in
tetra.struct
------------------------------------------------------------------------------------------------------
Kindly tell the solution.
Thanks!
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