08.01.2021 09:52, upasana chauhan wrote:
I was doing elastic calculations for cubic structure. I found this error
while doing initialization for tetra.
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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
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It is difficult to say without details, but it looks like you could not
make even simple scf cycle. Have you conducted the simple one?
Now it can be only seen that your tetra.inst contradicts your tetra.struct.
So try and describe your calculation with more details, send the
mentioned files (tetra.inst and tetra.struct), the initial ones from
which you had started the elastic calculation, maybe jobs tetra.job.
There also can be eos.job, was it good?
Best wishes
--
Lyudmila Dobysheva
------------------
http://ftiudm.ru/content/view/25/103/lang,english/
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
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