[Wien] Problem faced during elastic calculation

[Lyudmila Dobysheva]

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.
> ---------------------------------------------------------------------------------------------------
> 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
> ------------------------------------------------------------------------------------------------------

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
------------------
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