[Wien] FERMI' - INTEGRATION FAILED.

[shamik chakrabarti]

Dear Wien2k users,

                I have seen the previous mailing list, in which I have
encountered the same error & overcome the same problem by increasing the
number of k points. In this case also I have increased the k points from 2
to 8 & the simulation is running now till without error. However, only one
structure is completed in volume optimization & I have to wait to see
whether there are no errors in subsequent structural optimization.
Prof. Peter Blaha also commented that we may use TEMP with 0.002 instead of
TETRA. However, my query is if we do change that, I think, we should need
to run structural optimization from scratch, is it so?

with regards,

On Tue, 21 May 2024 at 19:05, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>                           I have started a simulation on metal doped
> LiMO2. Pristine LiMO2 was completed smoothly. However, when doping with
> some other metal partially in place of M, the volume optimization was run
> smoothly for -5 & -3 % case.struct. The error appeared when it started to
> simulate -1% case.struct. The error is
>
> 'FERMI' -  INTEGRATION FAILED.....STOP IN DOS
>  'FERMI' -  RESULT OF INTEGRATION:  215.89806; SHOULD BE:  216.00000
>
> I am using 2 k-points for 32 atomic cell with AFM configuration. I am
> using -orb -nlvdw.
>
> Looking forward to your response in this regard.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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