[QE-users] S matrix not positive definite.

[Paolo Giannozzi]

On Sun, Jun 7, 2020 at 11:26 AM Poonam Kaushik <poonamkaushik40 at gmail.com>
wrote:


> I want to do a relax calculation for FeS. My SCF calculations are working
> well
>

no they aren't. Somebody else already told you, but you didn't pay attention

 Total force =    11.363091     Total SCF correction =     0.000042
>  entering subroutine stress ...
>       total   stress  (Ry/bohr**3)                   (kbar)     P=82028.12
>

these numbers are completely absurd. Likely, your structure is very wrong.

PG

>
> when I am doing relax calculations I am getting this error
> '' Error in routine cdiaghg (169):
>      S matrix not positive definite''
>
> to resolve this error I changed the ecut value,  number of k points,
> number of processors, but nothing is working. I am also attaching my relax
> input and output file.
> I'll be very thankful for any suggestions.
>
> Warm regards,
> Poonam Sharma
>
>
>
>
>
> -------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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