[QE-developers] Problem with diagonalization

[Davide Ceresoli]

Dear Aditi,
     open your inputs with XCrysden and in both cases you will see
that atoms are on top on each other. I'm surprised it works.

Best,
D.



On 7/8/22 08:53, Aditi Chandrasekar wrote:
> Dear Developers,
> 
> I am trying a simple scf calculation on the reported crystal structure of Na2S. 
> I am getting the error:
> 
>   Error in routine cdiaghg (104):
>       S matrix not positive definite
> 
> I tried changing the diagonalisation method to cg, I tried doing a serial run 
> with pw.x -ndiag 1, I have tried changing the degauss value and the conv thresholds.
> 
> Please find the attached input.
> 
> Kindly let me know how to get the pbe scf energy for Na2S using quantum espresso.
> 
> Regards,
> 
> Aditi
> 
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   Davide Ceresoli
   CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at cnr.it
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