[QE-users] S matrix not positive definite.

[Poonam Kaushik]

Dear QE users,
I want to do a relax calculation for FeS. My SCF calculations are working
well, and I observed the forces

 Total force =    11.363091     Total SCF correction =     0.000042
 entering subroutine stress ...
      total   stress  (Ry/bohr**3)                   (kbar)     P=82028.12
   0.53728239   0.00000000   0.00000000      79036.96      0.00      0.00
   0.00000000   0.53728239   0.00000000          0.00  79036.96      0.00
   0.00000000   0.00000000   0.59828306          0.00      0.00  88010.46,

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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