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
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Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
re.in
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re.out
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