Hi Everyone,
I am doing a single-point calculation on a 1D polymer in QE using PBE-PAW.
However, I am seeing an issue in the SCF iteration cycles. The first
iteration seems to print the right electronic energy but from iteration 2
the energy suddenly increases significantly and then the SCF ends up with
higher energy. I am a little confused about how to stabilize the SCF
iteration so the energy does not go up. Any suggestions will be highly
appreciated.
I am providing the output of the first three iterations of the SCF for deep
insights.
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iteration # 1 ecut= 120.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 1.348E-04 0.000E+00
total cpu time spent up to now is 13.7 secs
total energy = -304.41586797 Ry
estimated scf accuracy < 2.72932626 Ry
iteration # 2 ecut= 120.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.79E-03, avg # of iterations = 1.0
negative rho (up, down): 1.006E-04 0.000E+00
total cpu time spent up to now is 16.3 secs
total energy = -304.13553253 Ry
estimated scf accuracy < 0.76532583 Ry
iteration # 3 ecut= 120.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.06E-03, avg # of iterations = 6.0
negative rho (up, down): 5.328E-05 0.000E+00
total cpu time spent up to now is 19.4 secs
total energy = -304.26340272 Ry
estimated scf accuracy < 0.08826578 Ry
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Thanks
Rameswar Bhattacharjee
Georgetown University
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