The calculation is not only not converging, it is actually diverging.
Changing alpha_mix and increasing nmix_ph can help, but it may also
indicate something wrong with the calculation. I.e. a metal treated as
semiconductor, or a ghost in the pseudopotential (which may be likely if
you use norm-conservig cutoff with an ultrasoft dataset)
hth
On 1/23/24 08:47, Chirantan Pramanik wrote:
Hello All,
I was running Phonon for a few systems of carbonate minerals for a
long time. Recently I used SSSP pseudopotential for PBE and faced a
problem like the one pasted below. Optimization and SCF calculations
are properly done. But phonon calculation is not converging. Please
help. I think changing alpha_mix can be useful, but for my stable and
optimized system, it should converge easily.
section from ph.x output:
iter # 97 total cpu time : 1799.1 secs av.it.: 84.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.595E+08
iter # 98 total cpu time : 1822.7 secs av.it.: 92.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.870E+10
iter # 99 total cpu time : 1846.5 secs av.it.: 92.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.585E+10
iter # 100 total cpu time : 1869.3 secs av.it.: 88.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.897E+09
End of self-consistent calculation
No convergence has been achieved
Please help in this regard.
Thanks and Regards,
Chirantan
Chirantan Pramanik
Postdoctoral Researcher
Dept. of Earth and Planetary Sciences
Weizmann Institute of Science
Rehovot, Israel
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