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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