[QE-users] Phonon calculation does not converge

[Chirantan Pramanik]

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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