Dear QE users, I have massive problems with converging the phonon scf for a layered TMD (bulk calculation). Here are the last lines of the PHONON output
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iter # 95 total cpu time : 3975.1 secs av.it.: 8.3
thresh= 4.694E-07 alpha_mix = 0.300 |ddv_scf|^2 = 6.601E-12
iter # 96 total cpu time : 3987.5 secs av.it.: 8.3
thresh= 2.569E-07 alpha_mix = 0.300 |ddv_scf|^2 = 7.102E-12
iter # 97 total cpu time : 3999.9 secs av.it.: 9.1
thresh= 2.665E-07 alpha_mix = 0.300 |ddv_scf|^2 = 2.096E-11
iter # 98 total cpu time : 4011.2 secs av.it.: 8.4
thresh= 4.579E-07 alpha_mix = 0.300 |ddv_scf|^2 = 1.120E-12
iter # 99 total cpu time : 4023.8 secs av.it.: 10.8
thresh= 1.058E-07 alpha_mix = 0.300 |ddv_scf|^2 = 8.827E-12
iter # 100 total cpu time : 4035.6 secs av.it.: 8.9
thresh= 2.971E-07 alpha_mix = 0.300 |ddv_scf|^2 = 1.223E-11
End of self-consistent calculation
No convergence has been achieved
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The scf hits |ddv_scf|^2 = 7.292E-11 at iteration # 30.
Single layer calculations never had this problem.
The structure has been relaxed up to "forc_conv_thr =
2.0D-5".
This problem never comes out at Gamma, and trying coarser meshes usually
gives no problems with the convergence.
I attach the input and output of the PHONON for reference.
Any help will be highly appreciated.
Thank you in advance,
Fabrizio
--
*Fabrizio Cossupostdoctoral fellow at APCTP (Asia Pacific Center for
Theoretical Physics)*,
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uc-elph.in
Description: Binary data
elph.out.gz
Description: application/gzip
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