Hello Lorenzo Paulatto and Nicola Marzari, I performed relax and scf both with the prescribed cutoff as discussed in the previous mail and now I am running phonon. I am trying to increase the 'nmix_ph' to 16 as I have more memory available in the server, but the error says, 'Error in routine phq_readin (1): Wrong nmix_ph'. I checked online where 'https://lists.quantum-espresso.org/pipermail/users/2015-October/033664.html' Prof. Paolo Giannozzi said to keep it below 5, but in 2015. So what is going on? Please help, I never included nmix_ph before, but using more memory and speeding up the phonon calculation will help me a lot.
Regards, Chirantan ________________________________ From: users <[email protected]> on behalf of Lorenzo Paulatto <[email protected]> Sent: Tuesday, January 23, 2024 10:02 AM To: [email protected] <[email protected]> Subject: Re: [QE-users] Phonon calculation does not converge 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 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
