I am using SSSP Precision (version 1.3.0). Thank you for the details, I was using cutoff_wfc= 60 but the table says 75 Ry for O which is the highest among all the atoms in my system. I am rerunning the relax calculations. I chose 60 for O checking the corresponding convergence tests for O.pbe-n-kjpaw_psl.0.3.1.UPF but now I notice that the O pseudopotential file is O.pbe-n-kjpaw_psl.0.1.UPF (which seems not tested in the link: https://www.materialscloud.org/discover/sssp/plot/precision/O). Are they the same?
Also, SSSP precision pseudopotential files are different types across the elements. For example, O and C are paw, Ca is ussp. I was curious about the combinations for any material as I was using BURAI previously which would notify if the types of pseudopotentials are different. Thanks, Chirantan Pramanik ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Nicola Marzari via users <users@lists.quantum-espresso.org> Sent: Tuesday, January 23, 2024 10:09 AM To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: Re: [QE-users] Phonon calculation does not converge Out of curiosity, wouldn’t a low cutoff (not that one should use it) miss a ghost state (that is very localized)? In passing, sssp pseudos are tested re not having ghosts, and have default suggested cutoffs. Just make sure you use the latest version 1.3 Nicola Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact On 23 Jan 2024, at 09:02, Lorenzo Paulatto <lorenzo.paula...@cnrs.fr> wrote: 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 users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
