[QE-users] Phonon calculation does not converge
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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] GPU and CPU jobs
On 22/01/2024 14:15, 526587466--- via users wrote: How to run one GPU and another CPU job (QE7.3 version) in one node? It seems that it sometimes cannot work in one node synchronously. I don't understand what you mean. If you want to run on GPU's (Nvidia for now), you have to compile the code with the HPC SDK of NVidia, then launch it (with mpirun). Each MPI process will start on a CPU, will bind to a GPU and execute on either CPU or GPU according to what the code is instructed to do. This is all you can (and should) do. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ 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
[QE-users] [SPAM] GPU and CPU jobs
Dear Developers, How to run one GPU and another CPU job (QE7.3 version) in one node? It seems that it sometimes cannot work in one node synchronously. Thanks so much. Roc HTU ___ 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
