Re: [QE-users] the units of the phonon linewidth
Dear ZhouChao The units for phonon linewidth are expressed in GHz in elph.gamma.X files but in gam.lines files it is expressed as THz units. Regards Ramesh GITAM, Vizag, India On Wed, Nov 29, 2023 at 7:33 PM zhouchao via users < users@lists.quantum-espresso.org> wrote: > Dear Quantum ESPRESSO Experts, > > I hope this message finds you well. I am writing to seek clarification on > the units of the phonon linewidth, specifically within the elph.gamma* > output in Quantum ESPRESSO. > > Could you kindly confirm whether the units of the phonon linewidth in > elph.gamma* are expressed in THz? I have been using the formula λqv = γqv > / (πhN(EF)Ωqv^2) to calculate the electron-phonon coupling constant for a > specific mode, and I obtained a value of 28 for λqv. I would appreciate > your expertise in assessing the reasonableness of this result. > > Your guidance on this matter would be immensely valuable to my research, > and I thank you in advance for your time and assistance. > > Best regards, > > zhouchao > ___ > 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
Re: [QE-users] [QE-GPU] High GPU oversubscription detected
On 11/27/23 11:32, Yin-Ying Ting wrote: Based on the *environment.f90* file, this message is triggered when /nproc > ndev * nnode * 2/. If I understand correctly, I have nproc (Number of parallel processe)=4, ndev(Number of GPU Devices per Node) =4 and nnode (Number of Nodes)=1. This condition seems to be false (4 > 8). Despite this, the message still appears. All 4 GPUs were active during the run. funny. Even funnier, the number of GPUs actually used does not seem to be written anywhere on output. Add a line printing nproc, ndev, nnode just before the warning is issued, recompile and re-run. One (at least) of those numbers is not what you expect. Computers are not among the most reliable machines, but they should be able to find out who is larger between 4 and 8 Paolo -- Paolo Giannozzi, DMIF, Univ. Udine, Italy *** AVAILABLE POST-DOC POSITION: *** https://physicslab.uniud.it/persone/paolo-giannozzi/advert ___ 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] the units of the phonon linewidth
Dear zhouchao, in the output file of ph.out with 'electron_phonon'= 'interpolated' or 'simple' you should already have the values of both gamma and lambda, with the corresponding unit of measure. You can find the same information inside elph_dir/elph.inp_lambda*, one for each q point. Note that gamma has the unit of measure of frequency, and in QE is reported in GHz, while lambda is adimensional. Hope this help Best Chiara Cignarella PhD student EPFL - THEOS Da: users per conto di zhouchao via users Inviato: mercoled?? 29 novembre 2023 15:02:23 A: users Oggetto: [QE-users] the units of the phonon linewidth Dear Quantum ESPRESSO Experts, I hope this message finds you well. I am writing to seek clarification on the units of the phonon linewidth, specifically within the elph.gamma* output in Quantum ESPRESSO. Could you kindly confirm whether the units of the phonon linewidth in elph.gamma* are expressed in THz? I have been using the formula ??qv = ??qv / (??hN(EF)??qv^2) to calculate the electron-phonon coupling constant for a specific mode, and I obtained a value of 28 for ??qv. I would appreciate your expertise in assessing the reasonableness of this result. Your guidance on this matter would be immensely valuable to my research, and I thank you in advance for your time and assistance. Best regards, zhouchao ___ 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] the units of the phonon linewidth
Dear Quantum ESPRESSO Experts, I hope this message finds you well. I am writing to seek clarification on the units of the phonon linewidth, specifically within the elph.gamma* output in Quantum ESPRESSO. Could you kindly confirm whether the units of the phonon linewidth in elph.gamma* are expressed in THz? I have been using the formula ??qv = ??qv / (??hN(EF)??qv^2) to calculate the electron-phonon coupling constant for a specific mode, and I obtained a value of 28 for ??qv. I would appreciate your expertise in assessing the reasonableness of this result. Your guidance on this matter would be immensely valuable to my research, and I thank you in advance for your time and assistance. Best regards, zhouchao___ 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
