[QE-users] ?????? error in raman spectrum calculation with SOC
so I should just turn off the lraman option in ph.in and get the vibration modes at gamma point, and the ph.out would tell me if they are Raman active, right? ---- ??: "Quantum ESPRESSO users Forum" https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 Sorbonne Universit?? 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
Re: [QE-users] error in raman spectrum calculation with SOC
Dear V(?), you can compute vibrational frequency, ad ph.x will also determine if they are Raman active by symmetry. But you cannot compute the effective Raman cross-section. Or the anharmonic Raman spectra weight, but that's anotehr story. hth On 12/8/22 12:21, V Sanger via users wrote: I'm trying to calculate raman spectrum with SOC. I used a norm-conserving fully relativistic psedopotential then the ph.out reported error. Does it mean that qe does not support raman calculation with SOC? If so, is there any other way to calculate it? %% Error in routine phq_readin (1): lraman, elop, and noncolin not programmed %% stopping ... ___ 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 listus...@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
[QE-users] error in raman spectrum calculation with SOC
I'm trying to calculate raman spectrum with SOC. I used a norm-conserving fully relativistic psedopotential then the ph.out reported error. Does it mean that qe does not support raman calculation with SOC? If so, is there any other way to calculate it? %% Error in routine phq_readin (1): lraman, elop, and noncolin not programmed %% stopping ...___ 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
