Re: [QE-users] meaning of Sym.Ops. (with q -> -q+G )
On 23/02/2023 11:56, KRISHNENDU MUKHERJEE wrote: 3 Sym.Ops. (with q -> -q+G ) Can you please let me know what does Sym.Ops. (with q -> -q+G ) mean? it means that there is a symmetry operation that sends q into -q+G, where G is a reciprocal-lattice vector 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] Electronic band structure calculation for each q in ph.x
Dear pw-user, I note that during ph.x calculation, electronic band structure is calculated for each q. Can you please let me know why? I guess the probable reason could be that, it is important to know the Fermi energy surface to calculate the phonon dispersion. Thank you, Regards, Krishnendu Mukherjee, Ph.D., Principal Scientist, CSIR-NML, India. ___ 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] Electronic band structure calculation for each q in ph.x
The phonon code needs the wave functions at each k+q point. Kind regards On February 27, 2023 7:45:25 a.m. GMT+01:00, KRISHNENDU MUKHERJEE wrote: > > > > >Dear pw-user, > > > > >I note that during ph.x calculation, electronic band structure is calculated >for each q. Can you please let me know why? I guess the probable reason could >be that, it is important to know the Fermi energy surface to calculate the >phonon dispersion. > > > > >Thank you, > >Regards, > >Krishnendu Mukherjee, Ph.D., > >Principal Scientist, > >CSIR-NML, > >India. > ___ 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] meaning of Sym.Ops. (with q -> -q+G )
Thank you Paolo for the explanation. Regards, Krishnendu - Original Message - From: "paolo giannozzi" To: users@lists.quantum-espresso.org Cc: "KRISHNENDU MUKHERJEE" Sent: Sunday, February 26, 2023 1:34:53 PM Subject: Re: [QE-users] meaning of Sym.Ops. (with q -> -q+G ) On 23/02/2023 11:56, KRISHNENDU MUKHERJEE wrote: > 3 Sym.Ops. (with q -> -q+G ) > Can you please let me know what does Sym.Ops. (with q -> -q+G ) mean? it means that there is a symmetry operation that sends q into -q+G, where G is a reciprocal-lattice vector 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] Bands calculation with lda+U and constrained magnetization
Hi All, I've seen this problem posted in a few places, and I'm sure it has been answered but not in the places I've looked. lda+U computations only work with constrained magnetization (i.e. nspin=2), but the bands.x executable throws an error "The bands code with constrained magnetization has not been tested" when run with this. I've tried this with QE7.0 and QE6.5, same error. Deleting all the magnetization inputs in the pw.x bands calculation didn't seem to work. Does anyone have a workaround for this? Thanks, Miles Johnson PhD Candidate in Applied Physics California Institute of Technology ___ 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
