[QE-users] k-resolved pdos
Dear QE users i have done k-resolved dos calculations in order to do projected band structure. now i have some k.pdos_atm#X_wfc outputs of projwfc.x. These output are different from pdos. i want to plot them by xmgrace.Could you please guide me to plot these k.pdos file with xmgrace? Best regardsMina ___ 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] Projected band structure
Dear all I would like to calculate projected band structure. could you please guide me regarding this? Best regardsMinaPHD of solid state physicsIran University of science and 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
[QE-users] forces and stress with ortho-atomic u projection
Dear users I want to do forces and stress (vc-relax) calculations in the presence of hubbard parameter U. i have used lda_plus_u_kind=0 and u_projection=atomic. i am using QE version 7. would you please help me to know that these calculations (forces and stress) can be done with ortho-atomic u_projection? Best regardsMinaIran university of science and 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
