Re: [QE-users] DFT Calculation with expermental results

Hey, I am no expert either but I will try to help with what I have learned so far. 1) Yeah, you can initiate the calculation with your original cell parameter and then go relaxing your cell and atoms. And then that final cell parameter can be used for single point calculation (scf) to find band

[QE-users] DFT Calculation with expermental results

dear Users, hope you are doing well. my name is Ismail a Ph.D. Moroccan student. Please I have some questions if you don't mind. I am trying to study the magnetic behaviour of thin layers of ZnO doped with transition metals (Co, Ni, Fe) using DFT calculation, I am a beginner on DFT calculation

[QE-users] negative sign of magnetization

Dear Users i run a SCF calculation for my suppercell ZnO:Ni with starting magnetization=0 for Zn and O, and starting magnetization=-1 for Ni, then I got a negative sign of total magnetization -- total magnetization =-4.00 Bohr mag/cell absolute magnetization=

Re: [QE-users] OPENMP preprocessor tag

Hi, the __OPENMP preprocessing variable, with two underscores, has been superseded by _OPENMP, with one underscore. All OpenMP-aware compilers should automatically set _OPENMP. The contents of include/defs.h.README was obsolete and has been updated recently. Paolo On Sun, Sep 27, 2020 at 11:12

[QE-users] Regarding Hybrid functionals in QE

Dear all, How can we get exchange correlation functions like Hybrid B3LYP or GW methods in Quantum espresso for improving the band gap of our material. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list

[QE-users] OPENMP preprocessor tag

Hello, May be this is not important or irrelevant, but I noticed when I select to build MPI/OpenMP hybrid version of QE ("--enable-openmp --enable-parallel"), configure script does not activate "-D__OPENMP" tag (as it shown in include/defs.h.README). Is this tag irrelevant for all practical