[QE-users] xspectra simulation problem

Dear Expert and Users of QE DFT. I am facing a problem to carry out Xspectra simulation for CdS. I am trying to do a simulation to remove an electron from a 3d orbital as given in the following script but it is showing an error (Error in routine invmat (1): error in DGETRF). Can anyone help me

Re: [QE-users] Phonon calculations using SCAN functionals

On Sun, Nov 8, 2020 at 5:12 PM p ul wrote: > Then the ph calculation didn't work because 'The phonon code with meta-GGA > functionals is not yet available' > this is the correct behavior: SCAN is a meta-GGA functional Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,

[QE-users] Phonon calculations using SCAN functionals

Dear QE community, I am trying to run a phonon calculation using SCAN functionals. After including the libxc library to the QE installation I run before the electronic calculation with pw (the strange thing is that it didn't work with more than one processor), attached input and output for a water

[QE-users] Regarding realaxtion time

Dear all, Can anyone please tell how to find relaxation time for electrons with the help of Quantum espresso. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org