One possibility would be to upload your structure (or in principle even your CASTEP .cell file) here:
https://www.materialscloud.org/work/tools/qeinputgenerator
This will give you fairly reliable input parameters (cutoff, sampling, etc...) and pseudopotentials for a scf calculation,
and then try to understand from this document https://www.quantum-espresso.org/Doc/INPUT_PW.html what else you need nicola On 14/11/2020 20:13, Husak Michal wrote:
Hi all I was working a lot with CASTEP last years ... I want to switch some my projects to QE + do head to head comparison with CASTEP. I am confused by some selected corresponding setup parameters conversion (I had handled the rest including input formats conversion myself): QE: etot_conv_thr (a.u.] CASTEP: geom_energy_tol (eV/atom) Should I simply recalculate eV to a.u. and multiply by number of atoms in unit cell ? Why the definition in QE/CASTEP differs ? QE: forc_conv_thr (a.u.) CASTEP: geom_force_tol (eV/angstrem) I have no idea how to convert this parameter .... QE: non existing criteria CASTEP: geom_disp_tol (angstrem) , Maximal atom displacement during a cycle .. Sound like QE does not check this criteria ? QE: ecutrho (Ry), default 4 * ecutwfc CASTEP: non existing parameter Any idea why CASTEP does not use this parameter ? QE: conv_thr , units not found/missing in manual, probably (a.u.) ? CASTEP: elec_energy_tol (eV/atom) Should I simply recalculate eV to a.u. and multiply by number of atoms in unit cell ? Why the definition differs ? Michal Husak UCT Prague, Department of Solid State Chemistry _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
