> First of all, you can find all the information about units of data in pw.x > input manual.
For conv_thr the units are missing in the manual (but is is probably (a.u.) >Regarding the ecutrho, it is a very important factor for any DFT calculation, ecutrho equivalent is impossible to find in any CASTEP manual mot in related materials. I will ask CASTP developers directly ... According trust_radius_max - there is not clear description in manual how it works, In manual is only written " Maximum ionic displacement in the structural relaxation. (bfgs only) " Does it mean BFGS runs until all shifts are less than this criteria ? ________________________________ From: users <[email protected]> on behalf of Yuvam Bhateja <[email protected]> Sent: Saturday, November 14, 2020 8:44:25 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] CASTEP to QE setup parameters conversions Hey Michal, First of all, you can find all the information about units of data in pw.x input manual. And yes, you can change the units and use, keep in mind about convergence criteria, QE uses total force where as some DFT codes uses max force present on a single atom. Regarding the ecutrho, it is a very important factor for any DFT calculation, some programs have different name, for example in SIESTA it is meshcuttoff. Please refer to input manual for detailed info of all parameters, it can be helpful. For your geom_disp_tol in CASTEP, you can check trust_radius_(min/max/ini) which offers the same purpose. All the energy units are in Rydberg, as mentioned in manual. Hope it helps. I am also facing similar problems by going from QE to SIESTA. Keep in touch Regards Yuvam On Sun, 15 Nov 2020, 12:43 am Husak Michal, <[email protected]<mailto:[email protected]>> 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<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[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
