[QE-users] CASTEP to QE setup parameters conversions

[Paolo Giannozzi]

On Sat, Nov 14, 2020 at 9:07 PM Husak Michal <Michal.Husak at vscht.cz> wrote:


> For conv_thr the units are missing in the manual (but is is probably (a.u.)
>

>From the header:

        All quantities whose dimensions are not explicitly specified are in
RYDBERG ATOMIC UNITS

and from the description of conv_thr:

                Convergence threshold for selfconsistency:
                   estimated energy error < conv_thr
                (note that conv_thr is extensive, like the total energy).

So conv_thr is an energy, and is in Ry.


> ecutrho equivalent is impossible to find in any CASTEP manual


CASTEP uses norm-conserving pseudopotentials only, if I remember correctly,
so the cutoff on the charge density (ecutrho) can be set to
ecutrho=4*ecutwfc.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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