[QE-users] Relax calculation of strontium hexaferrite using QE

[Paolo Giannozzi]

On Thu, Feb 4, 2021 at 3:56 PM ABDELHAMID AIT M\'HID <
a.aitmhid at edu.umi.ac.ma> wrote:


> since ibrav=4, a and c seems to be bad description of cell parameters try
> to use celldm(1) (in bohr) and celldm(3) instead (read pw.x input
> description)
>

using a and c is 100% equivalent to using celldm(1) and celldm(3), as long
as their values are correctly set in the correct units

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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