[QE-users] [SPAM] CONVERSION OF CELL_PARAMETERS (Angstrom) to alat(Bohr) or celldm & cell2ibrav.x

[KENNETH SANDINAH]

Thank very much.
I will take another look.

Regards.

On Sat, 20 Aug 2022, 7:37 am , <lorenzo.paulatto at cnrs.fr> wrote:

> Dear Kenneth,
> Converting from angstroms to Bohr is not very difficult, I'll let you
> figure it out. You can also use scan_ibrav.x if during the relaxation
> process the axes have rotated. Kind regards
>
> On Aug 20, 2022 01:47, SK <ksandinah at st.ug.edu.gh> wrote:
>
> Hello All,
> I am a bit new to QE and DFT and need some assistance.
> I know for unit cell coordinates, we either use:
> 1. ibrav=0 and then specify cell_parameters OR
> 2. ibrav>0 and then specify either celldm(1-6) or COSAB etc.
> My input file currently has ibrav=0 and cell_paramters specified. At the
> start of vc-relax output, a celldm is generated but I believe it is
> unrelaxed.
> After relaxation, I wish to proceed with scf, nscf, bands calculations
> using ibrav>0 (as recommended) and specify celldm in subsequent input
> files.
> My problem is after relaxation, final relaxed coordinates in output file
> are presented in cell_parameters (angstrom) and not celldm as I wish to
> use in subsequent input files. So I am not sure which relaxed
> coordinates to transport to new scf.in file.
> Also about using cell2ibrav.x to convert my "cell_parameters (angstrom)"
> to "ibrav and appropriate celldm"; I am a little unsure what to input
> when it gets to this stage:
> Enter alat (or 'x' to skip if axis are in bohr): Because I now seek alat
> and my cell_parameters where in Angstrom.
> Kindly assist me clarify how to go about both methods.
>
> Kenneth Sandinah
> MPhil Physics Student
> University of Ghana
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> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
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