[QE-users] error in relaxation

[Paolo Giannozzi]

On Sun, Jun 7, 2020 at 5:15 PM shkwon <shkwon4983 at naver.com> wrote:

> &control
>
pseudo_dir='C:\QE\Quantum ESPRESSO 32-bit 5.3.0-serial\pseudo'
>
/
>

this marks the end of the namelist. The  next three lines are ignored

>   calculation = 'relax'
>   prefix = 'Si7v',
>   disk_io = 'high'
>
Paolo

/
> &system
>   ibrav = 1,
>   celldm(1) = 10.26,
>   nat = 7,
>   ntyp = 1,
>   ecutwfc =20
> /
> &electrons
>   mixing_beta = 0.7
> /
> &ions
>   ion_dynamics = 'bfgs'
> /
>
> ATOMIC_SPECIES
>  Si 28.086 Si.Pbe-rrkj.UPF
>
> ATOMIC_POSITIONS (alat)
>  Si 0.0 0.0 0.0
>  Si 0.5 0.5 0.0
>  Si 0.0 0.5 0.5
>  Si 0.5 0.0 0.5
>  Si 0.75 0.75 0.25
>  Si 0.75 0.25 0.75
>  Si 0.25 0.75 0.75
>
> K_POINTS (automatic)
>  6 6 6 1 1 1
>
>
> However, messages shown below keep shown.
>
>
>
> Warning: card &IONS ignored
> Warning: card   ION_DYNAMICS = 'BFGS' ignored
> Warning: card / ignored
>
>
>
> I don't understand why it is ignored. Please help me.
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-- 
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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