[QE-users] V-relax of slabs.

[Jagapathi Babu]

Thank you for your answer and suggestion, i will try and let you know, but
for doing cell_dofree =yz, there is note in pw.x i.e. cell_dofree may not
work for non orthogonal unitcells, monoclinic will have on non orthogonal
angle.

On Mon, 27 Sept 2021 at 12:05, Kazume NISHIDATE <nisidate at iwate-u.ac.jp>
wrote:

> > Monoclinic unit cell by giving 20 Angstorms vacuum in X-axis ,2*2*2
> k-mesh,
>
>
> I don't know the origin of your error, but at least you must use 1*2*2
> k-mesh to minimize the artificial periodicity in the vacuum direction
> (X-axis).
>
> > You have any other method for doing vc-relax  to slabs.
> Try the option, cell_dofree=yz  .
>
>
> best regards
> kazume NISHIDATE
> 敬具 西館数芽
>
> nisidate at iwate-u.ac.jp
> kazume.nishidate at gmail.com
>
>
> 2021年9月27日(月) 15:07 Jagapathi Babu <bjbabu.mt at gmail.com>:
>
>> Dear Pwscf users,
>>
>> Hi, i am doing vc relax for (100)  slab of Monoclinic unit cell by
>> giving 20 Angstorms vacuum in X-axis ,2*2*2 k-mesh, 48Ry ecutoff, 480Ry
>> charge density, but it is showing an error Not enough space allocated for
>> radial FTT:try restarting with a larger cell_factor. Please guide me
>> through this and if suggest me if you have any other method for doing
>> vc-relax  to slabs.
>>
>> Thank you.
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