[QE-users] V-relax of slabs.

[Kazume NISHIDATE]

> 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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