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 <[email protected]> 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 > > [email protected] > [email protected] > > > 2021年9月27日(月) 15:07 Jagapathi Babu <[email protected]>: > >> 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. >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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