> 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 nisid...@iwate-u.ac.jp kazume.nishid...@gmail.com 2021年9月27日(月) 15:07 Jagapathi Babu <bjbabu...@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. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
