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- Wed Jul 19, 2017 12:42 am
- Forum: Ground state
- Topic: How to converge acell, kpt, and vacuum for NbSe2 Monolayer?
- Replies: 2
- Views: 2663
How to converge acell, kpt, and vacuum for NbSe2 Monolayer?
For reference, my ecut convergence input file is this: #Dataset kptopt 1 ngkpt 9 9 1 nshiftk 1 shiftk 0.0 0.0 0.5 toldfe 1.0d-7 #Definition of Unit Cell acell 2*6.80301 18.8973 angdeg 90 90 60 #Definition of the Atom Types ntypat 2 znucl 41 34 #Definition of the Atoms natom 3 typat 1 2 2 xcart 0.0 3...