Dear All， I used npr algorithm for graphite cell, but cell explodes 1) do i need to use anneal to avoid exploding 2) does the gamma point not enough, or cell too small 3) what about pressure - should i use 1 atm pressure for the object heating to some temperature? which pressure should I use for the slab?
-- Best wishes, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS
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-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
