Hi, Increase the number of layers and let all atoms to be relaxed... So you will check "how deep" the relaxation of the atoms from surface will influence the atoms of the bottom layers... With that test you will have the correct slab tickness (which will be the half of the converged slab found in the test) and number of layers to be relaxed in your simulations...
Ary Junior Universidade Federal de Juiz de Fora - MG - Brasil On Sun, Dec 4, 2011 at 4:46 AM, mehzad fatehan <[email protected]>wrote: > hi thanks > energytotal - number of layers ? > > > On Sat, Dec 3, 2011 at 7:31 PM, Ary Junior <[email protected]> wrote: > >> Hi, >> >> Do a convergence test and you will find the suitable values for the slab >> tickness and number of layers to be relaxed. >> >> Ary Junior >> Universidade Federal de Juiz de Fora - MG - Brasil >> >> >> On Sat, Dec 3, 2011 at 1:58 PM, mehzad fatehan <[email protected]>wrote: >> >>> hi every body >>> i am new user >>> i want to know Suitable number of layers in surface, please help me >>> very thanks >>> >> >> >> >> -- >> http://lattes.cnpq.br/8221674673413336 >> > > -- http://lattes.cnpq.br/8221674673413336
