Dear S. Appalakondaiah, Ok. you must construct a suitable super cell for this simulation. you have cell parameters from previous so for example if you need a super cell 4 times larger than fist cell, first put for celdem(1) with 4*a and celdem(3) with c/(4*a), then change number of atoms to 16*2 atoms. you need larger values for Ecuts. decrease kpoint with 1/4 times. you must define position of C atoms for this super cell. you have x,y,0 for 2 atoms cell , find x/4 and y/4 and shift them by 0.25 in x and y directions to obtain all 16 position. then put the metal atom above this unit cell. once above one C atom, above hexagon, above C-C bond , relax and compare the total energy of this systems. Regards, M. Pashangpour Ph. D of physics, IIAU, Tehran, Iran
On Thu, Jan 7, 2016 at 12:12 PM, Kondaiah Samudrala <[email protected] > wrote: > Dear M. Pashangpour > > Thank you very much for the reply. > > I did the steps up to the level to super cell of my graphene. Now I am > worrying about the step for "Finally you add metal atom to the system". > > Here my confusion is only one thing > > 1. Shall I replace one carbon atom with my metal atom and need to relax?? > > or > > 2. I directly add metal atom??? If I add a metal atom to my graphene sheet > directly, how can I choose the position of the metal atom. > > Thanks in advance > > > with best regards > > S. Appalakondaiah > > Researcher > > HINT, SKKU > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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