Dear dev sharma? The following is a example about monolayer graphene with a vacuum about 10 Angstrom. You can find that there is a large distance between neighboring layer with Xcrystden, which is the vacuum. For more information about this graphene example, you can visit http://blog.sina.com.cn/s/blog_5f15ead20100c9fu.html
"*&CONTROL ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** calculation = 'scf' , ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** restart_mode = 'from_scratch' , ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** outdir = '/root/tmp' , ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** pseudo_dir = '/home/raman/espresso-4.0.4/pseudo' ,* / *&SYSTEM ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ibrav = 4, ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** celldm(1) = 4.608737, ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** celldm(3) = 4.536666, ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** nat = 2, ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ntyp = 1, ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ecutwfc = 60.D0 , **/ **&ELECTRONS ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** conv_thr = 1.D-8 , ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** mixing_beta = 0.3D0 , **/ ATOMIC_SPECIES ** ** ** C ** ** 12.00000 ** C.pz-rrkjus.UPF ATOMIC_POSITIONS crystal ** ** ** C ** ** ** ** ** 0.000000000 ** ** ** 0.000000000 ** ** ** 0.000000000 ** ** ** 1 ** 1 ** 1 ** ** ** C ** ** ** ** ** 0.333330000 ** ** -0.333330000 ** ** ** 0.000000000 ** ** ** 1 ** 1 ** 1 K_POINTS automatic ** 22 22 1 ** ** 0 0 0*"* * On Thu, Sep 17, 2009 at 5:45 PM, dev sharma <decboy9 at gmail.com> wrote: > Dear Sir, > Like i want to make films of ZnO, then should i make a 2*2*2 supercell of > ZnO and put vacuum in between two layers ??? It means we are using two mono > layers seprated by vacuum ??? and Sir, how we will put vaccum between two > layers means which inputs to study ? Sir ZnO is ibrav=4, and if i will > put vacuum between supercell will the ibrav=4 not change ??? Is there any > example/material to study related or any such problem in forum ?? > Thanks , > With regards, > Dev Sharma, > Univeristy of Delhi > > ____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090918/9b8bd29d/attachment.htm
