Dear SIr, is XCRYSDEN have any option like we can cut 100 or 110 plane and add vaccum to it to build a slab-vacuum system ??? Dev Sharma, University of Delhi
On Fri, Sep 18, 2009 at 7:56 AM, xirainbow <nkxirainbow at gmail.com> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090918/ac00dfa9/attachment.htm