Dear SIr,<br><br>is XCRYSDEN have any option like we can cut 100 or 110 plane and add vaccum to it to build a slab-vacuum system ??? <br>Dev Sharma,<br>University of Delhi<br><br><div class="gmail_quote">On Fri, Sep 18, 2009 at 7:56 AM, xirainbow <span dir="ltr"><<a href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear <span>dev sharma</span>：<br>The following is a example about monolayer graphene with a vacuum about 10 <span style="border-collapse: separate; color: rgb(0, 0, 0); font-family: arial,sans-serif; font-size: small; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"><span style="line-height: 19px;">Angstrom</span></span>.<br>
You can find that there is a large distance between neighboring layer with Xcrystden, which is the vacuum.<br>For more information about this graphene example, you can visit <a href="http://blog.sina.com.cn/s/blog_5f15ead20100c9fu.html" target="_blank">http://blog.sina.com.cn/s/blog_5f15ead20100c9fu.html</a><br>
<br>"<span style="border-collapse: separate; color: rgb(0, 0, 0); font-family: 'Times New Roman'; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"><span style="color: rgb(42, 42, 42); font-size: 14px; line-height: 21px;"><i>&CONTROL<br>
</i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>calculation = 'scf' ,<br> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>restart_mode = 'from_scratch' ,<br>
</i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>outdir = '/root/tmp' ,<br>
</i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>pseudo_dir = '/home/raman/espresso-4.0.4/pseudo' ,</i><br>
/<br> <i>&SYSTEM<br> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>ibrav = 4,<br>
</i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>celldm(1) = 4.608737,<br> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>celldm(3) = 4.536666,<br>
</i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>nat = 2,<br>
</i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>ntyp = 1,<br>
</i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>ecutwfc = 60.D0 ,<br>
</i><i>/<br> </i><i>&ELECTRONS<br> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>conv_thr = 1.D-8 ,<br>
</i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>mixing_beta = 0.3D0 ,<br> </i><i>/<br>ATOMIC_SPECIES<br>
</i><i> </i><i> </i><i><span> </span>C </i><i> </i><i><span> </span>12.00000 </i><i><span> </span>C.pz-rrkjus.UPF<br>ATOMIC_POSITIONS crystal<br>
</i><i> </i><i> </i><i><span> </span>C </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>0.000000000 </i><i> </i><i> </i><i><span> </span>0.000000000 </i><i> </i><i> </i><i><span> </span>0.000000000 </i><i> </i><i> </i><i><span> </span>1 </i><i><span> </span>1 </i><i><span> </span>1<br>
</i><i> </i><i> </i><i><span> </span>C </i><i> </i><i> </i><i> </i><i> </i><i><span> </span>0.333330000 </i><i> </i><i><span> </span>-0.333330000 </i><i> </i><i> </i><i><span> </span>0.000000000 </i><i> </i><i> </i><i><span> </span>1 </i><i><span> </span>1 </i><i><span> </span>1<br>
K_POINTS automatic<br> </i><i><span> </span>22 22 1 </i><i> </i><i><span> </span>0 0 0</i></span></span>"<div class="im"><i><br><br><br><br><br></i><br><br><div class="gmail_quote">
On Thu, Sep 17, 2009 at 5:45 PM, dev sharma <span dir="ltr"><<a href="mailto:decboy9@gmail.com" target="_blank">decboy9@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear Sir,<br> 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 ??<br>
Thanks ,<br>With regards,<br><font color="#888888">Dev Sharma,<br>Univeristy of Delhi</font><div><div></div><div><br></div></div></blockquote></div><br> <br></div>____________________________________<br>Hui Wang<br>
School of physics, Nankai University, Tianjin, China<br>
<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br>