for smearing, may be this paper will be good.<br><a href="http://prb.aps.org/pdf/PRB/v65/i3/e035111">http://prb.aps.org/pdf/PRB/v65/i3/e035111</a>.<br><br>Best Regards<br>Sanjeev Gupta<br>Dept. of Physics,<br>Bhavnagar University,<br>
Bhavnagar-364022<br><br><br><br><div class="gmail_quote">On 13 March 2011 21:52, Thaneshwor Kaloni <span dir="ltr"><<a href="mailto:tkaloni@gmail.com">tkaloni@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div dir="ltr">Dear Quantum Espresso users,<br><br><br>I am trying to get the magnetization by creating one vacancy <br>in 5x5 supercell of graphene.<br>With different values of degauss the total magnetization is <br>changing surprisingly. Is there anything wrong with my input ?.<br>
Could anybody please tell me some references where I<br>can read detail about smearing and degauss ?.<br><br><br>
The total magnetization with different degauss are given as below,<br>
<br>
<b>degauss total magnetization<br>
0.05 0.00<br>
0.01 0.58<br>
0.001 0.88<br>
0.0001 0.88<br><br>
</b>
<br>
<br>I am posting my input file below.<br><br><br><br>&CONTROL<br>calculation = 'scf' ,<br>restart_mode = 'from_scratch' ,<br>outdir = 'OUT/',<br>pseudo_dir = '/home/kaloni/pseudo/',<br>
prefix = 'g',<br>tstress=.true.,<br>/<br>&SYSTEM<br> ibrav = 4, a=12.199359575, b= 12.199359575,<br> c=19.999668786, cosab= -0.5, cosac =0.0 , cosbc=0.0,<br> nat= 49, ntyp= 1,<br> ecutwfc = 40,<br>
ecutrho = 400,<br> nspin =2, starting_magnetization = 1.0,<br> occupations='smearing', smearing=' gaussian', degauss=0.05,<br> nosym = .true.,<br><br>/<br> &ELECTRONS<br> mixing_beta = 0.3<br>
conv_thr = 1.0d-9<br> /<br>ATOMIC_SPECIES<br>C 12.0107 C.pz-rrkjus.UPF<br>ATOMIC_POSITIONS (crystal)<br>C -0.000437574 -0.000580938 0.000000015<br>C 0.000878501 0.200420327 -0.000000008<br>C 0.001210858 0.399950578 -0.000000071<br>
C -0.000312205 0.599509065 0.000000002<br>C -0.000716730 0.798976722 0.000000025<br>C 0.199479935 -0.000986699 -0.000000031<br>C 0.200591611 0.200243356 0.000000020<br>C 0.204951004 0.399348478 -0.000000039<br>
C 0.200756083 0.599210178 -0.000000027<br>C 0.199615366 0.799016660 0.000000045<br>C 0.399828248 -0.000558044 -0.000000011<br>C 0.399613916 0.200154971 0.000000014<br>C 0.401785094 0.599046302 -0.000000047<br>
C 0.400264884 0.799510584 0.000000019<br>C 0.600023737 0.000445858 -0.000000037<br>C 0.599500576 0.200387180 0.000000030<br>C 0.594152084 0.399266958 0.000000290<br>C 0.597008286 0.598889370 0.000000057<br>
C 0.600448742 0.800956977 -0.000000036<br>C 0.800386518 0.000445469 -0.000000021<br>C 0.800217273 0.200473648 -0.000000180<br>C 0.798607049 0.399927530 0.000000120<br>C 0.798270617 0.599140827 0.000000073<br>
C 0.799080030 0.799392409 -0.000000024<br>C 0.132951308 0.065395469 0.000000019<br>C 0.133142262 0.266027786 -0.000000014<br>C 0.135800585 0.466331814 -0.000000062<br>C 0.133194345 0.665806346 0.000000014<br>
C 0.132633945 0.865364014 0.000000018<br>C 0.332386006 0.065362305 -0.000000012<br>C 0.329787525 0.259493844 0.000000003<br>C 0.336738546 0.468697263 -0.000000042<br>C 0.333671463 0.665846245 -0.000000020<br>
C 0.333143624 0.865895587 0.000000044<br>C 0.533078996 0.066642011 -0.000000019<br>C 0.532824452 0.265959049 0.000000110<br>C 0.531539380 0.468474465 0.000000226<br>C 0.534652606 0.669416138 -0.000000013<br>
C 0.533415252 0.867317865 -0.000000015<br>C 0.733533974 0.067101960 -0.000000071<br>C 0.733185901 0.266889900 -0.000000007<br>C 0.730336277 0.466262841 0.000000196<br>C 0.731928945 0.665704201 0.000000020<br>
C 0.733842050 0.867300592 -0.000000017<br>C 0.933534511 0.066657775 0.000000016<br>C 0.933667182 0.266910925 -0.000000085<br>C 0.933067875 0.466263286 0.000000000<br>C 0.932454196 0.665766534 0.000000004<br>
C 0.932632612 0.865835315 0.000000008<br>K_POINTS AUTOMATIC<br>4 4 1 1 1 1<br><br><br>Thanks <br><br>Thaneshwor Prashad Kaloni<br> <br>
</div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>With Kind Regards,<br>Sanjeev K. Gupta<br><br><br><br>
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