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<DIV><FONT size=2 face=Arial>If I were you, I would try degauss=0.006, 0.004,
0.002 with dense enough k points </FONT></DIV>
<DIV><FONT size=2 face=Arial>and see the tendency.</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>zhou huiqun</FONT></DIV>
<DIV><FONT size=2 face=Arial>@earth sciences, nanjing university,
china</FONT></DIV>
<BLOCKQUOTE
style="BORDER-LEFT: #000000 2px solid; PADDING-LEFT: 5px; PADDING-RIGHT: 0px; MARGIN-LEFT: 5px; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="FONT: 10pt arial; BACKGROUND: #e4e4e4; font-color: black"><B>From:</B>
<A title=tkaloni@gmail.com href="mailto:tkaloni@gmail.com">Thaneshwor
Kaloni</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Monday, March 14, 2011 12:22
AM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Pw_forum] problem with degauss
and magnetization</DIV>
<DIV><BR></DIV>
<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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