<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>
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