[Pw_forum] problem with degauss and magnetization

[Thaneshwor Kaloni]

Dear Quantum Espresso users,


I am trying to get the magnetization by creating one vacancy
in 5x5 supercell of graphene.
With different values of degauss the total magnetization is
changing surprisingly. Is there anything wrong with my input ?.
Could anybody please tell me  some references where I
can read detail about smearing and degauss ?.


The total magnetization with  different degauss are given as below,

*degauss                                  total magnetization
 0.05                                           0.00
 0.01                                           0.58
 0.001                                         0.88
 0.0001                                       0.88

  *

I am posting my input file below.



&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = 'OUT/',
pseudo_dir = '/home/kaloni/pseudo/',
prefix = 'g',
tstress=.true.,
/
&SYSTEM
    ibrav = 4, a=12.199359575, b= 12.199359575,
    c=19.999668786, cosab= -0.5, cosac =0.0 , cosbc=0.0,
    nat=  49, ntyp= 1,
    ecutwfc = 40,
    ecutrho = 400,
    nspin =2, starting_magnetization = 1.0,
    occupations='smearing', smearing=' gaussian', degauss=0.05,
    nosym = .true.,

/
 &ELECTRONS
    mixing_beta = 0.3
    conv_thr = 1.0d-9
 /
ATOMIC_SPECIES
C    12.0107     C.pz-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
C       -0.000437574  -0.000580938   0.000000015
C        0.000878501   0.200420327  -0.000000008
C        0.001210858   0.399950578  -0.000000071
C       -0.000312205   0.599509065   0.000000002
C       -0.000716730   0.798976722   0.000000025
C        0.199479935  -0.000986699  -0.000000031
C        0.200591611   0.200243356   0.000000020
C        0.204951004   0.399348478  -0.000000039
C        0.200756083   0.599210178  -0.000000027
C        0.199615366   0.799016660   0.000000045
C        0.399828248  -0.000558044  -0.000000011
C        0.399613916   0.200154971   0.000000014
C        0.401785094   0.599046302  -0.000000047
C        0.400264884   0.799510584   0.000000019
C        0.600023737   0.000445858  -0.000000037
C        0.599500576   0.200387180   0.000000030
C        0.594152084   0.399266958   0.000000290
C        0.597008286   0.598889370   0.000000057
C        0.600448742   0.800956977  -0.000000036
C        0.800386518   0.000445469  -0.000000021
C        0.800217273   0.200473648  -0.000000180
C        0.798607049   0.399927530   0.000000120
C        0.798270617   0.599140827   0.000000073
C        0.799080030   0.799392409  -0.000000024
C        0.132951308   0.065395469   0.000000019
C        0.133142262   0.266027786  -0.000000014
C        0.135800585   0.466331814  -0.000000062
C        0.133194345   0.665806346   0.000000014
C        0.132633945   0.865364014   0.000000018
C        0.332386006   0.065362305  -0.000000012
C        0.329787525   0.259493844   0.000000003
C        0.336738546   0.468697263  -0.000000042
C        0.333671463   0.665846245  -0.000000020
C        0.333143624   0.865895587   0.000000044
C        0.533078996   0.066642011  -0.000000019
C        0.532824452   0.265959049   0.000000110
C        0.531539380   0.468474465   0.000000226
C        0.534652606   0.669416138  -0.000000013
C        0.533415252   0.867317865  -0.000000015
C        0.733533974   0.067101960  -0.000000071
C        0.733185901   0.266889900  -0.000000007
C        0.730336277   0.466262841   0.000000196
C        0.731928945   0.665704201   0.000000020
C        0.733842050   0.867300592  -0.000000017
C        0.933534511   0.066657775   0.000000016
C        0.933667182   0.266910925  -0.000000085
C        0.933067875   0.466263286   0.000000000
C        0.932454196   0.665766534   0.000000004
C        0.932632612   0.865835315   0.000000008
K_POINTS AUTOMATIC
4 4 1 1 1 1


Thanks

Thaneshwor Prashad Kaloni
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