[Pw_forum] problem with degauss and magnetization

[Huiqun Zhou]

If I were you, I would try degauss=0.006, 0.004, 0.002 with dense enough k points 
and see the tendency.

zhou huiqun
@earth sciences, nanjing university, china
  ----- Original Message ----- 
  From: Thaneshwor Kaloni 
  To: pw_forum at pwscf.org 
  Sent: Monday, March 14, 2011 12:22 AM
  Subject: [Pw_forum] problem with degauss and magnetization


  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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