[Pw_forum] problem with degauss and magnetization

[Sanjeev Kumar Gupta]

for smearing, may be this paper will be good.
http://prb.aps.org/pdf/PRB/v65/i3/e035111.

Best Regards
Sanjeev Gupta
Dept. of Physics,
Bhavnagar University,
Bhavnagar-364022



On 13 March 2011 21:52, Thaneshwor Kaloni <tkaloni at gmail.com> wrote:

> 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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
With Kind Regards,
Sanjeev K. Gupta
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110313/22cd6542/attachment.html>