[Pw_forum] RE : A question on atomic magnetic moments

[BARRETEAU Cyrille]

Dear Giovani
Try to decrease the degauss value of your smearing.. and see what happens.
 
  cyrille
 
 
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Cyrille Barreteau                                                      phone : +33 (0)1 69 08 29 51 
CEA Saclay                                                             fax :      +33 (0)1 69 08 84 46 
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________________________________

De: pw_forum-bounces at pwscf.org de la part de Giovani Faccin
Date: dim. 13/02/2011 07:16
À: PWSCF Forum
Objet : Re: [Pw_forum] A question on atomic magnetic moments


Dear Paolo,

Thanks for the reply.

Just to make sure that the simulation cell size is not an issue (so that the system is really finite), I've tested different possibilities, including some quite big cells. Still, after a certain size the value of the magnetization is converging to 6.82 instead of the expected 6.

So something else is causing this. Unfortunately I've got no clue as to what could it be.

Should it be of any help, this is my input file:


 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = './output' ,
                  pseudo_dir = '../pseudo/' ,
                      prefix = 'fe' ,
               etot_conv_thr = 1.0D-9 ,
               forc_conv_thr = 1.0D-6 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 43,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 100 ,
                     ecutrho = 300 ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = 1.0,
 /
 &ELECTRONS
                    conv_thr = 1.0e-9 ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
   Fe   58.69000  Fe.pbe-nd-rrkjus.UPF 
ATOMIC_POSITIONS angstrom 
   Fe      0.000000000    0.000000000    0.000000000    
   Fe      2.047510       0.000000000    0.000000000    
K_POINTS automatic 
  1 1 1   1 1 1 

Any suggestions are highly welcome.

Giovani



2011/2/12 Paolo Giannozzi <giannozz at democritos.it>



	On Feb 11, 2011, at 17:09 , Giovani Faccin wrote:
	
	> My question: shouldn't those numbers be integers?
	
	
	only in finite systems, if you neglect spin-orbit.
	
	P.
	---
	Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
	Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
	Phone +39-0432-558216, fax +39-0432-558222
	
	
	
	
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-- 
Giovani

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