[Pw_forum] Magnetization on the Fe atom doped on the graphene

David Foster davidfoster751 at yahoo.com
Fri Jul 17 14:44:38 CEST 2015


Dear Users

I have doped one Fe atom in the supercell of graphene, and used "starting_magnetization" keyword (due to the electronic configuration of Fe which is 4s2 3d6).

Here it is my input:

=====
&CONTROL
                       title = 'graph44'
                 calculation = 'vc-relax'
                restart_mode = 'from_scratch'
                      outdir = './graph44_relax'
                  pseudo_dir = './'
                      prefix = 'graph44'
                     disk_io = 'default'
                   verbosity = 'default'
                   etot_conv_thr=1.0D-6
                   forc_conv_thr=1.0D-2
                   nstep=1000
                   tstress=.true.
                   tprnfor=.true.
/
 &SYSTEM
                       ibrav = 4
                       nat = 32
                       celldm(1)=18.783876326
                       celldm(3)=2.004008
                          ntyp = 2
                     ecutwfc = 75
                     ecutrho = 500
                       starting_magnetization(1)=0.5
                       starting_magnetization(3)=0.5
                      nspin=2
                      occupations='smearing'
                      degauss=0.02
                      smearing='mv'
                       nbnd=160
                       
/
 &ELECTRONS
            electron_maxstep = 1000
                    conv_thr = 1.0D-7
                 mixing_mode = 'plain'
                 mixing_beta = 0.5
                 mixing_ndim = 15
             diagonalization = 'david'
/
 &IONS
            ion_dynamics = 'bfgs'
/
 &CELL
            cell_dynamics = 'bfgs'
            cell_dofree='2Dxy'
/
ATOMIC_SPECIES
   C   12.0107         C.pbe-n-rrkjus_psl.1.0.0.UPF
   Fe  55.845          Fe.pbe-spn-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS crystal
  C   0.0827257631375200   0.1654515262750400   0.0000000000000000 1 1 0
  C   0.1654515262077270   0.0827257630794374   0.0000000000000000 1 1 0
  C   0.3309030525741389   0.1654515262750400   0.0000000000000000 1 1 0
  C   0.4136288157449489   0.0827257630794371   0.0000000000000000 1 1 0
  C   0.5790803421113629   0.1654515262750400   0.0000000000000000 1 1 0
  C   0.6618061051815698   0.0827257630794374   0.0000000000000000 1 1 0
  C   0.8272576315479819   0.1654515262750410   0.0000000000000000 1 1 0
  C   0.9099833946181889   0.0827257630794374   0.0000000000000000 1 1 0
  C   0.0827257632048355   0.4136288157456879   0.0000000000000000 1 1 0
  C   0.1654515263331270   0.3309030526662500   0.0000000000000000 1 1 0
  C   0.3309030525408510   0.4136288157456870   0.0000000000000000 1 1 0
  C   0.4136288157697440   0.3309030526662500   0.0000000000000000 1 1 0
  C   0.5790803420780759   0.4136288157456880   0.0000000000000000 1 1 0
  C   0.6618061053069669   0.3309030526662500   0.0000000000000000 1 1 0
  C   0.8272576315146950   0.4136288157456880   0.0000000000000000 1 1 0
  C   0.9099833947435888   0.3309030526662499   0.0000000000000000 1 1 0
  C   0.0827257632296303   0.6618061053324988   0.0000000000000000 1 1 0
  C   0.1654515264004400   0.5790803421368960   0.0000000000000000 1 1 0
  C   0.3309030526662500   0.6618061053325008   0.0000000000000000 1 1 0
  C   0.4136288157364559   0.5790803421368959   0.0000000000000000 1 1 0
  C   0.5790803421028690   0.6618061053324990   0.0000000000000000 1 1 0
  C   0.8272576316400939   0.6618061053324990   0.0000000000000000 1 1 0
  C   0.9099833947102990   0.5790803421368960   0.0000000000000000 1 1 0
  C   0.0827257631382572   0.9099833946869810   0.0000000000000000 1 1 0
  C   0.1654515263090670   0.8272576314913760   0.0000000000000000 1 1 0
  C   0.3309030526754809   0.9099833946869810   0.0000000000000000 1 1 0
  C   0.4136288157456880   0.8272576314913770   0.0000000000000000 1 1 0
  C   0.5790803420114971   0.9099833946869810   0.0000000000000000 1 1 0
  C   0.6618061051823049   0.8272576314913748   0.0000000000000000 1 1 0
  C   0.8272576315487209   0.9099833946869799   0.0000000000000000 1 1 0
  C   0.9099833947195301   0.8272576314913750   0.0000000000000000 1 1 0
 Fe   0.6618061052736799   0.5790803421368970   0.0000000000000000 1 1 0
K_POINTS automatic
2 2 1 0 0 0
====================


and got following scf-converged magnetization in the first step of geometry optimization:
========

Program PWSCF v.5.1.1 starts on 17Jul2015 at 13:41:18 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    12 processors
     R & G space division:  proc/nbgrp/npool/nimage =      12
     Reading input from graph44.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1011     606    159               180960    84085   11235
     Max        1013     607    160               180966    84119   11239
     Sum       12145    7279   1915              2171547  1009209  134837
 
     Generating pointlists ...
     new r_m :   0.0591 (alat units)  1.1102 (a.u.) for type    1
     new r_m :   0.0591 (alat units)  1.1102 (a.u.) for type    2

     Title: 
     graph44                                                                    


     bravais-lattice index     =            4
     lattice parameter (alat)  =      18.7839  a.u.
     unit-cell volume          =   11502.3279 (a.u.)^3
     number of atoms/cell      =           32
     number of atomic types    =            2
     number of electrons       =       140.00
     number of Kohn-Sham states=          160
     kinetic-energy cutoff     =      75.0000  Ry
     charge density cutoff     =     500.0000  Ry
     convergence threshold     =      1.0E-07
     mixing beta               =       0.5000
     number of iterations used =           15  plain     mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
     nstep                     =         1000


     celldm(1)=  18.783876  celldm(2)=   0.000000  celldm(3)=   2.004008
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   2.004008 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000  0.000000  0.499000 )  


     PseudoPot. # 1 for  C read from file:
     ./C.pbe-n-rrkjus_psl.1.0.0.UPF
     MD5 check sum: d965a6b284613baf0982652bb1fc1f03
     Pseudo is Ultrasoft + core correction, Zval =  4.0
     Generated using "atomic" code by A. Dal Corso  v.5.1.1
     Using radial grid of 1073 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for Fe read from file:
     ./Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
     MD5 check sum: 12c5fd6419f2a80ca8ce5aff3429efb6
     Pseudo is Ultrasoft + core correction, Zval = 16.0
     Generated using "atomic" code by A. Dal Corso  v.5.1.1
     Using radial grid of 1191 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        C              4.00    12.01070      C( 1.00)
        Fe            16.00    55.84500     Fe( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        C            0.500
        Fe           0.000

      2 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.1432852   0.0000000  )
         2           C   tau(   2) = (   0.1240886   0.0716426   0.0000000  )
         3           C   tau(   3) = (   0.2481773   0.1432852   0.0000000  )
         4           C   tau(   4) = (   0.3722659   0.0716426   0.0000000  )
         5           C   tau(   5) = (   0.4963546   0.1432852   0.0000000  )
         6           C   tau(   6) = (   0.6204432   0.0716426   0.0000000  )
         7           C   tau(   7) = (   0.7445319   0.1432852   0.0000000  )
         8           C   tau(   8) = (   0.8686205   0.0716426   0.0000000  )
         9           C   tau(   9) = (  -0.1240886   0.3582131   0.0000000  )
        10           C   tau(  10) = (   0.0000000   0.2865704   0.0000000  )
        11           C   tau(  11) = (   0.1240886   0.3582131   0.0000000  )
        12           C   tau(  12) = (   0.2481773   0.2865704   0.0000000  )
        13           C   tau(  13) = (   0.3722659   0.3582131   0.0000000  )
        14           C   tau(  14) = (   0.4963546   0.2865704   0.0000000  )
        15           C   tau(  15) = (   0.6204432   0.3582131   0.0000000  )
        16           C   tau(  16) = (   0.7445319   0.2865704   0.0000000  )
        17           C   tau(  17) = (  -0.2481773   0.5731409   0.0000000  )
        18           C   tau(  18) = (  -0.1240886   0.5014983   0.0000000  )
        19           C   tau(  19) = (  -0.0000000   0.5731409   0.0000000  )
        20           C   tau(  20) = (   0.1240886   0.5014983   0.0000000  )
        21           C   tau(  21) = (   0.2481773   0.5731409   0.0000000  )
        22           C   tau(  22) = (   0.4963546   0.5731409   0.0000000  )
        23           C   tau(  23) = (   0.6204432   0.5014983   0.0000000  )
        24           C   tau(  24) = (  -0.3722659   0.7880687   0.0000000  )
        25           C   tau(  25) = (  -0.2481773   0.7164261   0.0000000  )
        26           C   tau(  26) = (  -0.1240886   0.7880687   0.0000000  )
        27           C   tau(  27) = (  -0.0000000   0.7164261   0.0000000  )
        28           C   tau(  28) = (   0.1240886   0.7880687   0.0000000  )
        29           C   tau(  29) = (   0.2481773   0.7164261   0.0000000  )
        30           C   tau(  30) = (   0.3722659   0.7880687   0.0000000  )
        31           C   tau(  31) = (   0.4963546   0.7164261   0.0000000  )
        32           Fe  tau(  32) = (   0.3722659   0.5014983   0.0000000  )

     number of k points=     8  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
        k(    2) = (   0.0000000  -0.5773503   0.0000000), wk =   0.2500000
        k(    3) = (   0.5000000  -0.2886751   0.0000000), wk =   0.2500000
        k(    4) = (  -0.5000000  -0.2886751   0.0000000), wk =   0.2500000
        k(    5) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
        k(    6) = (   0.0000000  -0.5773503   0.0000000), wk =   0.2500000
        k(    7) = (   0.5000000  -0.2886751   0.0000000), wk =   0.2500000
        k(    8) = (  -0.5000000  -0.2886751   0.0000000), wk =   0.2500000

     Dense  grid:  2171547 G-vectors     FFT dimensions: ( 135, 135, 270)

     Smooth grid:  1009209 G-vectors     FFT dimensions: ( 108, 108, 216)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        25.76 Mb     (   10552,  160)
        NL pseudopotentials            42.83 Mb     (   10552,  266)
        Each V/rho on FFT grid         12.79 Mb     (  419175,   2)
        Each G-vector array             1.38 Mb     (  180962)
        G-vector shells                 1.38 Mb     (  180962)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions       103.05 Mb     (   10552,  640)
        Each subspace H/S matrix        1.56 Mb     (     320,  320)
        Each <psi_i|beta_j> matrix      0.65 Mb     (     266,  160)
        Arrays for rho mixing          95.94 Mb     (  419175,   15)

     Check: negative/imaginary core charge=   -0.000001    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.000923
     Check: negative starting charge=(component2):   -0.000347

     starting charge  139.99827, renormalised to  140.00000

     negative rho (up, down):  9.232E-04 3.468E-04
     Starting wfc are  134 randomized atomic wfcs +   26 random wfc

     total cpu time spent up to now is       85.0 secs

     per-process dynamical memory:   427.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    75.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.8

     negative rho (up, down):  8.979E-04 5.715E-04
 
     Magnetic moment per site:
     atom:    1    charge:    1.6553    magn:    0.4208    constr:    0.0000
     atom:    2    charge:    1.6564    magn:    0.4234    constr:    0.0000
     atom:    3    charge:    1.6879    magn:    0.4233    constr:    0.0000
     atom:    4    charge:    1.6476    magn:    0.4301    constr:    0.0000
     atom:    5    charge:    1.6901    magn:    0.4219    constr:    0.0000
     atom:    6    charge:    1.6540    magn:    0.4268    constr:    0.0000
     atom:    7    charge:    1.6913    magn:    0.4182    constr:    0.0000
     atom:    8    charge:    1.6145    magn:    0.4197    constr:    0.0000
     atom:    9    charge:    1.6534    magn:    0.4214    constr:    0.0000
     atom:   10    charge:    1.6897    magn:    0.4144    constr:    0.0000
     atom:   11    charge:    1.6909    magn:    0.4336    constr:    0.0000
     atom:   12    charge:    1.6847    magn:    0.4380    constr:    0.0000
     atom:   13    charge:    1.8452    magn:    0.4414    constr:    0.0000
     atom:   14    charge:    1.6811    magn:    0.4409    constr:    0.0000
     atom:   15    charge:    1.6933    magn:    0.4303    constr:    0.0000
     atom:   16    charge:    1.6533    magn:    0.4169    constr:    0.0000
     atom:   17    charge:    1.6536    magn:    0.4270    constr:    0.0000
     atom:   18    charge:    1.6926    magn:    0.4206    constr:    0.0000
     atom:   19    charge:    1.6876    magn:    0.4265    constr:    0.0000
     atom:   20    charge:    1.6853    magn:    0.4360    constr:    0.0000
     atom:   21    charge:    1.8448    magn:    0.4443    constr:    0.0000
     atom:   22    charge:    1.8439    magn:    0.4420    constr:    0.0000
     atom:   23    charge:    1.6483    magn:    0.4396    constr:    0.0000
     atom:   24    charge:    1.6135    magn:    0.4298    constr:    0.0000
     atom:   25    charge:    1.6880    magn:    0.4233    constr:    0.0000
     atom:   26    charge:    1.6520    magn:    0.4145    constr:    0.0000
     atom:   27    charge:    1.6883    magn:    0.4244    constr:    0.0000
     atom:   28    charge:    1.6521    magn:    0.4257    constr:    0.0000
     atom:   29    charge:    1.6838    magn:    0.4368    constr:    0.0000
     atom:   30    charge:    1.6563    magn:    0.4340    constr:    0.0000
     atom:   31    charge:    1.6501    magn:    0.4374    constr:    0.0000
     atom:   32    charge:   11.4685    magn:   -0.0036    constr:    0.0000

     total cpu time spent up to now is      378.9 secs

     total energy              =    -630.04480293 Ry
     Harris-Foulkes estimate   =    -629.83142751 Ry
     estimated scf accuracy    <       5.43017607 Ry

     total magnetization       =     4.29 Bohr mag/cell
     absolute magnetization    =     4.85 Bohr mag/cell

     iteration #  2     ecut=    75.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.88E-03,  avg # of iterations =  5.8

     negative rho (up, down):  2.473E-03 2.683E-03
 
.
.
.
.
.
total cpu time spent up to now is     3943.6 secs

     total energy              =    -632.02402317 Ry
     Harris-Foulkes estimate   =    -632.02402327 Ry
     estimated scf accuracy    <       0.00000019 Ry

     total magnetization       =     0.01 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell


iteration # 25     ecut=    75.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.34E-10,  avg # of iterations =  2.4

     negative rho (up, down):  8.601E-04 8.602E-04
 
     Magnetic moment per site:
     atom:    1    charge:    1.6815    magn:   -0.0001    constr:    0.0000
     atom:    2    charge:    1.6811    magn:    0.0001    constr:    0.0000
     atom:    3    charge:    1.7051    magn:    0.0000    constr:    0.0000
     atom:    4    charge:    1.6858    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    1.7065    magn:    0.0000    constr:    0.0000
     atom:    6    charge:    1.6828    magn:    0.0001    constr:    0.0000
     atom:    7    charge:    1.7076    magn:   -0.0001    constr:    0.0000
     atom:    8    charge:    1.6525    magn:    0.0001    constr:    0.0000
     atom:    9    charge:    1.6832    magn:   -0.0001    constr:    0.0000
     atom:   10    charge:    1.7073    magn:    0.0001    constr:    0.0000
     atom:   11    charge:    1.7140    magn:   -0.0001    constr:    0.0000
     atom:   12    charge:    1.7107    magn:    0.0001    constr:    0.0000
     atom:   13    charge:    1.8439    magn:   -0.0001    constr:    0.0000
     atom:   14    charge:    1.7097    magn:    0.0000    constr:    0.0000
     atom:   15    charge:    1.7123    magn:   -0.0000    constr:    0.0000
     atom:   16    charge:    1.6812    magn:    0.0001    constr:    0.0000
     atom:   17    charge:    1.6792    magn:   -0.0000    constr:    0.0000
     atom:   18    charge:    1.7101    magn:    0.0001    constr:    0.0000
     atom:   19    charge:    1.7064    magn:   -0.0000    constr:    0.0000
     atom:   20    charge:    1.7108    magn:    0.0001    constr:    0.0000
     atom:   21    charge:    1.8440    magn:   -0.0001    constr:    0.0000
     atom:   22    charge:    1.8405    magn:   -0.0001    constr:    0.0000
     atom:   23    charge:    1.6823    magn:    0.0001    constr:    0.0000
     atom:   24    charge:    1.6504    magn:   -0.0000    constr:    0.0000
     atom:   25    charge:    1.7100    magn:    0.0001    constr:    0.0000
     atom:   26    charge:    1.6796    magn:    0.0000    constr:    0.0000
     atom:   27    charge:    1.7138    magn:    0.0000    constr:    0.0000
     atom:   28    charge:    1.6791    magn:   -0.0000    constr:    0.0000
     atom:   29    charge:    1.7077    magn:    0.0001    constr:    0.0000
     atom:   30    charge:    1.6835    magn:   -0.0001    constr:    0.0000
     atom:   31    charge:    1.6800    magn:    0.0001    constr:    0.0000
     atom:   32    charge:   11.1637    magn:    0.0012    constr:    0.0000

     total cpu time spent up to now is     4107.5 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 (126127 PWs)   bands (ev):

===================================================================


we know that for a single electron |μS| = √3 μB, or approximately 1.73 Bohr magnetons. 

For my supercell, I have only one Fe, so, I expected to get magnetization greater than one (for Fe atom, there is 4 unpaired electron). But, I got 0.01 Bohr-magneton. Any help?


Regards

David Foster

Ph.D. Student of Chemistry




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