[Pw_forum] problem in spin configuration

Neha Bothra neha3bothra at gmail.com
Fri Aug 5 21:22:34 CEST 2016


Dear All,
             I am trying to relax CoMnP unit cell using hubbard_U. But
from output file it is showing Co is d10. So it is in -1 state. Mn is
showing d5 system. So it is in +2 state. But bader charge analysis is
showing Co, Mn and P in 0, +1 and -1 state respectively(showing17.1050
valence electrons for Co, 14.0741 valence electrons for Mn and 5.8207
valence electrons for P). How is it possible?
Can you please check the input and output file.
My input file is given below and a portion of output file also(as it is
very big).
&control
       calculation= 'relax'
       prefix= 'Co0.5Mn0.5_U3'
       restart_mode= 'from_scratch'
       nstep= 1000
       pseudo_dir= './'
       outdir= './tmp_Co0.5Mn0.5_U3/'
/
&system
       ibrav= 0,
       nat=12,
       ntyp=3,
       ecutwfc= 30,
       ecutrho= 300,
       occupations= 'smearing' ,
       smearing= 'mp'
       nbnd= 80,
       degauss= 0.01,
       nspin= 2
       starting_magnetization(1) = 0.5,
       starting_magnetization(2) = 0.5,
 lda_plus_u = .TRUE.
              lda_plus_u_kind = 0
                Hubbard_U(1) = 3.0
                Hubbard_U(2) = 3.0
           U_projection_type = 'atomic'
/
&electrons
       electron_maxstep = 1000,
       mixing_beta = 0.2,
       conv_thr = 1.0d-8,
/
&IONS
       upscale= 100
/
ATOMIC_SPECIES
Co 58.933195 Co.pbe-sp-van.UPF
Mn 54.938045 Mn.pbe-sp-van.UPF
P  30.973762 P.pbe-n-van.UPF

CELL_PARAMETERS (bohr)
 11.26276689    0.00000000    0.00000000
 0.00000000    6.595143702    0.00000000
 0.00000000    0.00000000     12.69328947


ATOMIC_POSITIONS (angstrom)
 Mn                 0.18476000    0.87250000    4.44396720
 Co                 0.83320800    0.87250000    0.41712570
 P                  1.68012400    0.87250000    2.46849750
 Mn                 2.79524000    2.61750000    1.08546720
 Mn                 3.16476000    0.87250000    5.63153280
 Mn                 5.77524000    2.61750000    2.27303280
 Co                 2.14679200    2.61750000    3.77562570
 Co                 3.81320800    0.87250000    2.94137430
 Co                 5.12679200    2.61750000    6.29987430
 P                  1.29987600    2.61750000    5.82699750
 P                  4.66012400    0.87250000    0.89000250
 P                  4.27987600    2.61750000    4.24850250

K_POINTS automatic
3 3 1 0 0 0


  The output file:
atom    1 (Mn)  Tr[ns(na)] (up, down, total) =   5.01092  1.26770  6.27862
   spin  1
    eigenvalues:
  0.973  0.999  1.001  1.014  1.024
    eigenvectors:
  0.000  0.000  0.316  0.597  0.086
  0.000  0.000  0.683  0.267  0.049
  0.033  0.967  0.000  0.000  0.000
  0.000  0.000  0.000  0.135  0.864
  0.967  0.033  0.000  0.000  0.000
    occupations:
  1.011 -0.007 -0.000 -0.002  0.000
 -0.007  1.006 -0.000  0.002  0.000
 -0.000 -0.000  0.998  0.000 -0.005
 -0.002  0.002  0.000  1.023 -0.000
  0.000  0.000 -0.005 -0.000  0.973
   spin  2
    eigenvalues:
  0.146  0.200  0.272  0.288  0.361
    eigenvectors:
  0.060  0.305  0.636  0.000  0.000
  0.230  0.418  0.353  0.000  0.000
  0.000  0.000  0.000  0.287  0.713
  0.711  0.278  0.011  0.000  0.000
  0.000  0.000  0.000  0.713  0.287
    occupations:
  0.243  0.040 -0.000  0.005  0.000
  0.040  0.213 -0.000 -0.026  0.000
 -0.000 -0.000  0.340  0.000 -0.033
  0.005 -0.026  0.000  0.163 -0.000
  0.000  0.000 -0.033 -0.000  0.309
atomic mag. moment =     3.743211
atom    2  (Co) Tr[ns(na)] (up, down, total) =   4.07828  4.53310  8.61139
   spin  1
    eigenvalues:
  0.743  0.766  0.804  0.861  0.905
    eigenvectors:
  0.428  0.000  0.000  0.027  0.545
  0.572  0.000  0.000  0.022  0.406
  0.000  0.299  0.701  0.000  0.000
  0.000  0.000  0.000  0.951  0.049
  0.000  0.701  0.299  0.000  0.000
    occupations:
  0.834  0.079 -0.000  0.008  0.000
  0.079  0.811 -0.000  0.006  0.000
 -0.000 -0.000  0.792  0.000 -0.017
  0.008  0.006  0.000  0.863 -0.000
  0.000  0.000 -0.017 -0.000  0.777
   spin  2
    eigenvalues:
  0.888  0.892  0.905  0.922  0.927
    eigenvectors:
  0.758  0.000  0.000  0.000  0.242
  0.002  0.000  0.994  0.000  0.004
  0.000  0.992  0.000  0.008  0.000
  0.240  0.000  0.006  0.000  0.754
  0.000  0.008  0.000  0.992  0.000
    occupations:
  0.897  0.001 -0.000  0.017  0.000
  0.001  0.905 -0.000  0.001  0.000
 -0.000 -0.000  0.892  0.000 -0.003
  0.017  0.001  0.000  0.917 -0.000
  0.000  0.000 -0.003 -0.000  0.921
atomic mag. moment =    -0.454821

Thank you in advance for any helps regarding my request.

Best regards,
Neha Bothra,
Ph.D student,
JNCASR,
Bengaluru, India.
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