[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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