[Pw_forum] Parity In presence of Spin-Orbit Coupling
Riemann Derakhshan
riemann.derakhshan at gmail.com
Sat Feb 13 22:36:02 CET 2016
Dear QE developer and Users,
I want to calculate the parity of occupied levels in some K-points with QE,
When I turned the Spin-Orbit interaction off in "scf.in" file (graphene as
sample material) it gave me an expected result, such that the parity
expectation values of bands are equal to +1 and -1 which is normal. But
by turning the Spin-Orbit interaction on in "scf.in" file and running
"bands.in" with "Bands.x" after "scf.in" it gave the parity expectation
values equal to +2 and -2, I confused by this result. The "scf.in" and
"sc.out"
and "bands.out" are attached below.
I want to know is it normal to being parity expectation values equal to +2
and -2 in presence of Spin-Orbit coupling? if I did make mistake how
can I fix it?
I'll appreciate anyone helping me to solve this problem.
Sincerely Yours
Riemann
&control
! calculation type self consistent
calculation = 'scf'
wf_collect = .true. ,
prefix = './mol'
pseudo_dir = './'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 4
celldm(1) = 4.65303296132007217931
celldm(3) = 4.87408610885458976441
nat = 2
ntyp = 1
ecutwfc = 30
ecutrho = 240
occupations = 'smearing'
! occupations = 'tetrahedra'
degauss = 0.01
! noncolin = .true. ,
! lspinorb = .true. ,
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.1
mixing_mode = 'local-TF'
electron_maxstep = 100
/
&ions
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0.666666666 0.333333333 0.000000000
C 0.333333333 0.666666666 0.000000000
K_POINTS crystal
1
0.50000000 0.00000000 0.00000000 1
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Bands.out Without Spin-Orbit
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Program BANDS v.5.1.1 starts on 14Feb2016 at 0:40:22
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 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 90 46 14 6690 2351 432
Max 91 47 18 6703 2359 436
Sum 361 187 61 26787 9421 1737
negative rho (up, down): 2.652E-05 0.000E+00
high-symmetry point: 0.5000 0.2887 0.0000 x coordinate 0.0000
Plottable bands written to file mol.band.gnu
Bands written to file mol.band
**************************************************************************
xk=( 0.50000, 0.28868, 0.00000 )
point group D_2h (mmm)
there are 8 classes
the character table:
E C2_z C2_y C2_x i s_xy s_xz s_yz
A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00
B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00
A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00
B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00
B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
the symmetry operations in each class:
E 1
C2_z 2
C2_y 3
C2_x 4
i 5
s_xy 6
s_xz 7
s_yz 8
Band symmetry, D_2h (mmm) point group:
e( 1 - 1) = -14.86312 eV 1 --> B_2u
e( 2 - 2) = -13.83663 eV 1 --> A_g
e( 3 - 3) = -7.01653 eV 1 --> B_3u
e( 4 - 4) = -3.02267 eV 1 --> B_3g
e( 5 - 5) = 1.03648 eV 1 --> B_1u
e( 6 - 6) = 6.84967 eV 1 --> A_g
e( 7 - 7) = 10.01521 eV 1 --> B_2u
e( 8 - 8) = 10.21035 eV 1 --> A_g
**************************************************************************
BANDS : 0.73s CPU 1.04s WALL
This run was terminated on: 0:40:23 14Feb2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Bands.out With Spin-Orbit
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Program BANDS v.5.1.1 starts on 14Feb2016 at 0:57:14
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 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 90 46 14 6690 2351 432
Max 91 47 18 6703 2359 436
Sum 361 187 61 26787 9421 1737
negative rho (up, down): 2.651E-05 0.000E+00
high-symmetry point: 0.5000 0.2887 0.0000 x coordinate 0.0000
Plottable bands written to file mol.band.gnu
Bands written to file mol.band
**************************************************************************
xk=( 0.50000, 0.28868, 0.00000 )
double point group D_2h (mmm)
there are 10 classes and 2 irreducible representations
the character table:
E -E C2 C2' C2'' i -i s_v s_v' s_v''
-C2 -C2' -C2'' -s_v -s_v' -s_v'
G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00
G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00
the symmetry operations in each class:
E 1
C2 -C2 2 -2
C2' -C2' 3 -3
C2'' -C2'' 4 -4
i 5
s_v -s_v 6 -6
s_v'-s_v' 7 -7
s_v''-s_v' 8 -8
-E -1
-i -5
Band symmetry, D_2h (mmm) double point group:
e( 1 - 2) = -14.86296 eV 2 --> G_5-
e( 3 - 4) = -13.83647 eV 2 --> G_5+
e( 5 - 6) = -7.01634 eV 2 --> G_5-
e( 7 - 8) = -3.02256 eV 2 --> G_5+
e( 9 - 10) = 1.03660 eV 2 --> G_5-
e( 11 - 12) = 6.84981 eV 2 --> G_5+
e( 13 - 14) = 10.00945 eV 2 --> G_5-
e( 15 - 16) = 10.20230 eV 2 --> G_5+
**************************************************************************
BANDS : 2.20s CPU 2.59s WALL
This run was terminated on: 0:57:17 14Feb2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
--
PhD. student of Physics
Physics Department of Damghan University
Tel : +98 938 903 6759
P.O.Box:36716-41167
Damghan, Iran
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