[QE-users] Why the choice of different spin orientations leads to completely the same total energy
Jibiao Li
jibiaoli at foxmail.com
Mon Apr 26 13:11:27 CEST 2021
Dear All,
I am performing QE calculations by controlling the magnetic state using the keyword" starting_magnetization(1)". The systems that I am studying are Fe-N4 embedded graphene with adsorbed atoms (e.g. Cl, B, F, H, N,P). For each system, I found the total energy is always the same whatever -1 or 1 was used for this option.
Up: Final energy=-1074.7364064258 Ry, total magnetization=1.99 Bohr mag/cell
Dw: Final energy=-1074.7364064357 Ry, total magnetization=-1.99 Bohr mag/cell
Actually, I am new to magnetism, and just can not understand why the choice of different spin orientations leads to completely the same total energy. Can anyone tell me what's wrong with my calculations? or Should we accept the fact that controlling the spin orientations does not affect the total energy ? Is this a common sense in physics?
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/' ,
prefix = '2d' ,
nstep = 199 ,
/
&SYSTEM
ibrav = 8,
celldm(1) = 23.59760901,
celldm(2) = 0.592429525,
celldm(3) = 1.5817524,
nat = 36,
ntyp = 4,
ecutwfc = 49 ,
ecutrho = 511 ,
occupations = 'smearing' ,
degauss = 0.04D0 ,
smearing = 'gaussian' ,
nspin = 2,
constrained_magnetization = 'atomic',
starting_magnetization(1) = 1,
starting_magnetization(2) = 0,
starting_magnetization(3) = 0,
starting_magnetization(4) = 0,
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
Fe 55.850 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
N 14.007 N.pbe-n-kjpaw_psl.1.0.0.UPF
C 12.010 C.pbe-n-kjpaw_psl.1.0.0.UPF
Cl 35.453 Cl.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Cl 6.9340166756 3.6989245228 2.6428176290
Fe 6.9340166756 3.6989245228 0.8728176290
N 5.6059434603 2.4072809825 0.8730142439
N 5.6059434603 4.9905680641 0.8730142439
N 8.2619454617 2.4072286380 0.8730110298
N 8.2619454617 4.9906204086 0.8730110298
C -0.0178633308 0.0000000000 0.8730568507
C -0.0178354701 2.4770183342 0.8730574443
C -0.0178354701 4.9208307125 0.8730574443
C 2.0828914672 1.2436366562 0.8730559742
C 2.1294070947 3.6989245238 0.8730543580
C 2.0828914672 6.1542123905 0.8730559742
C 4.1515598342 0.0000000000 0.8730547888
C 4.2422651536 2.4525822834 0.8730507905
C 4.2422651536 4.9452667633 0.8730507905
C 6.2369236427 1.2005616382 0.8730586550
C 6.2369236427 6.1972874084 0.8730586550
C 8.3173386913 0.0000000000 0.8730685226
C 10.3713556874 1.2412551379 0.8730644966
C 10.3159798880 3.6989245238 0.8730564313
C 10.3713556874 6.1565939088 0.8730644966
C 1.3983816512 0.0000000000 0.8730550420
C 1.3982497647 2.4770211151 0.8730548598
C 1.3982497647 4.9208279316 0.8730548598
C 3.4964768966 1.2412907830 0.8730582823
C 3.5518074884 3.6989245238 0.8730504409
C 3.4964768966 6.1565582637 0.8730582823
C 5.5504587549 0.0000000000 0.8730644983
C 7.6308954080 1.2005515154 0.8730595405
C 7.6308954080 6.1972975312 0.8730595405
C 9.7162145171 0.0000000000 0.8730613644
C 9.6256116280 2.4525476568 0.8730541166
C 9.6256116280 4.9453013898 0.8730541166
C 11.7849236132 1.2436057457 0.8730599352
C 11.7383344691 3.6989245238 0.8730590021
C 11.7849236132 6.1542433010 0.8730599352
K_POINTS automatic
1 2 1 0 0 0
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/' ,
prefix = '2d' ,
nstep = 199 ,
/
&SYSTEM
ibrav = 8,
celldm(1) = 23.59760901,
celldm(2) = 0.592429525,
celldm(3) = 1.5817524,
nat = 36,
ntyp = 4,
ecutwfc = 49 ,
ecutrho = 511 ,
occupations = 'smearing' ,
degauss = 0.04D0 ,
smearing = 'gaussian' ,
nspin = 2,
constrained_magnetization = 'atomic',
starting_magnetization(1) = -1,
starting_magnetization(2) = 0,
starting_magnetization(3) = 0,
starting_magnetization(4) = 0,
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
Fe 55.850 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
N 14.007 N.pbe-n-kjpaw_psl.1.0.0.UPF
C 12.010 C.pbe-n-kjpaw_psl.1.0.0.UPF
Cl 35.453 Cl.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Cl 6.9340166756 3.6989245228 2.6428176290
Fe 6.9340166756 3.6989245228 0.8728176290
N 5.6059434603 2.4072809825 0.8730142439
N 5.6059434603 4.9905680641 0.8730142439
N 8.2619454617 2.4072286380 0.8730110298
N 8.2619454617 4.9906204086 0.8730110298
C -0.0178633308 0.0000000000 0.8730568507
C -0.0178354701 2.4770183342 0.8730574443
C -0.0178354701 4.9208307125 0.8730574443
C 2.0828914672 1.2436366562 0.8730559742
C 2.1294070947 3.6989245238 0.8730543580
C 2.0828914672 6.1542123905 0.8730559742
C 4.1515598342 0.0000000000 0.8730547888
C 4.2422651536 2.4525822834 0.8730507905
C 4.2422651536 4.9452667633 0.8730507905
C 6.2369236427 1.2005616382 0.8730586550
C 6.2369236427 6.1972874084 0.8730586550
C 8.3173386913 0.0000000000 0.8730685226
C 10.3713556874 1.2412551379 0.8730644966
C 10.3159798880 3.6989245238 0.8730564313
C 10.3713556874 6.1565939088 0.8730644966
C 1.3983816512 0.0000000000 0.8730550420
C 1.3982497647 2.4770211151 0.8730548598
C 1.3982497647 4.9208279316 0.8730548598
C 3.4964768966 1.2412907830 0.8730582823
C 3.5518074884 3.6989245238 0.8730504409
C 3.4964768966 6.1565582637 0.8730582823
C 5.5504587549 0.0000000000 0.8730644983
C 7.6308954080 1.2005515154 0.8730595405
C 7.6308954080 6.1972975312 0.8730595405
C 9.7162145171 0.0000000000 0.8730613644
C 9.6256116280 2.4525476568 0.8730541166
C 9.6256116280 4.9453013898 0.8730541166
C 11.7849236132 1.2436057457 0.8730599352
C 11.7383344691 3.6989245238 0.8730590021
C 11.7849236132 6.1542433010 0.8730599352
K_POINTS automatic
1 2 1 0 0 0
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibiaoli at yznu.edu.cn, jibiaoli at foxmail.com, jibiao.li at hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
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