[QE-users] Why magnetic system give zero magnetic moment for all atoms
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Sun Apr 18 13:36:16 CEST 2021
Dear Jibiao Li
IMHO, your system is not "obviously" magnetic as it has an even number
of electrons that may be fully paired. If you want to calculate energy
differences between different accessible spin states, you should also
fix the tot_magnetization value of your system to meaningful values,
e.g. 0, 2, ... PBE might not be the best functional to calculate such
differences, anyway. You may want to read this old but very
interesting paper to have an idea of theoretical limits of DFT i the
case of small inorganic molecules chemisorbed by Fe (a most relevant
biological topic!)
https://pubs.acs.org/doi/10.1021/jp070549l
HTH
Giuseppe
Quoting Jibiao Li <jibiaoli at foxmail.com>:
> Dear All,
>
>
> I am performing spin polarized calcualtion with the developer
> version. My system is CO adsorpion on a single Fe atom embeded in a
> single sheet of graphene. Obviously this system is magetic. However,
> the calculation gives zero magnetic moments for all atoms (see
> below). Is it normal or is there anything wrong with my calculations ?
>
>
> negative rho (up, down): 1.127E-03 1.127E-03
>
> Magnetic moment per site (integrated on
> atomic sphere of radius R)
> atom 1 (R=0.038) charge=
> 2.6752 magn= 0.0000
> atom 2 (R=0.038) charge=
> 0.9377 magn= -0.0000
> atom 3 (R=0.052) charge=
> 11.7120 magn= -0.0000
> atom 4 (R=0.044) charge=
> 2.4585 magn= -0.0000
> atom 5 (R=0.044) charge=
> 2.4585 magn= -0.0000
> atom 6 (R=0.044) charge=
> 2.4583 magn= 0.0000
> atom 7 (R=0.044) charge=
> 2.4583 magn= 0.0000
> atom 8 (R=0.038) charge=
> 0.9651 magn= 0.0000
> atom 9 (R=0.038) charge=
> 0.9693 magn= 0.0000
> atom 10 (R=0.038) charge=
> 0.9693 magn= 0.0000
> atom 11 (R=0.038) charge=
> 0.9701 magn= 0.0000
> atom 12 (R=0.038) charge=
> 0.9598 magn= -0.0000
> atom 13 (R=0.038) charge=
> 0.9701 magn= 0.0000
> atom 14 (R=0.038) charge=
> 0.9776 magn= 0.0000
> atom 15 (R=0.038) charge=
> 0.9562 magn= 0.0000
> atom 16 (R=0.038) charge=
> 0.9562 magn= 0.0000
> atom 17 (R=0.038) charge=
> 0.9838 magn= 0.0000
> atom 18 (R=0.038) charge=
> 0.9838 magn= 0.0000
> atom 19 (R=0.038) charge=
> 0.9907 magn= 0.0000
> atom 20 (R=0.038) charge=
> 0.9747 magn= 0.0000
> atom 21 (R=0.038) charge=
> 0.9625 magn= 0.0000
> atom 22 (R=0.038) charge=
> 0.9747 magn= 0.0000
> atom 23 (R=0.038) charge=
> 0.9647 magn= -0.0000
> atom 24 (R=0.038) charge=
> 0.9688 magn= 0.0000
> atom 25 (R=0.038) charge=
> 0.9688 magn= 0.0000
> atom 26 (R=0.038) charge=
> 0.9746 magn= -0.0000
> atom 27 (R=0.038) charge=
> 0.9623 magn= 0.0000
> atom 28 (R=0.038) charge=
> 0.9746 magn= -0.0000
> atom 29 (R=0.038) charge=
> 0.9904 magn= -0.0000
> atom 30 (R=0.038) charge=
> 0.9837 magn= -0.0000
> atom 31 (R=0.038) charge=
> 0.9837 magn= -0.0000
> atom 32 (R=0.038) charge=
> 0.9775 magn= -0.0000
> atom 33 (R=0.038) charge=
> 0.9567 magn= -0.0000
> atom 34 (R=0.038) charge=
> 0.9567 magn= -0.0000
> atom 35 (R=0.038) charge=
> 0.9703 magn= -0.0000
> atom 36 (R=0.038) charge=
> 0.9595 magn= -0.0000
> atom 37 (R=0.038) charge=
> 0.9703 magn= -0.0000
>
> total cpu time spent up to now is
> 4133.5 secs
>
> End of self-consistent calculation
>
>
>
>
> &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 =
> 37,
> ntyp =
> 4,
> ecutwfc = 49
> ,
> ecutrho = 511
> ,
> occupations = 'smearing'
> ,
> degauss = 0.02D0
> ,
> smearing = 'gaussian'
> ,
> nspin =
> 2,
> starting_magnetization(1) = -0.1,
> starting_magnetization(2) = 2.8,
> starting_magnetization(3) = -0.1,
> starting_magnetization(4) = 0,
> /
> &ELECTRONS
>
> electron_maxstep = 299,
> mixing_beta = 0.2D0
> ,
>
> diagonalization = 'david' ,
> /
> &IONS
> ion_dynamics = 'bfgs'
> ,
> /
> ATOMIC_SPECIES
> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
> 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
> ATOMIC_POSITIONS angstrom
> O
> 6.9340166756
> 3.6989245228 3.8528176290
> C
> 6.9340166756
> 3.6989245228 2.6728176290
> 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
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
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