[Pw_forum] Total Magnetization and Absolute Magnetization
Arles V. Gil Rebaza
arvifis at gmail.com
Fri Oct 24 17:46:50 CEST 2014
Dear Arter, this is a old and frecuently asked question. Pleas read the FAQ
section of the QE online manual. Or search in the old mail`s of the QE
forum.
Best
Arles V. Gil Rebaza
Instituto de Física La Plata
La Plata - Argentina
El viernes, 24 de octubre de 2014, Arter, Calvin <arteca9 at wfu.edu> escribió:
> Dear all,
> I was wondering if someone could clear up a question that has been
plaguing me. I have been running spin polarization calculations with QE and
when observing the output files, I notice that during scf iterations the
absolute and total magnetization values don't seem to result from the
values given in the magnetic moment per site area. Intuition would seem to
indicate that the sum of the individual magnetic moments per site would
equal the total magnetization, but this is not the case. Am I misinformed
as to the true definition of these values? Any help would be greatly
appreciated. Attached below is a sample input of mine as well as the output
section in question.
> #########################################################################
> &CONTROL
> calculation = 'relax'
> pseudo_dir =
'/wfuhs1/thonhauserGrp/arteca9/research/vdW-DF-PC_MOF/pseudo'
> forc_conv_thr = 1d-4
> nstep = 200
> tprnfor = .TRUE.
> tstress = .FALSE.
> /
> &SYSTEM
> ibrav =0
> nat =23
> ntyp =4
> ecutwfc =80
> nspin =2,
> starting_magnetization(1) =0,
> starting_magnetization(2) =0,
> starting_magnetization(3) =0,
> starting_magnetization(4) =1,
> occupations='smearing',
> smearing='gauss',
> degauss=0.02,
> input_dft ='vdw-df-cx'
> /
> &ELECTRONS
> conv_thr=1d-10
> /
> &IONS
> ion_dynamics='damp'
> /
> ATOMIC_SPECIES
> C 12.01 C.pbe-mt_fhi.UPF
> O 16 O.pbe-mt_fhi.UPF
> H 1 H.pbe-mt_fhi.UPF
> Li 7 Li.pbe-mt_fhi.UPF
> ATOMIC_POSITIONS (angstrom)
> C 1.453755140 0.012246981 -0.079594812
> C 0.663453062 1.240941667 -0.170078119
> C 19.298189069 1.207986987 -0.233965928
> C 18.546245009 -0.012246981 -0.079594812
> C 19.336547013 13.759058184 -0.170078119
> C 0.701811006 13.792012864 -0.233965928
> C 2.813372710 0.045070532 0.167873909
> C 17.186627290 -0.045070532 0.167873909
> O 3.490725111 1.176551753 0.423550804
> O 3.644284707 14.005389118 0.140162932
> O 16.355714995 0.994611105 0.140162932
> O 16.509274591 13.823448470 0.423550804
> O 1.450093896 12.635140865 -0.339363244
> O 18.549905955 2.364859284 -0.339363244
> H 1.169312072 2.183413428 -0.368693194
> H 18.830688152 12.816586274 -0.368693194
> H 2.866905870 1.840245874 0.765712786
> H 3.105851467 13.214174069 -0.081474394
> H 0.916335384 11.871237496 -0.063772336
> H 19.083664616 3.128762504 -0.063772336
> H 16.894148533 1.785825931 -0.081474394
> H 17.133094130 13.159754126 0.765712786
> Li 0.000000000 0.000000000 1.679283193
>
> K_POINTS {automatic}
> 1 1 1 0 0 0
> CELL_PARAMETERS {angstrom}
> 20.0 0.0 0.0
> 0.0 15.0 0.0
> 0.0 0.0 10.0
> ###########################################################
> iteration # 3 ecut= 80.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.43E-03, avg # of iterations = 4.5
> negative rho (up, down): 1.197E-04 2.084E-05
> Magnetic moment per site:
> atom: 1 charge: 0.8656 magn: -0.0003 constr:
0.0000
> atom: 2 charge: 0.8586 magn: 0.0012 constr:
0.0000
> atom: 3 charge: 0.8461 magn: 0.0045 constr:
0.0000
> atom: 4 charge: 0.8656 magn: -0.0003 constr:
0.0000
> atom: 5 charge: 0.8586 magn: 0.0012 constr:
0.0000
> atom: 6 charge: 0.8461 magn: 0.0045 constr:
0.0000
> atom: 7 charge: 0.8234 magn: 0.0003 constr:
0.0000
> atom: 8 charge: 0.8234 magn: 0.0003 constr:
0.0000
> atom: 9 charge: 1.9314 magn: 0.0006 constr:
0.0000
> atom: 10 charge: 1.9316 magn: 0.0000 constr:
0.0000
> atom: 11 charge: 1.9316 magn: 0.0000 constr:
0.0000
> atom: 12 charge: 1.9314 magn: 0.0006 constr:
0.0000
> atom: 13 charge: 1.9380 magn: 0.0006 constr:
0.0000
> atom: 14 charge: 1.9380 magn: 0.0006 constr:
0.0000
> atom: 15 charge: 0.3818 magn: 0.0002 constr:
0.0000
> atom: 16 charge: 0.3818 magn: 0.0002 constr:
0.0000
> atom: 17 charge: 0.3907 magn: 0.0003 constr:
0.0000
> atom: 18 charge: 0.3795 magn: 0.0001 constr:
0.0000
> atom: 19 charge: 0.3896 magn: 0.0002 constr:
0.0000
> atom: 20 charge: 0.3896 magn: 0.0002 constr:
0.0000
> atom: 21 charge: 0.3795 magn: 0.0001 constr:
0.0000
> atom: 22 charge: 0.3907 magn: 0.0003 constr:
0.0000
> atom: 23 charge: 0.1843 magn: 0.0238 constr:
0.0000
> total cpu time spent up to now is 468.8 secs
> total energy = -292.75808532 Ry
> Harris-Foulkes estimate = -292.87937615 Ry
> estimated scf accuracy < 0.26666067 Ry
> total magnetization = 0.29 Bohr mag/cell
> absolute magnetization = 0.32 Bohr mag/cell
> ###############################################################
> --
>
> Calvin Arter
>
> Wake Forest University
>
> B.S. in Physics and B.A. in Philosophy
--
###---------> Arles V. <---------###
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