[Pw_forum] “Effective charge" of antiferromagnetic state

[xirainbow]

Dear all:
I met a problem with *"effective charge" of antiferromagnetic state* in
espresso-4.2.1.
I have antiferromagnetic CaMnO3 with FCC(10 atoms in primitive unit cell),
and these two Mn atoms are *the same except antiparallel spin.*
The calculated effective charge of Mn1 is *14.1*, but Mn2 is only *2.1*. But
Mn1=M2=(14.1+2.1)/2 is what I expected.
*Should I set nosym, nosym_evc, noinv = .TRUE. for antiferromagnetic state
in effective charge and phonon calculation?*
*Thanks in advance:)*


The below is scf.in  , ph.in file and information of "effective charge" in
ph.out
I also  attach the scf.in, ph.in and ph.out as accessaries.

scf.in
&CONTROL
calculation   = 'scf'
title         = 'G-10-scf'
verbosity     = 'high'
restart_mode  = 'from_scratch'
wf_collect    = .FALSE.
tstress       = .TRUE.
tprnfor       = .TRUE.
prefix        = 'G-10-scf'
etot_conv_thr = 1.0e-4
forc_conv_thr = 1.0e-3
disk_io       = 'low'
pseudo_dir    = '/home/hwang/espresso-4.2.1/pseudo'
/
&SYSTEM
ibrav         = 2
celldm        = 14.20419765 !bohr
nat           = 10
ntyp          = 4
nbnd          = 50
ecutwfc       = 50
ecutrho       = 400
nosym         = .FALSE.
occupations   = 'smearing'
smearing      = 'gauss'
degauss       = 0.0002
nspin                     = 2
starting_magnetization(1) = 1
starting_magnetization(2) = -1
starting_magnetization(3) = 0
starting_magnetization(4) = 0
/
&ELECTRONS
electron_maxstep  = 100
conv_thr          = 1.0e-7
!conv_thr          = 1.0e-2
mixing_mode       = 'plain'
mixing_beta       = 0.7
mixing_ndim       = 8
diagonalization   = 'david'
diago_david_ndim  = 4
/
ATOMIC_SPECIES
 Mn1 55  Mn.pbe-sp-van.UPF
 Mn2 55  Mn.pbe-sp-van.UPF
 Ca  40  Ca.pbe-nsp-van.UPF
 O  16  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
 Mn1 0.00    0.00    0.00
 Mn2 0.50    0.50    0.50
 Ca  0.25    0.25    0.25
 Ca  0.75    0.75    0.75
 O   0.75    0.25    0.75
 O   0.25    0.75    0.25
 O   0.75    0.75    0.25
 O   0.25    0.25    0.75
 O   0.25    0.75    0.75
 O   0.75    0.25    0.25
K_POINTS {automatic}
   6, 6, 6, 0, 0, 0


ph.in
&INPUTPH
amass(1)    = 55
amass(2)    = 55
amass(3)    = 40
amass(4)    = 16
outdir      = "./"
prefix      = 'G-10-scf' !must be the same with scf
ldisp       = .FALSE.
niter_ph    = 100
tr2_ph      = 1.0e-12
alpha_mix(1)= 0.7
nmix_ph     = 4
iverbosity  = 1
fildyn      = 'matdyn'
zue         = .TRUE.
/
0.0 0.0 0.0


Information of effective charges in ph.out.
Effective charges (d P / du) in cartesian axis
           atom      1   Mn1
      Px  (       14.12223        0.00000        0.00000 )
      Py  (        0.00000       14.12223        0.00000 )
      Pz  (        0.00000        0.00000       14.12223 )
           atom      2   Mn2
      Px  (        2.11544        0.00000        0.00000 )
      Py  (        0.00000        2.11544        0.00000 )
      Pz  (        0.00000        0.00000        2.11544 )
           atom      3   Ca
      Px  (        2.34545        0.00000        0.00000 )
      Py  (        0.00000        2.34545        0.00000 )
      Pz  (        0.00000        0.00000        2.34545 )
           atom      4   Ca
      Px  (        2.34545        0.00000        0.00000 )
      Py  (        0.00000        2.34545        0.00000 )
      Pz  (        0.00000        0.00000        2.34545 )
           atom      5   O
      Px  (       -6.52463        0.00000        0.00000 )
      Py  (        0.00000       -1.87325        0.00000 )
      Pz  (        0.00000        0.00000       -1.87325 )
           atom      6   O
      Px  (       -6.52463        0.00000        0.00000 )
      Py  (        0.00000       -1.87325        0.00000 )
      Pz  (        0.00000        0.00000       -1.87325 )
           atom      7   O
      Px  (       -1.87325        0.00000        0.00000 )
      Py  (        0.00000       -1.87325        0.00000 )
      Pz  (        0.00000        0.00000       -6.52463 )
           atom      8   O
      Px  (       -1.87325        0.00000        0.00000 )
      Py  (        0.00000       -1.87325        0.00000 )
      Pz  (        0.00000        0.00000       -6.52463 )
           atom      9   O
      Px  (       -1.87325        0.00000        0.00000 )
      Py  (        0.00000       -6.52463        0.00000 )
      Pz  (        0.00000        0.00000       -1.87325 )
           atom     10   O
      Px  (       -1.87325        0.00000        0.00000 )
      Py  (        0.00000       -6.52463        0.00000 )
      Pz  (        0.00000        0.00000       -1.87325 )

-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
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