[Pw_forum] The total magnetization of Au atom is 0? what's wrong?
Fen Hong
gm030212 at gmail.com
Wed Jan 19 04:20:35 CET 2011
Dear all,
I am going to calculate the total magnetization of Au atom by
norm-conserving pseudopotential.
The total magnetization I got is 0 not 1 (I supposed).
What/s the reason, the pseudopotential or the input?
I paste the pseudopotential's input and calculation's input here. I will be
very appreciate if anyone can give me some tips.Thank you very much.
&CONTROL
calculation = "relax",
prefix = "Au-60"
nstep = 500,
pseudo_dir =
outdir =
/
&SYSTEM
ibrav = 4,
celldm(1) = 33.123112,
celldm(3) = 1.42628937, !a=25Ang
nat = 1,
ntyp = 1,
ecutwfc = 60.0D0,
nspin = 2,
starting_magnetization(1) = 0.5,
occupations = "smearing",
degauss = 0.05,
/
&ELECTRONS
conv_thr = 1.0D-8,
mixing_beta = 0.3D0,
electron_maxstep = 400,
/
&IONS
ds = 1.D-8,
/
ATOMIC_SPECIES
Au 196.96655 Au-wc.UPF
ATOMIC_POSITIONS { angstrom }
Au 3.755923000 7.951333000 7.475759000
K_POINTS {gamma}
The pseusopotential input.
&input
atom='Au',
config='[Xe] 4f14 5d10 6s1 6p0',
iswitch=3,
dft='wc'
rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
/
&inputp
lloc=0,
pseudotype=2,
zval = 11,
file_pseudopw='Au-wc.UPF',
tm = .true.
/
3
6P 2 1 0.00 -0.10 3.30 3.30
5D 3 2 10.00 0.00 1.90 1.90
6S 1 0 1.00 0.00 2.40 2.40
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