[Pw_forum] spin-polarized results error
Fen Hong
gm030212 at gmail.com
Thu Jan 13 04:37:00 CET 2011
Dear all,
I was trying to calculate Au atom with spin-polarized by norm-conserving
scalar relativistic pseudopotential.
The Au configuration is 5d106s1.
I thought it would give the result 1, while what I got is "
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
" Could anyone give me some tips about this or I misunderstand something.
Thank you very much.
the Input
&CONTROL
calculation = "relax",
prefix = "Au-30"
nstep = 500,
pseudo_dir = "/home/Au",
outdir = "/scr/",
/
&SYSTEM
ibrav = 4,
celldm(1) = 33.123112,
celldm(3) = 1.42628937,
nat = 1,
ntyp = 1,
ecutwfc = 30.0D0,
nspin = 2,
starting_magnetization(1) = 0.2,
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}
Best wishes,
Gao Min
Japan
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