[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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