想用spin-polarized 去计算金原子，用的模守恒赝式，configuration 5d106s1
但是为什么计算得到的“
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
”
总觉得是1才对。求大侠解答
输入文件如下
“&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, !a=25Ang
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}
”
[ Last edited by minmin_0082003 on 2011-1-20 at 11:26 ] |
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