Dear Gao Min
Calculations of isolated atoms are tricky... Have a look at
yourespresso/examples/example11
HTH
Giuseppe Mattioli
P.S. Do not forget your affiliation in further contributions...
On Thursday 13 January 2011 04:37:00 Fen Hong wrote:
> 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
--
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.
********************************************************
? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ?
? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ?
? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ?
? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ?
? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ?
? ?E-mail: <giuseppe.mattioli at ism.cnr.it>
