[Pw_forum] relax-spinorbit

[Mansoureh Pashangpour]

Dear Ali
First check your input file with xcrysden . then check ecut and ecutrho(8-10
times of ecut is good).then use
&ions
pot_extrapolation='second_order',
wfc_extrapolation='second_order',
good luck
Mansoureh

On Mon, Sep 8, 2008 at 11:41 AM, ali kazempoor <kazempoor2000 at yahoo.com>wrote:

> Dear all
>  For test ,I constructed a simple Ni nanowire along [001] and I want to
> calculate the magnetic anisotropy energy. I get the full relativistic
> pseudopotential and lattice constant from example 26 of espresso.But for
> relaxation with nanocoliin and lspinorbit switch it does'nt converge . where
> is the error or which paprameter must be modified?
> thanks
> Ali Kazempour,Isfahan univ .Of .Tech,Iran
>   &control
>          title = ni ,
>                 calculation = 'relax' ,
>                restart_mode = 'from_scratch' ,
>                   tstress = .true.
>                      tprnfor = .true.
>                    outdir = '/scratch19/user14/' ,
>                  pseudo_dir = './' ,
>                      prefix = ni111 ,
>  /
>  &system
>    ibrav=  6, celldm(1)=19.95, celldm(3)=0.3333333,nat=5, ntyp=1,
>    ecutwfc = 40 ,  ecutrho =400,
>    lspinorb=.true.,
>    noncolin=.true.,
>    starting_magnetization(1)=0.8,
>    degauss=0.001,
>    smearing='mp',
>    angle1(1)=60
>    angle2(1)=90
>    occupations='smearing',
>    ecutwfc =40
>    ecutrho =500.0
>
>  /
>  &electrons
>         conv_thr =  1.0d-4
>         mixing_beta = 0.8
> /
> &IONS
> ion_dynamics='bfgs'
> /
> ATOMIC_SPECIES
>  Ni  28.0  NirelPBE.RRKJ3.UPF
> ATOMIC_POSITIONS crystal
>   Ni      0.5         0.5         0.0
>   Ni      0.3333333   0.5         0.5
>   Ni      0.5         0.66666666  0.5
>   Ni      0.6666666   0.5         0.5
>   Ni      0.5         0.33333333  0.5
> K_POINTS automatic
>  1 1 50   0 0 1
>
>
>
>
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