Dear everyone and Stefano,
In order to find the reason for the problem, I changed some parameters in
the input file to print out the occupation number for each atom as
following:
calculation='scf'
restart_mode='from_scratch',
prefix='Gd',
pseudo_dir = './'
outdir='./',
/
dear Kun Tao
the 3D visualization of the up-down charge density in the different
cells you have studied should probably clarify to you what the system is
trying to teach you.
stefano
On 03/13/2013 10:36 PM, ?? wrote:
> I try to force two Gd atom into ferromagnetic with following parameters:
>
Dear Stefano,
Could you give me some suggestions about how to visualization of the
up-down charge density?
With regards,
Kun Tao
On 14 March 2013 05:54, Stefano de Gironcoli wrote:
> dear Kun Tao
>
> the 3D visualization of the up-down charge density in the different
> cells you have studied
Did you try using different initial spin configurations? If your interested
in FM ground state then may be you should try initial magnetic
configuration as FM. e.g. +1, +1 for both.
On Wed, Mar 13, 2013 at 9:03 PM, ?? wrote:
> Thank you for your suggestions. When I set two atoms in the unit
I try to force two Gd atom into ferromagnetic with following parameters:
nat= 2, ntyp=2,
starting_magnetization(1)=1.0,
starting_magnetization(2)=1.0,
ATOMIC_SPECIES
Gd1 1.0 Gd.GGA-PBE-paw.UPF
Gd2 1.0 Gd.GGA-PBE-paw.UPF
ATOMIC_POSITIONS {crystal}
Gd1 0. 0.6667
are you sure you are defining the correct magnetic structure ?
is Gd maybe antiferromagnetic ?
stefano
On 03/13/2013 03:19 PM, ?? wrote:
> Dear everyone,
>
> I want to calculate the magnetic properties of bulk Gd whose magnetic
> moment is about 8 Bohr magneto/atom. Usually, in the output file
>
Thank you for your suggestions. When I set two atoms in the unit cell
to be antiferromagnetic, the "total magnetization" is nearly zero, and
the "absolute magnetization" is about 14.67. And the magnetic moment
for two atoms are about 7.16 and -7.18, which is more or less
acceptable.
Now, the
If you want to model antiferromagnetic structure, you should define two
types of atoms, Gd1 and Gd2.
Change ntyp to 2. Use, e.g.,
starting_magnetization(1)=1.0
starting_magnetization(2)=-1.0
ATOMIC_SPECIES
Gd1 1.0 Gd.GGA-PBE-paw.UPF
Gd2 1.0 Gd.GGA-PBE-paw.UPF
ATOMIC_POSITIONS {crystal}
Gd1
Dear everyone,
I want to calculate the magnetic properties of bulk Gd whose magnetic
moment is about 8 Bohr magneto/atom. Usually, in the output file
values of "total magnetization" and "absolute magnetization" should be
nearly the same. However, in my output file, I found a big difference
