C_SPECIES
> >> >> Gd 1.0 Gd.GGA-PBE-paw.UPF
> >> >> ATOMIC_POSITIONS {crystal}
> >> >> Gd 0. 0.6667 0.25
> >> >> Gd 0.6667 0. 0.75
> >> >> K_POINTS {automatic}
> >> >> 4 4 4 0 0 0
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Regards,
MOHNISH,
-
Mohnish Pandey,
PhD Student,
Center for Atomic Scale Materials Design,
Department of Physics,
Technical University of Denmark
-
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On Wed, 2013-03-13 at 15:24 +0100, yelena wrote:
> from bands : error # 1
> gamma_only case not implemented
it's a known problem, explained several times and fixed
in the patches: http://www.quantum-espresso.org/?p=1616
Quick solution: edit PP/src/bands.f90, move line
IF
Dear Gabriele,
Thank you very much. I'll try what you suggest.
Trinh
On 3/12/13 5:48 AM, "Gabriele Sclauzero"
wrote:
>
>I don't see why the max_seconds option should not work.
>You might just need to decrease the max_seconds value by a proper amount
>of time, in order to be sure that the
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
..
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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
>
Hello everyone!
I've been experiencing some problems with post-processing for band
structure
I tried to run example01 from PP folder and error occurred:
.
running the band-structure calculation for Si... done
running the post-processing for band
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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
0. 0.75
> >> K_POINTS {automatic}
> >> 4 4 4 0 0 0
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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
#
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of that given in .pdos.pdos.tot. Does
anyone encounter similar problems ? Any suggestions will be greatly
appreciated.
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