at the begening i set the species with block ChemicalSpeciesLabel
NumberOfSpecies 2
NumberOfAtoms 2
%block ChemicalSpeciesLabel
1 26 Fe #magnetic
2 45 Rh #nonmagnetic
%endblock ChemicalSpeciesLabel
according to siesta manual i should do something like this:
%block DM.InitSpin
1 + # Fe atom is magnetic
%endblock DM.InitSpin
in this case the system is ferromagnetic and i get Q(up) - Q(down) /=0
my question is : how to fix:
Fe1 +
Fe2 -
how to modify the block ChemicalSpeciesLabel to be coherent with the block
DM.InitSpin??
what i see that Fe1 and Fe2 not reconized!
thaks
taoufik
Date: Tue, 24 Jun 2014 15:24:39 +0800
From: xhzh...@theory.issp.ac.cn
To: siesta-l@uam.es
Subject: Re: [SIESTA-L] 4zGNR
Do it in the "DM.InitSpin" block.
From: toufik
esssakhri
Date: 2014-06-24 15:06
To: siesta code
Subject: RE: [SIESTA-L] 4zGNR
Dear,
i am intrested on this subject
>InitSpinAf only
sets every second atom spin up, and every other second spin down.
this is
true to configurate the hole system as antiferromagnetic.
now for exemple
i have one system with two atom, one antiferromagnetic and one nonmagnetic (for
example FeRh),
Fe up
Fe down
Rh nonmagnetic
how to fix
magnetization in this case?
cheers
taoufik
From: nickpap...@gmail.com
Date: Tue, 24 Jun 2014 08:56:19 +0200
To:
siesta-l@uam.es
Subject: Re: [SIESTA-L] 4zGNR
InitSpinAf only sets every second atom spin up, and every other
second spin down. So maybe it depended on your sorting?
2014-06-24 3:16 GMT+02:00 Francisco Wellery Nunes
Silva <well...@fisica.ufc.br>:
Hi Nick,
Thanks a lot for you advice, your sugestion realy works, and I had forgot
about such possibility, the curious thing is, if I perform a calculation for
a
bigger zGNR such as 6-zGNR by setting the flag "DM.InitSpinAF .true." and let
it relaxing I will get the expected result for the band structure without
building the block "DM.InitSpin". It should be probably due the narrowness of
the ribbon, and the opposite edges could be interacting, once it is known the
the spin polarization in zGNR is width dependent.
2014-06-23 16:41 GMT-04:00 Nick Papior Andersen
<nickpap...@gmail.com>:
If I recall correctly then spin polarized in siesta means that
it initializes a ferromagnetic state, you need to initialize the spins to
be
anti-ferromagnetic, see DM.Initspin in the manual.
2014-06-23 19:18 GMT+00:00 Francisco Wellery Nunes
Silva <well...@fisica.ufc.br>:
Dear SIESTA Users,
I'm trying to compute the band
structure of a 4-zGNR, using GGA-PBE as exchange functional, however at
the end I got a FM ground state, in which I see no band gap in the plot.
Since such result is unexpected does someone could explain me why this is
happening???
I've attached my fdf and XV files (with relaxed
positions) for better understanding of my question.
Thanks
for your time and attention,
--
*******************************************
Francisco
Wellery Nunes
Silva.
*******************************************
Skype >>
silvafwn
Ph.D. student at,
Universidade
Federal do Ceará (UFC),
Block 928, Ground Floor, Room -- 02
Caixa
Postal 6030 ( Mail-Box 6030 )
C.E.P -- 60.455-900
Fortaleza -
Ceará –
Brasil
*******************************************
--
Kind regards
Nick
--
*******************************************
Francisco
Wellery Nunes Silva.
*******************************************
Skype
>> silvafwn
Ph.D. student
at,
Universidade Federal do Ceará (UFC),
Block 928, Ground
Floor, Room -- 02
Caixa Postal 6030 ( Mail-Box 6030 )
C.E.P --
60.455-900
Fortaleza - Ceará –
Brasil
*******************************************
--
Kind regards Nick
