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
