Dear all,
i want to study a binary alloy FeRh, this system have two magnetic
configuration one ferromagnetic
and one antiferromagnetic. The structure is the same (CsCl)
i begin with the ferromagnetic so i set SpinPolarized to true, all it's fine.
now to do calculations for the antiferromagnetic configuration i use the same
*.fdf in which i set
these parameters:
===================================
SpinPolarized T
FixSpin T
DM.InitSpinAF T
TotalSpin 0.0
===================================
after calculation is done the total spin polarization is not 0!!!
and the density of states is not symmetric!!
siesta: Total spin polarization (Qup-Qdown) = 1.933606
how can i fix that?
cheers
taoufik
Date: Wed, 11 Jun 2014 20:28:39 -0500
From: [email protected]
To: [email protected]
Subject: [SIESTA-L] the test results are different with the references in
siesta-trunk-458
Hi i test the ~/siesta-trunk-458/Obj/Tests/batio3, and the part of batio3.out
is
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):siesta: Ebs =
-919.531014siesta: Eions = 5133.559120siesta: Ena = 829.873358
siesta: Ekin = 1668.379157siesta: Enl = -401.365750siesta:
DEna = 0.000057siesta: DUscf = 0.000000
siesta: DUext = 0.000000siesta: Exc = -563.482718siesta:
eta*DQ = 0.000000siesta: Emadel = 0.000000
siesta: Emeta = 0.000000siesta: Emolmec = 0.000000siesta:
Ekinion = 0.000000siesta: Eharris = -3617.963448
siesta: Etot = -3600.155017siesta: FreeEng = -3600.155017
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
scf: 1 -3617.9634 -3600.1550 -3600.1550 1.96137 -5.3223timer:
Routine,Calls,Time,% = IterSCF 1 4.635 27.22 scf: 2
-3767.0806 -3562.6921 -3562.6936 17.49941 -4.0278
Using DM_mixed to compute the final energy and forcesConsider using
'SCF.MixAfterConvergence F', mixing H or mixing the charge density
grdsam: Reading %block GridCellSamplinggrdsam: Grid-cell sampling, point
0grdsam: Generating displacements for grid-cell samplinggrdsam: Grid-cell
sampling, point 1
New grid distribution: 1
and the corresponding part in the batio3.out file in the
siesta-trunk-458/Obj/Tests/Reference
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):siesta: Eions = 5133.559120
siesta: Ena = 829.873358siesta: Ekin = 1668.379157siesta: Enl
= -401.365750siesta: DEna = 0.000056
siesta: DUscf = 0.000000siesta: DUext = 0.000000siesta: Exc
= -563.482705siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000siesta: Emeta = 0.000000siesta:
Emolmec = 0.000000siesta: Ekinion = 0.000000
siesta: Eharris = -3617.963433siesta: Etot = -3600.155005siesta:
FreeEng = -3600.155005
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3617.9634 -3600.1550 -3600.1550 1.9614 -5.3223timer:
Routine,Calls,Time,% = IterSCF 1 93.164 90.86elaps:
Routine,Calls,Wall,% = IterSCF 1 23.301 90.85
grdsam: Reading %block GridCellSamplinggrdsam: Grid-cell sampling, point
0grdsam: Generating displacements for grid-cell samplinggrdsam: Grid-cell
sampling, point 1
grdsam: Grid-cell sampling, point 2grdsam: Grid-cell sampling, point
3grdsam: Grid-cell sampling, point 4grdsam: Grid-cell sampling, point 5
grdsam: Grid-cell sampling, point 6grdsam: Grid-cell sampling, point 7
so not only the data are different, the computational ways are different,
there i am wondering the reference out file is generated by the same input with
the test file？
thanks very much !!!--
lalala lalala
