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Zeeman term in the OpenMx3.9 have problem
Date: 2020/02/08 22:53
Name: Umar farooq   <farooqmu@sustech.edu.cn>

Daer all,
I am trying to apply zeeman term in the WSe2 system, basically trying to get the results as in the reference "AIP Advances 9, 045222 (2019)". While I am using 3.8 version it seems that zeeman term is working well. I got the energy contributions Uzs and Uzo using 3.8 as under

Uele = -16.481988124611

Ukin = 24.343005732052
UH0 = -605.416295430918
UH1 = 0.009465438080
Una = -29.824480218938
Unl = 3.549678367552
Uxc0 = -10.506585057644
Uxc1 = -10.504036186914
Ucore = 554.128680554202
Uhub = 0.000000000000
Ucs = 0.000000000000
Uzs = -0.000000117307 # As you can see small values here
Uzo = -0.002971218244 #
Uef = 0.000000000000
UvdW = 0.000000000000
Utot = -74.223538138079

Besides that the band structure is also as i expected, (the band gape changed at two Valley points).

However when i use 3.9 version the zeeman term energy contribution is absolutely zero and there is no change in the band structure the energy terms are as under
Uele = -16.479442436430

Ukin = 24.342227673017
UH0 = -605.416295430918
UH1 = 0.009468486091
Una = -29.824978560037
Unl = 3.549627084566
Uxc0 = -10.505391052412
Uxc1 = -10.505391047121
Ucore = 554.128680554202
Uhub = 0.000000000000
Ucs = 0.000000000000
Uzs = 0.000000000000
Uzo = 0.000000000000 # zero values
Uef = 0.000000000000 #
UvdW = 0.000000000000
Uch = 0.000000000000
Utot = -74.222052292612


Furthermore the band structure is also unchanged at two valley k-points, it seems to me that zeeman tags are not working in 3.9 version. I really need to use the 3.9 version for its advance functions such as spin-texture and berry-curvature.

My input file is as under
-----------------------------------
-----------------------------------
System.CurrrentDirectory ./
System.Name abc
level.of.stdout 1
level.of.fileout 1

Species.Number 2
<Definition.of.Atomic.Species
Se Se7.0-s3p2d2 Se_PBE19
W W7.0-s3p2d2f1 W_PBE19
Definition.of.Atomic.Species>
Atoms.Number 3
Atoms.SpeciesAndCoordinates.Unit FRAC
<Atoms.SpeciesAndCoordinates
1 W 0.333333 0.666667 0.500000 7.0 5.0 0.0 0.0 0.0 0.0 1 off
2 Se 0.000000 0.000000 0.427982 4.0 2.0 0.0 0.0 0.0 0.0 1 off
3 Se 0.000000 0.000000 0.572018 4.0 2.0 0.0 0.0 0.0 0.0 1 off
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
3.330619 0.000000 0.000000
-1.665310 2.884400 0.000000
0.000000 0.000000 23.362456
Atoms.UnitVectors>

scf.XcType GGA-PBE
scf.ElectronicTemperature 300.0
scf.energycutoff 500.0
scf.maxIter 100
scf.EigenvalueSolver band
scf.Kgrid 17 17 1
scf.Mixing.Type rmm-diisk
scf.Init.Mixing.Weight 0.05
scf.Min.Mixing.Weight 0.01
scf.Max.Mixing.Weight 0.10
scf.Mixing.History 25
scf.Mixing.StartPulay 15
scf.criterion 1.0e-7
scf.restart off # on|off,default=off
MD.Type nomd
MD.maxIter 1
MD.TimeStep 1.0
MD.Opt.criterion 0.0003

scf.SpinOrbit.Coupling on
scf.SpinPolarization NC # On|Off|NC

Band.dispersion on # on|off,
Band.Nkpath 4
<Band.kpath
50 0.0000000000 0.0000000000 0.0000000000 0.3333333333 0.3333333333 0.0000000000 G K
50 0.3333333333 0.3333333333 0.0000000000 0.0000000000 0.5000000000 0.0000000000 K M
50 0.0000000000 0.5000000000 0.0000000000 -0.3333333333 0.6666666666 0.0000000000 M -K
50 -0.3333333333 0.6666666666 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -K G
Band.kpath>


HS.fileout on

scf.NC.Zeeman.Spin on # on|off, default=off
scf.NC.Mag.Field.Spin 1000 # default=0.0(Tesla)
scf.NC.Zeeman.Orbital on # on|off, default=off
scf.NC.Mag.Field.Orbital 1000 # default=0.0(Tesla)


data.path /share/home/ummar/openmx/openmx3.9/DFT_DATA19
------------------------------------------------------------
3.9 version installation settings as under
CC = mpiicc -O3 -xHOST -ip -qopenmp -I/home/ummar/local/include
FC = mpiifort -O3 -xHOST -ip -qopenmp
LIB= -L${MKLROOT}/lib/intel64 -mkl=parallel -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lgfortran -lmpi -liomp5 -lpthread -lm -ldl -lifcor

-------------------------------------------------------------------


Thanks for helping me.

M. Umar Farooq

Southern University of Science and Technology
Department of Physics
1088 Xueyuan Avenue, Nanshan District, Shenzhen, Guangdong,China

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Page: [1]

Re: Zeeman term in the OpenMx3.9 have problem ( No.1 )
Date: 2020/02/11 22:47
Name: T. Ozaki

Hi Umar,

Thank you for reporting the problem.
This is acturally a bug in Ver. 3.9.
I have fixed the bug, and released a patch Ver. 3.9.2 at
http://www.openmx-square.org/download.html

Thank you very much for your cooperation in advance.

Regards,

Taisuke Ozaki
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Re: Zeeman term in the OpenMx3.9 have problem ( No.2 )
Date: 2020/02/12 04:35
Name: Umar farooq  <farooqmu@sustech.edu.cn>


Dear Professor Ozaki,
Thanks for looking into this problem.
I want to point out that this patch (3.9.2) upload have some problems i.e the file Band_DFT_Dosout.c is corrupted as it is starting with some strange code "DFT.c^@^@^@^@^@^@^@^@ .......".

thanks again.

M. Umar Farooq

Southern University of Science and Technology
Department of Physics
1088 Xueyuan Avenue, Nanshan District, Shenzhen, Guangdong,China
メンテ
Re: Zeeman term in the OpenMx3.9 have problem ( No.3 )
Date: 2020/02/12 07:59
Name: T. Ozaki

Hi,

I have re-uploaded the patch.
Could you try it again?

Regards,

TO
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Re: Zeeman term in the OpenMx3.9 have problem ( No.4 )
Date: 2020/02/12 19:33
Name: Umar farooq  <farooqmu@sustech.edu.cn>

Dear Professor Ozaki,
Thanks again this new patch is working for Zeeman term

tanks,
M. Umar Frooq
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