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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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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 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 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 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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