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Controlling SOC strength Date: 2018/11/21 11:25 Name: jhong   <sequoia07@postech.ac.kr> Dear openMX developers & users, Hi, I am trying to calculate electronic structure of Au/W(110) system with and without spin-orbit coupling. I want to turn on/off SOC effect individually for each atom like A. Shikin et al. did in their work (http://iopscience.iop.org/article/10.1088/1367-2630/15/9/095005/meta). (I know they did their calculation using Wien2k code, but I would like to do the same thing using openMX code for further analysis.) So I tried to control spin-orbit coupling strength using scf.SO.factor keyword in the input file: scf.SpinOrbit.Coupling on <scf.SO.factor W s 0.0 p 0.0 d 0.0 f 0.0 Au s 1.0 p 1.0 d 1.0 f 1.0 scf.SO.factor> By using this, I expected to switch on SOC for Au and switch off SOC for W, but the result was just exactly same for band structure considering SOC for all atoms. So I would like to ask if it is possible to switch on/off SOC individually for each atom, and if so, how can I do that? Thank you.

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Re: Controlling SOC strength ( No.1 ) Date: 2018/11/21 14:47 Name: Chi-Cheng Hello, I also use the same way to control the strength of SOC. When you say the results are the same as considering SOC for all atoms, do you mean you can see the same band splitting due to SOC? Have you turned on "scf.SpinPolarization NC"? Cheers, Chi-Cheng Re: Controlling SOC strength ( No.2 ) Date: 2018/11/22 13:26 Name: jhong  <sequoia07@postech.ac.kr> Hi Chi-Cheng, Thank you for your reply. Yes, I turned on scf.SpinPolarization NC and I got the same SOC band splitting in calculations considering SOC effect for all atoms and only for Au atoms. (Actually the band structures were "exactly" the same.) Did you get the expected result with using the same way to control the strength SOC? I would like to be sure if I am doing the thing in the right way. Re: Controlling SOC strength ( No.3 ) Date: 2018/11/22 13:44 Name: Chi-Cheng Hi Jhong, I think it is the right way to turn on/off the SOC. (or turn on certain percentage of SOC) It could be the version you use is too old and therefore didn't read the input. What is the OpenMX version you use? Cheers, Chi-Cheng Re: Controlling SOC strength ( No.4 ) Date: 2018/11/22 16:09 Name: jhong  <sequoia07@postech.ac.kr> I am using OpenMX ver. 3.8. I don't think the version is the problem in my case. #--------------------------------------------------------------------------------------- # # File Name # System.CurrrentDirectory ./ # default=./ System.Name auw DATA.PATH /home/disk/openmx3.8/DFT_DATA13/ level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) HS.fileout on # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species W W7.0-s2p2d1 W_PBE13 Au Au7.0-s2p2d1 Au_PBE13 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 13 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates 1 W 0.000000000 0.000000000 0.000000000 6 6 0.0 0.0 0.0 0.0 0 off 2 W 0.000000000 0.000000000 0.090908997 6 6 0.0 0.0 0.0 0.0 0 off 3 W 0.000000000 0.000000000 0.181817994 6 6 0.0 0.0 0.0 0.0 0 off 4 W 0.000000000 0.000000000 0.818181992 6 6 0.0 0.0 0.0 0.0 0 off 5 W 0.000000000 0.000000000 0.909090996 6 6 0.0 0.0 0.0 0.0 0 off 6 W 0.500000000 0.500000000 0.045455001 6 6 0.0 0.0 0.0 0.0 0 off 7 W 0.500000000 0.500000000 0.136363998 6 6 0.0 0.0 0.0 0.0 0 off 8 W 0.500000000 0.500000000 0.227273002 6 6 0.0 0.0 0.0 0.0 0 off 9 W 0.500000000 0.500000000 0.772727013 6 6 0.0 0.0 0.0 0.0 0 off 10 W 0.500000000 0.500000000 0.863636017 6 6 0.0 0.0 0.0 0.0 0 off 11 W 0.500000000 0.500000000 0.954545021 6 6 0.0 0.0 0.0 0.0 0 off 12 Au 0.000000000 0.000000000 0.272727013 8.5 8.5 0.0 0.0 0.0 0.0 0 off 13 Au 0.000000000 0.000000000 0.727272987 8.5 8.5 0.0 0.0 0.0 0.0 0 off Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors 1.5792499091 -2.2333970849 0.0000000000 1.5792499091 2.2333970849 0.0000000000 0.0000000000 0.0000000000 49.1347351074 Atoms.UnitVectors> # # SCF or Electronic System # scf.restart ON scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization NC # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 120.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 10 10 1 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.30 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.400 # default=0.40 scf.Mixing.History 30 # default=5 scf.Mixing.EveryPulay 5 scf.Mixing.StartPulay 10 # default=6 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) #scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx #scf.Electric.Field 0.0 0.0 5.0 # GV/m(=0.1V/AUG) scf.SpinOrbit.Coupling on <scf.SO.factor W s 0.0 p 0.0 d 0.0 f 0.0 Au s 1.0 p 1.0 d 1.0 f 1.0 scf.SO.factor> #------------------------------------------------------------------------------ This is the input file that I used. Do you see any problem? Thank you for your help. Re: Controlling SOC strength ( No.5 ) Date: 2018/11/22 23:20 Name: Chi-Cheng Hi JHong, I think the problem is due to the "auw_rst". Every time when you modify the so factor, please delete the auw_rst folder before a new calculation. OpenMX could misread the restart file and think it is already converged. Cheers, Chi-Cheng Re: Controlling SOC strength ( No.6 ) Date: 2018/11/27 15:09 Name: jhong  <sequoia07@postech.ac.kr> You are right! I restarted the calculation with converged results considering SOC for all atoms. I removed the every output files from the previous calculations, and now I got the right result for SOC only for Au atom. Thank you so much! :-)

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