OHE tutorial for Cu - Githubissues

AKB-OU commented 3 years ago

Dear Dr. QuanSheng Wu,

I am a user of your nice program, WannierTools.

I try to calculate magnetotransport in my material, and to begin with, I ran the tutorial of Cu included in the "examples" directory with the latest WT (version 2.6.0).

I expected when we set BTauNum= 5 and BTauMax = 40, the output is an array of Btau [tesla.ps] = {0, 10, 20, 30, 40}.

But my output shows an array of Btau [tesla.ps] = {0.000000E+00, 0.175882E+01, 0.351764E+01, 0.527646E+01, 0.703528E+01}. All Btau values seem to be multiplied by 0.176.

When I changed the input as BTauNum= 5 and BTauMax = 227.4, I got the expected Btau values.

I suppose this is a possible bug, or if I misunderstand something, please let me know.

For your reference, I show my input and output for the above calculation.

Best regards, AKB-OU

wt.in &TB_FILE Hrfile = 'wannier90_hr.dat_nsymm48' / &CONTROL Boltz_OHE_calc = T Symmetry_Import_calc = T ! please set it to be true for magnetoresistance calculation /

&SYSTEM SOC = 0 ! without soc : SOC=0; with soc : SOC=1 E_FERMI = 7.7083 ! e-fermi Btheta= 0, Bphi= 90 ! magnetic field direction, Btheta is the angle with z axial, Bphi is the angle with respect to x axial in the x-y plane NumOccupied = 6 ! set it anyway even don't use it. /

&PARAMETERS OmegaNum = 1 ! omega number OmegaMin = 0.0 ! energy interval OmegaMax = 0.0 ! energy interval Nk1 =21 ! Kmesh(1) for KCUBE_BULK Nk2 =21 ! Kmesh(2) for KCUBE_BULK Nk3 =21 ! Kmesh(3) for KCUBE_BULK BTauNum= 5 ! Number of Btau we calculate BTauMax = 40 ! The maximum Btau, starting from Btau=0. Tmin = 30 ! Temperature in Kelvin Tmax = 30 ! Temperature in Kelvin NumT = 1 ! number temperature we calculate. T=Tmin+(Tmax-Tmin)/(NumT-1) /

LATTICE Angstrom 0.0000000 1.8075000 1.8075000 1.8075000 0.0000000 1.8075000 1.8075000 1.8075000 0.0000000

ATOM_POSITIONS 1 ! number of atoms for projectors Cartisen ! Direct or Cartisen coordinate Cu 0.000000 0.000000 0.000000

PROJECTORS 9 ! number of projectors Cu s s s s s dxy dyz dzx dx2-y2 dz2

SURFACE ! should be given even don't use 1 0 0 0 1 0

SELECTEDBANDS 1 6

KCUBE_BULK 0.00 0.00 0.00 ! Original point for 3D k plane 1.00 0.00 0.00 ! The first vector to define 3d k space plane 0.00 1.00 0.00 ! The second vector to define 3d k space plane 0.00 0.00 1.00 ! The third vector to define 3d k cube

output (sigma_band6.dat) Conductivity tensor \sigma/\tau with unit 1/(Ohmm*s) for band 6 temperature at 30.0000 K chemical potential at 0.0000 eV BTau (T.ps)OmegaTau (eV.ps) xx xy xz yx yy yz zx zy zz 0.000000E+00 0.000000E+00 0.806484E+20 0.401183E+01 -0.108888E+02 0.197491E+02 0.806484E+20 -0.275604E+02 -0.167251E+02 0.575060E+01 0.806484E+20 0.175882E+01 0.309331E+00 0.828702E+20 -0.972880E+00 0.118171E+01 0.444001E+01 0.828702E+20 -0.450723E+01 0.668697E+01 0.442277E+01 0.828702E+20 0.351764E+01 0.618663E+00 0.836274E+20 -0.443050E+01 -0.416973E+01 0.206130E+01 0.836274E+20 -0.608853E+01 0.237648E+00 0.502857E+01 0.836274E+20 0.527646E+01 0.927994E+00 0.833309E+20 0.471297E+01 -0.132255E+01 0.536510E+00 0.833309E+20 0.762548E+00 -0.106279E+01 -0.151829E+01 0.833309E+20 0.703528E+01 0.123733E+01 0.820936E+20 -0.187407E+01 -0.228758E+01 -0.178246E+01 0.820936E+20 0.226857E+01 0.385121E+01 -0.199164E+01 0.820936E+20

quanshengwu commented 3 years ago

@AKB-OU
Thank you for the report. It could be a bug in the output. Please set BTauMax=40 in the input. I will check the program and update it later.

AKB-OU commented 3 years ago

Dr. QuanSheng Wu,

Thank you for the reply. I look forward to your verification.

quanshengwu / wannier_tools

OHE tutorial for Cu #74