update

examples/BHZ-model/BHZ_hr_gen-case1.py

@@ -0,0 +1,123 @@
+#!/bin/python3
+import numpy as np
+import cmath
+
+# The Hamiltonian is 
+#     ( M-Bk^2    Delta_0+A*k+  ) 
+#     ( Delta_0+A*k_    -M+Bk^2 )
+# where k^2=kx^2+ky^2
+
+# Case I, QSHE with band inversion and no trivial hybridization
+# Delta_0=0, M*B>0, |A|>0
+
+# Case I, QSHE with band inversion and with trivial and nontrivial hybridization
+# Delta_0=0.5, M*B>0, |A|>0
+
+
+# from the kp to TB we use sustitution
+# k->sin(k)
+# k^2->2(1-cos(k))
+
+# Constants
+dp = np.float64
+pi = np.arctan(1) * 4
+zi = 1j
+
+# Lattice constants
+M = 2.0
+B = 1.0
+A = 1.0
+Delta_0=  0.0
+
+
+# Number of Wannier functions and R points
+num_wann = 4
+nrpts = 7
+
+# R coordinates
+Irvec = np.zeros((3, nrpts), dtype=int)
+
+# Hamiltonian m,n are band indexes
+HmnR = np.zeros((num_wann, num_wann, nrpts), dtype=complex)
+
+# No of degeneracy of R point
+ndegen = np.ones(nrpts, dtype=int)
+
+# Initialization of matrices
+Irvec[:, :] = 0
+HmnR[:, :, :] = 0.0
+
+# 0 0 0
+ir = 0
+Irvec[:, ir] = [0, 0, 0]
+HmnR[0, 0, ir] = M - 4 * B
+HmnR[1, 1, ir] = -M + 4 * B
+HmnR[2, 2, ir] = M - 4 * B
+HmnR[3, 3, ir] = -M + 4 * B
+HmnR[0, 1, ir] = Delta_0
+HmnR[1, 0, ir] = Delta_0
+HmnR[2, 3, ir] = Delta_0
+HmnR[3, 2, ir] = Delta_0
+
+# 1 0
+ir = 1
+Irvec[:, ir] = [1, 0, 0]
+HmnR[0, 0, ir] = B
+HmnR[1, 1, ir] = -B
+HmnR[2, 2, ir] = B
+HmnR[3, 3, ir] = -B
+HmnR[0, 1, ir] =-0.5*zi*A
+HmnR[1, 0, ir] =-0.5*zi*A
+HmnR[2, 3, ir] = 0.5*zi*A
+HmnR[3, 2, ir] = 0.5*zi*A
+
+# 0 1
+ir = 2
+Irvec[:, ir] = [0, 1, 0]
+HmnR[0, 0, ir] = B
+HmnR[1, 1, ir] = -B
+HmnR[2, 2, ir] = B
+HmnR[3, 3, ir] = -B
+HmnR[0, 1, ir]=  -A/2
+HmnR[1, 0, ir]=   A/2
+HmnR[2, 3, ir]=  -A/2
+HmnR[3, 2, ir]=   A/2
+
+
+# -1 0
+ir = 3
+Irvec[:, ir] = [-1, 0, 0]
+HmnR[0, 0, ir] = B
+HmnR[1, 1, ir] = -B
+HmnR[2, 2, ir] = B
+HmnR[3, 3, ir] = -B
+HmnR[0, 1, ir]= 0.5*zi*A
+HmnR[1, 0, ir]= 0.5*zi*A
+HmnR[2, 3, ir]=-0.5*zi*A
+HmnR[3, 2, ir]=-0.5*zi*A
+
+
+# 0 -1
+ir = 4
+Irvec[:, ir] = [0, -1, 0]
+HmnR[0, 0, ir] = B
+HmnR[1, 1, ir] = -B
+HmnR[2, 2, ir] = B
+HmnR[3, 3, ir] = -B
+HmnR[0, 1, ir]=   A/2
+HmnR[1, 0, ir]=  -A/2
+HmnR[2, 3, ir]=   A/2
+HmnR[3, 2, ir]=  -A/2
+
+nrpts= ir+1
+# Writing to a file
+with open('BHZ_hr.dat', 'w') as file:
+    file.write('4-band of BHZ model\n')
+    file.write('4 !num_wann \n')
+    file.write(f'{nrpts} ! nrpts\n')
+    file.write(' '.join(f'{x:5d}' for x in ndegen) + '\n')
+    for ir in range(nrpts):
+        for i in range(4):
+            for j in range(4):
+                file.write(f"{Irvec[0, ir]:5d}{Irvec[1, ir]:5d}{Irvec[2, ir]:5d}{i+1:5d}{j+1:5d} {HmnR[i, j, ir].real:16.8f} {HmnR[i, j, ir].imag:16.8f}\n")
+

examples/BHZ-model/BHZ_hr_gen-case2.py

@@ -0,0 +1,123 @@
+#!/bin/python3
+import numpy as np
+import cmath
+
+# The Hamiltonian is 
+#     ( M-Bk^2    Delta_0+A*k+  ) 
+#     ( Delta_0+A*k_    -M+Bk^2 )
+# where k^2=kx^2+ky^2
+
+# Case I, QSHE with band inversion and no trivial hybridization
+# Delta_0=0, M*B>0, |A|>0
+
+# Case I, QSHE with band inversion and with trivial and nontrivial hybridization
+# Delta_0=0.5, M*B>0, |A|>0
+
+
+# from the kp to TB we use sustitution
+# k->sin(k)
+# k^2->2(1-cos(k))
+
+# Constants
+dp = np.float64
+pi = np.arctan(1) * 4
+zi = 1j
+
+# Lattice constants
+M = 2.0
+B = 1.0
+A = 1.0
+Delta_0=  0.5
+
+
+# Number of Wannier functions and R points
+num_wann = 4
+nrpts = 7
+
+# R coordinates
+Irvec = np.zeros((3, nrpts), dtype=int)
+
+# Hamiltonian m,n are band indexes
+HmnR = np.zeros((num_wann, num_wann, nrpts), dtype=complex)
+
+# No of degeneracy of R point
+ndegen = np.ones(nrpts, dtype=int)
+
+# Initialization of matrices
+Irvec[:, :] = 0
+HmnR[:, :, :] = 0.0
+
+# 0 0 0
+ir = 0
+Irvec[:, ir] = [0, 0, 0]
+HmnR[0, 0, ir] = M - 4 * B
+HmnR[1, 1, ir] = -M + 4 * B
+HmnR[2, 2, ir] = M - 4 * B
+HmnR[3, 3, ir] = -M + 4 * B
+HmnR[0, 1, ir] = Delta_0
+HmnR[1, 0, ir] = Delta_0
+HmnR[2, 3, ir] = Delta_0
+HmnR[3, 2, ir] = Delta_0
+
+# 1 0
+ir = 1
+Irvec[:, ir] = [1, 0, 0]
+HmnR[0, 0, ir] = B
+HmnR[1, 1, ir] = -B
+HmnR[2, 2, ir] = B
+HmnR[3, 3, ir] = -B
+HmnR[0, 1, ir] =-0.5*zi*A
+HmnR[1, 0, ir] =-0.5*zi*A
+HmnR[2, 3, ir] = 0.5*zi*A
+HmnR[3, 2, ir] = 0.5*zi*A
+
+# 0 1
+ir = 2
+Irvec[:, ir] = [0, 1, 0]
+HmnR[0, 0, ir] = B
+HmnR[1, 1, ir] = -B
+HmnR[2, 2, ir] = B
+HmnR[3, 3, ir] = -B
+HmnR[0, 1, ir]=  -A/2
+HmnR[1, 0, ir]=   A/2
+HmnR[2, 3, ir]=  -A/2
+HmnR[3, 2, ir]=   A/2
+
+
+# -1 0
+ir = 3
+Irvec[:, ir] = [-1, 0, 0]
+HmnR[0, 0, ir] = B
+HmnR[1, 1, ir] = -B
+HmnR[2, 2, ir] = B
+HmnR[3, 3, ir] = -B
+HmnR[0, 1, ir]= 0.5*zi*A
+HmnR[1, 0, ir]= 0.5*zi*A
+HmnR[2, 3, ir]=-0.5*zi*A
+HmnR[3, 2, ir]=-0.5*zi*A
+
+
+# 0 -1
+ir = 4
+Irvec[:, ir] = [0, -1, 0]
+HmnR[0, 0, ir] = B
+HmnR[1, 1, ir] = -B
+HmnR[2, 2, ir] = B
+HmnR[3, 3, ir] = -B
+HmnR[0, 1, ir]=   A/2
+HmnR[1, 0, ir]=  -A/2
+HmnR[2, 3, ir]=   A/2
+HmnR[3, 2, ir]=  -A/2
+
+nrpts= ir+1
+# Writing to a file
+with open('BHZ_hr.dat', 'w') as file:
+    file.write('4-band of BHZ model\n')
+    file.write('4 !num_wann \n')
+    file.write(f'{nrpts} ! nrpts\n')
+    file.write(' '.join(f'{x:5d}' for x in ndegen) + '\n')
+    for ir in range(nrpts):
+        for i in range(4):
+            for j in range(4):
+                file.write(f"{Irvec[0, ir]:5d}{Irvec[1, ir]:5d}{Irvec[2, ir]:5d}{i+1:5d}{j+1:5d} {HmnR[i, j, ir].real:16.8f} {HmnR[i, j, ir].imag:16.8f}\n")
+

examples/BHZ-model/wt.in

@@ -7,13 +7,17 @@ Hrfile = "BHZ_hr.dat"
 BulkBand_calc   = T   ! bulk band structure
 SlabBand_calc   = T   ! slab band structure
 SHC_calc        = T   ! spin Hall conductivity
+AHC_calc        = T   ! anomalous Hall conductivity
 Wilsonloop_calc = T   ! Wilson loop
 /
 
 &SYSTEM
 SOC = 1                 ! soc
 E_FERMI = 0        ! e-fermi
 NumOccupied = 2
+Bx= 0, By= 0, Bz= 1     ! Bx By Bz
+Add_Zeeman_Field = T
+Zeeman_energy_in_eV = 0.5 ! in eV
 /
 
 &PARAMETERS
@@ -58,6 +62,11 @@ KPATH_BULK            ! k point path
   X   0.50000  0.00000  0.00000   G  0.00000   0.00000  0.00000
   G   0.00000  0.00000  0.00000   Y  0.00000   0.50000  0.50000
 
+KPLANE_BULK
+0 0 0
+1 0 0
+0 0.5 0
+
 KCUBE_BULK
 -0.50 -0.50 -0.50   ! Original point for 3D k plane 
  1.00  0.00  0.00   ! The first vector to define 3d k space plane

examples/BHZ-model/wt.in-normal

@@ -0,0 +1,66 @@
+&TB_FILE
+Hrfile = "BHZ_hr.dat"
+/
+
+!>  flags to control different functionalities
+&CONTROL
+BulkBand_calc   = T   ! bulk band structure
+SlabBand_calc   = T   ! slab band structure
+SHC_calc        = T   ! spin Hall conductivity
+Wilsonloop_calc = T   ! Wilson loop
+/
+
+&SYSTEM
+SOC = 1                 ! soc
+E_FERMI = 0        ! e-fermi
+NumOccupied = 2
+/
+
+&PARAMETERS
+Fermi_broadening = 0.001     ! infinite small value, like brodening 
+iso_energy = 0.0         ! energy for calculate Fermi Arc
+OmegaNum = 400  ! omega number       
+OmegaMin = -8.0     ! energy interval
+OmegaMax =  8.0     ! energy interval
+Nk1 = 60            ! number k points 
+Nk2 = 60            ! number k points 
+Nk3 = 2             ! number k points 
+/
+
+LATTICE
+Angstrom
+3 0 0 
+0 3 0
+0 0 10
+
+ATOM_POSITIONS
+1                       ! number of atoms for projectors
+Direct                  ! Direct or Cartisen coordinate
+C 0 0 0
+
+PROJECTORS
+2            ! number of projectors
+C s pz
+
+KPATH_SLAB
+3        ! numker of k line for 2D case
+-X 0. -0.5 G 0.0 0.0  ! k path for 2D case
+G 0.0 0.0 X 0.0 0.5
+X 0.0 0.50 M 0.5 0.5  ! k path for 2D case
+
+SURFACE            ! See doc for details
+ 0  0  1
+ 1  0  0
+ 0  1  0
+
+KPATH_BULK            ! k point path
+2              ! number of k line only for bulk band
+  X   0.50000  0.00000  0.00000   G  0.00000   0.00000  0.00000
+  G   0.00000  0.00000  0.00000   Y  0.00000   0.50000  0.50000
+
+KCUBE_BULK
+-0.50 -0.50 -0.50   ! 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
+