diff --git a/examples/BHZ-model/wt.in b/examples/BHZ-model/wt.in index 8a355c34..d2196be8 100644 --- a/examples/BHZ-model/wt.in +++ b/examples/BHZ-model/wt.in @@ -7,6 +7,7 @@ Hrfile = "BHZ_hr.dat" &CONTROL AHC_calc = T BulkBand_calc = T +SlabBand_calc = T / &SYSTEM @@ -44,6 +45,13 @@ 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 diff --git a/examples/Half-BHZ-model/Half_BHZ_hr_gen-case1.py b/examples/Half-BHZ-model/Half_BHZ_hr_gen-case1.py new file mode 100644 index 00000000..c5e5404e --- /dev/null +++ b/examples/Half-BHZ-model/Half_BHZ_hr_gen-case1.py @@ -0,0 +1,129 @@ +#!/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 + +# phase II, trivial insulator +# A=0, M*B<0 + +# phase III, trivial insulator with band inversion +# A=0, M*B>0 + +# phase I, trivial insulator +# Delta_0=0, M*B<0 + +# phase IV, Chern insulator with band inversion +# Delta_0=0, M*B>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 = 0.0 +Delta_0= 1.0 + + +# 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('HalfBHZ_hr.dat', 'w') as file: + file.write('2-band half of BHZ model\n') + file.write('2\n') + file.write(f'{nrpts}\n') + file.write(' '.join(f'{x:5d}' for x in ndegen) + '\n') + for ir in range(nrpts): + for i in range(2): + for j in range(2): + 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") + diff --git a/examples/Half-BHZ-model/Half_BHZ_hr_gen-case2.py b/examples/Half-BHZ-model/Half_BHZ_hr_gen-case2.py new file mode 100644 index 00000000..13ff2afc --- /dev/null +++ b/examples/Half-BHZ-model/Half_BHZ_hr_gen-case2.py @@ -0,0 +1,129 @@ +#!/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 + +# phase II, trivial insulator +# A=0, M*B<0 + +# phase III, trivial insulator with band inversion +# A=0, M*B>0 + +# phase I, trivial insulator +# Delta_0=0, M*B<0 + +# phase IV, Chern insulator with band inversion +# Delta_0=0, M*B>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 = 0.0 +Delta_0= 1.0 + + +# 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('HalfBHZ_hr.dat', 'w') as file: + file.write('2-band half of BHZ model\n') + file.write('2\n') + file.write(f'{nrpts}\n') + file.write(' '.join(f'{x:5d}' for x in ndegen) + '\n') + for ir in range(nrpts): + for i in range(2): + for j in range(2): + 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") + diff --git a/examples/Half-BHZ-model/Half_BHZ_hr_gen-case3.py b/examples/Half-BHZ-model/Half_BHZ_hr_gen-case3.py new file mode 100644 index 00000000..b544f547 --- /dev/null +++ b/examples/Half-BHZ-model/Half_BHZ_hr_gen-case3.py @@ -0,0 +1,129 @@ +#!/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 + +# phase II, trivial insulator +# A=0, M*B<0 + +# phase III, trivial insulator with band inversion +# A=0, M*B>0 + +# phase I, trivial insulator +# Delta_0=0, M*B<0 + +# phase IV, Chern insulator with band inversion +# Delta_0=0, M*B>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('HalfBHZ_hr.dat', 'w') as file: + file.write('2-band half of BHZ model\n') + file.write('2\n') + file.write(f'{nrpts}\n') + file.write(' '.join(f'{x:5d}' for x in ndegen) + '\n') + for ir in range(nrpts): + for i in range(2): + for j in range(2): + 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") + diff --git a/examples/Half-BHZ-model/Half_BHZ_hr_gen-case4.py b/examples/Half-BHZ-model/Half_BHZ_hr_gen-case4.py new file mode 100644 index 00000000..661cec8a --- /dev/null +++ b/examples/Half-BHZ-model/Half_BHZ_hr_gen-case4.py @@ -0,0 +1,129 @@ +#!/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 + +# phase II, trivial insulator +# A=0, M*B<0 + +# phase III, trivial insulator with band inversion +# A=0, M*B>0 + +# phase I, trivial insulator +# Delta_0=0, M*B<0 + +# phase IV, Chern insulator with band inversion +# Delta_0=0, M*B>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('HalfBHZ_hr.dat', 'w') as file: + file.write('2-band half of BHZ model\n') + file.write('2\n') + file.write(f'{nrpts}\n') + file.write(' '.join(f'{x:5d}' for x in ndegen) + '\n') + for ir in range(nrpts): + for i in range(2): + for j in range(2): + 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") + diff --git a/examples/Half-BHZ-model/readme.txt b/examples/Half-BHZ-model/readme.txt new file mode 100644 index 00000000..ed6b2c3a --- /dev/null +++ b/examples/Half-BHZ-model/readme.txt @@ -0,0 +1,21 @@ +# An example to show how does the band inversion and hybridization affect the band topology +# we prepared four python scripts and one wt.in file to calculate the band structure, slab bands +# AHC, Wilson loop, Berry curvature + +# to run it, first, you need to generate the wannier TB model HalfBHZ_hr.dat +python3 Half_BHZ_hr_gen-case1.py + +# 2nd run wanniertools wt.x +wt.x + +# 3rd get the plots + +gnuplot bulkek.gnu +gnuplot slabek.gnu +gnuplot wcc.gnu +gnuplot sigma_ahc.gnu +gnuplot Berrycurvature.gnu + +# use ll -tr to check the latest files +ll -tr + diff --git a/examples/Half-BHZ-model/wt.in b/examples/Half-BHZ-model/wt.in new file mode 100644 index 00000000..ae25fa3f --- /dev/null +++ b/examples/Half-BHZ-model/wt.in @@ -0,0 +1,81 @@ +&TB_FILE +Hrfile = "HalfBHZ_hr.dat" +/ + +!> bulk band structure calculation flag +&CONTROL +AHC_calc = T +BulkBand_calc = T +BulkBand_plane_calc = F +SlabBand_calc = T +FindNodes_calc = F +SlabSS_calc = F +SlabArc_calc = F +Wanniercenter_calc = T +LandauLevel_B_calc = F +LandauLevel_B_dos_calc = F +BerryCurvature_calc = T +/ + +&SYSTEM +NSLAB =40 +NumOccupied = 1 ! NumOccupied +SOC = 0 ! soc +E_FERMI = 0 ! e-fermi +/ + +&PARAMETERS +Fermi_broadening = 0.01 ! infinite small value, like brodening +iso_energy = 0.0 ! energy for calculate Fermi Arc +OmegaNum = 400 ! omega number +OmegaMin = -4.0 ! energy interval +OmegaMax = 4.0 ! energy interval +Nk1 = 60 ! number k points +Nk2 = 60 ! number k points +Nk3 = 1 ! number k points +NP = 2 ! number of principle layers +/ + +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 + + +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 0.00000 + +KPATH_SLAB +2 ! 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 + +KPLANE_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 + + +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 + diff --git a/examples/MoS2-1Tp/wt.in b/examples/MoS2-1Tp/wt.in index fa5031e1..e5725823 100644 --- a/examples/MoS2-1Tp/wt.in +++ b/examples/MoS2-1Tp/wt.in @@ -6,15 +6,15 @@ Package = 'VASP' !> bulk band structure calculation flag &CONTROL -BulkBand_calc = T +BulkBand_calc = F DOS_calc = F SlabBand_calc = F SlabSS_calc = T -wanniercenter_calc = T +wanniercenter_calc = F / &SYSTEM -NSLAB = 20 +NSLAB = 10 NumOccupied = 28 ! NumOccupied SOC = 1 ! soc E_FERMI = -3.60 ! e-fermi @@ -56,8 +56,8 @@ S pz px py SURFACE ! MoS2 conventional (010) surface 0 1 0 - 0 0 1 1 0 0 + 0 0 1 KPATH_BULK ! k point path 4 ! number of k line only for bulk band diff --git a/examples/WSe2-1Tp/wt.in b/examples/WSe2-1Tp/wt.in index e0c8977f..5fb66ac2 100644 --- a/examples/WSe2-1Tp/wt.in +++ b/examples/WSe2-1Tp/wt.in @@ -6,9 +6,9 @@ Package = 'VASP' !> bulk band structure calculation flag &CONTROL -BulkBand_calc = T +BulkBand_calc = F SlabBand_calc = F -SlabSS_calc = T +SlabSS_calc = F wanniercenter_calc = T / @@ -25,7 +25,7 @@ OmegaMin = -1.0 ! energy interval OmegaMax = 0.5 ! energy interval Nk1 = 61 ! number k points Nk2 = 101 ! number k points -NP = 1 ! number of principle layers +NP = 2 ! number of principle layers / LATTICE diff --git a/src/wanniercenter.f90 b/src/wanniercenter.f90 index 067aa6c6..8da38c6d 100644 --- a/src/wanniercenter.f90 +++ b/src/wanniercenter.f90 @@ -2389,7 +2389,7 @@ subroutine wannier_center3D_plane0 write(outfileindex, '(a)')'set ytics format "%4.1f" nomirror out' write(outfileindex, '(a)')'set ylabel "WCC"' write(outfileindex, '(a)')'set ylabel offset 2, 0.0 ' - write(outfileindex, '(a)')'set xrange [0: 0.5]' + write(outfileindex, '(a)')'set xrange [0: 1.0]' write(outfileindex, '(a)')'set yrange [0:1]' write(outfileindex, '(a, i5, a)')"plot for [i=4: ", NumberofSelectedOccupiedBands+3, & "] 'wcc.dat' u 1:i w p pt 7 ps 0.5 lc 'black'" diff --git a/src/wanniercenter_adaptive.f90 b/src/wanniercenter_adaptive.f90 index c5f86823..c23169ca 100644 --- a/src/wanniercenter_adaptive.f90 +++ b/src/wanniercenter_adaptive.f90 @@ -332,7 +332,7 @@ subroutine wannier_center3D_plane_adaptive write(outfileindex, '(a)')'set ytics format "%4.1f" nomirror out' write(outfileindex, '(a)')'set ylabel "WCC"' write(outfileindex, '(a)')'set ylabel offset 2, 0.0 ' - write(outfileindex, '(a)')'set xrange [0: 0.5]' + write(outfileindex, '(a)')'set xrange [0: 1.0]' write(outfileindex, '(a)')'set yrange [0:1]' write(outfileindex, '(a, i5, a)')"plot for [i=4: ", NumberofSelectedOccupiedBands+3, & "] 'wcc.dat' u 1:i w p pt 7 ps 0.5 lc 'black'"