update

quanshengwu · May 14, 2024 · 06d1e97 · 06d1e97
1 parent 9aae35a
commit 06d1e97
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Showing 7 changed files with 89 additions and 53 deletions.
diff --git a/examples/Bi2Se3/wt.in b/examples/Bi2Se3/wt.in
@@ -29,8 +29,8 @@ Se pz px py
 !> bulk band structure calculation flag
 &CONTROL
 BulkBand_calc         = T
-Dos_calc              = T
-BulkBand_points_calc  = T
+Dos_calc              = F
+BulkBand_points_calc  = F
 /
 
 &SYSTEM

diff --git a/examples/Co2MnGa/wt.in b/examples/Co2MnGa/wt.in
@@ -5,7 +5,7 @@ Package = 'VASP'             ! obtained from VASP, it could be 'VASP', 'QE', 'Wi
 
 !> bulk band structure calculation flag
 &CONTROL
-ANE_calc                  = T
+AHC_calc                  = T
 /
 
 &SYSTEM
@@ -19,12 +19,9 @@ Eta_arc = 0.01
 OmegaNum = 901
 OmegaMin = -1
 OmegaMax = 1
-Nk1 = 261        ! number k points  odd number would be better
-Nk2 = 261        ! number k points  odd number would be better
-Nk3 = 261        ! number k points  odd number would be better
-TMin = 20     ! energy interval
-TMax = 320    ! energy interval
-NumT = 33  ! omega number       
+Nk1 = 101        ! number k points  odd number would be better
+Nk2 = 101        ! number k points  odd number would be better
+Nk3 = 101        ! number k points  odd number would be better
 /
 
 LATTICE
@@ -61,38 +58,9 @@ T 0.50000    0.50000    0.50000  U 0.75424    0.37288    0.37288
 U 0.75424    0.37288    0.37288  L 0.50000    0.00000    0.00000    
 L 0.50000    0.00000    0.00000  G 0.00000    0.00000    0.00000    
 
-KPATH_SLAB
-2        ! numker of k line for 2D case
-M 0.5 0.5    G 0.0 0.0  ! k path for 2D case
-G 0.0 0.0    X 0.0 0.5
-
-KPLANE_SLAB
--0.5 -0.5      ! Original point for 2D k plane
- 3.0  0.0      ! The first vector to define 2D k plane 
- 0.0  3.0      ! The second vector to define 2D k plane  for arc plots
-
-KPLANE_BULK
- 0.00  0.00  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  0.50  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
 
-
-EFFECTIVE_MASS      ! optional
-2                   ! The i'th band to be calculated
-0.01                ! k step in unit of (1/Angstrom)
-0.0 0.0 0.0         ! k point where the effective mass calculated.
-
-KPOINTS_3D
-4 
-Direct
-0.0  0.0  0.0
-0.5  0.0  0.0
-0.0  0.5  0.0
-0.0  0.0  0.5
diff --git a/examples/Co2MnGa/wt.in-ahe b/examples/Co2MnGa/wt.in-ahe
@@ -0,0 +1,66 @@
+&TB_FILE
+Hrfile = 'wannier90_hr.dat'      
+Package = 'VASP'             ! obtained from VASP, it could be 'VASP', 'QE', 'Wien2k', 'OpenMx'
+/
+
+!> bulk band structure calculation flag
+&CONTROL
+AHC_calc                  = T
+/
+
+&SYSTEM
+NumOccupied = 28        ! NumOccupied
+SOC = 1                 ! soc
+E_FERMI = 7.2170        ! e-fermi
+/
+
+&PARAMETERS
+Eta_arc = 0.01
+OmegaNum = 901
+OmegaMin = -1
+OmegaMax = 1
+Nk1 = 101        ! number k points  odd number would be better
+Nk2 = 101        ! number k points  odd number would be better
+Nk3 = 101        ! number k points  odd number would be better
+/
+
+LATTICE
+Angstrom
+     0.0000000000000000    2.8849999904499999    2.8849999904499999
+     2.8849999904499999    0.0000000000000000    2.8849999904499999
+     2.8849999904499999    2.8849999904499999    0.0000000000000000
+
+ATOM_POSITIONS
+4                               ! number of atoms for projectors
+Direct                          ! Direct or Cartisen coordinate
+Co  0.2500000000000000  0.2500000000000000  0.2500000000000000
+Co  0.7500000000000000  0.7500000000000000  0.7500000000000000
+Mn  0.5000000000000000  0.5000000000000000  0.5000000000000000
+Ga  0.0000000000000000  0.0000000000000000  0.0000000000000000
+
+
+PROJECTORS
+ 9 9 9 4                  ! number of projectors
+ Co s px py pz dz2 dxz dyz dx2-y2 dxy
+ Co s px py pz dz2 dxz dyz dx2-y2 dxy
+ Mn s px py pz dz2 dxz dyz dx2-y2 dxy
+ Ga s px py pz
+
+SURFACE            ! Specify surface with two vectors, see doc
+ 1  0  0
+ 0  1  0
+ 0  0  1
+
+KPATH_BULK            ! k point path
+4              ! number of k line only for bulk band
+W 0.50000    0.24576    0.75424  T 0.50000    0.50000    0.50000    
+T 0.50000    0.50000    0.50000  U 0.75424    0.37288    0.37288    
+U 0.75424    0.37288    0.37288  L 0.50000    0.00000    0.00000    
+L 0.50000    0.00000    0.00000  G 0.00000    0.00000    0.00000    
+
+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/Fe/Fe_225_hr.dat.tar.gz b/examples/Fe/Fe_225_hr.dat.tar.gz
diff --git a/examples/Fe/wt.in-ahe b/examples/Fe/wt.in-ahe
@@ -63,12 +63,13 @@ SURFACE            ! See doc for details
  0  0  1
 
 KPATH_BULK            ! k point path
-5              ! number of k line only for bulk band
-W      0.50000    0.24576    0.75424    T      0.50000    0.50000    0.50000    
-T      0.50000    0.50000    0.50000    U      0.75424    0.37288    0.37288    
-U      0.75424    0.37288    0.37288    L      0.50000    0.00000    0.00000    
-L      0.50000    0.00000    0.00000    G      0.00000    0.00000    0.00000    
-G       0.0  0.0  0.0  P -0.08592965     -0.08592965      0.32060302
+6              ! number of k line only for bulk band
+G 0.0 0.0 0.0   H 0.5 -0.5 0.5   
+H 0.5 -0.5 0.5   N 0.0 0.0 0.5   
+N 0.0 0.0 0.5   G 0.0 0.0 0.0   
+G 0.0 0.0 0.0   P 0.25 0.25 0.25   
+P 0.25 0.25 0.25   H 0.5 -0.5 0.5   
+H 0.25 0.25 0.25   N 0.0 0.0 0.5  
 
 KPATH_SLAB
 2        ! numker of k line for 2D case

diff --git a/examples/Fe/wt.in-ane b/examples/Fe/wt.in-ane
@@ -67,12 +67,13 @@ SURFACE            ! See doc for details
  0  0  1
 
 KPATH_BULK            ! k point path
-5              ! number of k line only for bulk band
-W      0.50000    0.24576    0.75424    T      0.50000    0.50000    0.50000    
-T      0.50000    0.50000    0.50000    U      0.75424    0.37288    0.37288    
-U      0.75424    0.37288    0.37288    L      0.50000    0.00000    0.00000    
-L      0.50000    0.00000    0.00000    G      0.00000    0.00000    0.00000    
-G       0.0  0.0  0.0  P -0.08592965     -0.08592965      0.32060302
+6              ! number of k line only for bulk band
+G 0.0 0.0 0.0   H 0.5 -0.5 0.5   
+H 0.5 -0.5 0.5   N 0.0 0.0 0.5   
+N 0.0 0.0 0.5   G 0.0 0.0 0.0   
+G 0.0 0.0 0.0   P 0.25 0.25 0.25   
+P 0.25 0.25 0.25   H 0.5 -0.5 0.5   
+H 0.25 0.25 0.25   N 0.0 0.0 0.5  
 
 KPATH_SLAB
 2        ! numker of k line for 2D case

diff --git a/src/Makefile b/src/Makefile
@@ -10,11 +10,11 @@ OBJ =  module.o sparse.o wt_aux.o math_lib.o symmetry.o \
 		 berry.o wanniercenter_adaptive.o \
   		 effective_mass.o findnodes.o \
 		 sigma_OHE.o sigma.o Boltz_transport_anomalous.o \
-		 2D_TSC.o \ 
-	main.o
+		 2D_TSC.o \
+		main.o
 
 # compiler
-F90  = mpif90 -fpp -DMPI -fpe3 -O3 -DARPACK -DINTELMKL #-check all -traceback -g
+F90  = mpif90 -fpp -DMPI -fpe3 -O3 -DARPACK -DINTELMKL # -check all -traceback -g
 #F90  = ifort -fpp  -DINTELMKL -fpe3 -check all -traceback -g
 CC = mpicc -cpp -O3 -DINTELMKL