-
Notifications
You must be signed in to change notification settings - Fork 0
/
poscar.py
30 lines (28 loc) · 1.12 KB
/
poscar.py
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
#Tightbinding Library
import src as typy
file_path = f"./bulk/" #Location of data files
poscar = "CONTCAR" #name of poscar file
hr = "wannier90_hr.dat"#name of wannier90 hr file
ef = 4.1376 #fermi energy
n_points = 10 #number of q points
k_mesh = [8,8,8] #k mesh size
symmetry_points = [[0.0,0.0,0.0],[0,0.5,0.0],[1/3,1/3,0.0],[0,0,0]] #symmetry point coordinates
labels=['Γ','M','K','Γ'] # symmetry point labels
#Create tightbinding model
model = typy.model(path=file_path,poscar=poscar,hr=hr,ef=ef)
print('Data loaded')
try:
sym,path = typy.path_create(n_points,symmetry_points)
except:
raise 'check path'
print('Looking for bands in Fermi window')
mesh = typy.mesh_cartesian(k_mesh)
mesh_energy = model.calculate_energy(mesh)
suscep_bands = typy.fermi_bands(mesh_energy)
print(f"Bands to include in susceptibility calculations {suscep_bands}")
suscep = model.suscep_path(path,mesh,suscep_bands)
print('Suscepbility calculation has finished')
typy.plot_susceptibility(suscep,sym,labels,save=True)
print('Suscepbility calculation has plotted')
typy.write_susceptibility(path,sym,suscep)
print('Suscepbility calculation has written')