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k-point path #3

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k-point path #3

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5ae27b1
add vlines
Jul 10, 2024
e42eebb
fix k-path
Jul 10, 2024
efede52
add exception handling for seekpath version
Jul 11, 2024
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6 changes: 4 additions & 2 deletions band_comp.py
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Original file line number Diff line number Diff line change
Expand Up @@ -84,7 +84,6 @@ def main():
wannier_band_gnu = "pwscf_band.gnu"
pwscf_band = "./band/bands.out.gnu"


x, y = get_band_data(wannier_band)
x_qe, y_qe = get_band_data(pwscf_band)

Expand All @@ -102,7 +101,10 @@ def main():
plt.xlim([0, 1])
y_min = np.min(y-ef)
y_max = np.max(y-ef)
plt.ylim([y_min - 0.05*(y_max-y_min), y_max + 0.05*(y_max-y_min)])
py_min = y_min - 0.05*(y_max-y_min)
py_max = y_max + 0.05*(y_max-y_min)
plt.ylim([py_min, py_max])
plt.vlines(klabel[0], py_min, py_max, colors='black', linewidth=1.0, zorder=3)

plt.savefig("./band/band_compare.png", bbox_inches="tight")
plt.savefig("./band/band_compare.eps", bbox_inches="tight")
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44 changes: 32 additions & 12 deletions cif2qewan.py
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Original file line number Diff line number Diff line change
Expand Up @@ -208,48 +208,68 @@ def convert2band(self):
self.control_str = self.control_str.replace("'nscf'", "'bands'")
self.kpoints_str = "K_POINTS {crystal_b}\n"
self.kpoints_str += "{}\n".format(len(self.tick_labels) - self.tick_labels.count(""))
j = 0
for i in range(len(self.tick_labels)):
if(i != (len(self.tick_labels)-1) and self.tick_labels[i+1] == ""):
kstr = "{:15.10f} {:15.10f} {:15.10f} {} ! {}\n".format(self.tick_locs[i][0], self.tick_locs[i][1], self.tick_locs[i][2], 0, self.tick_labels[i])
self.kpoints_str += kstr
elif(self.tick_labels[i] != ""):
kstr = "{:15.10f} {:15.10f} {:15.10f} {} ! {}\n".format(self.tick_locs[i][0], self.tick_locs[i][1], self.tick_locs[i][2], 20, self.tick_labels[i])
if(self.tick_labels[i] != ""):
kstr = "{:15.10f} {:15.10f} {:15.10f} {:>4d} ! {}\n".format(self.tick_locs[i][0], self.tick_locs[i][1], self.tick_locs[i][2], self.band_nks[j], self.tick_labels[i])
self.kpoints_str += kstr
j += 1

def calc_bands_seekpath(self):
try:
import seekpath
if seekpath.__version__ < '2.1.0':
raise ImportError

except ImportError:
print("Failed to import seek path. Simple kpath is used instead.")
print("Failed to import seekpath (>= 2.1.0). Simple kpath is used instead.")
self.tick_labels = ["R", "G", "X", "M", "G"]
self.tick_locs = [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0], [0.5, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0]]
self.band_nks = np.full(len(self.tick_labels), 20)
return

cell = np.array([self.a1, self.a2, self.a3])
pos = self.atom_pos_list
z = [Element(s).Z for s in self.atom_list]
kpath = seekpath.getpaths.get_explicit_k_path([cell, pos, z])

new_b = kpath["reciprocal_primitive_lattice"]
m = np.matmul(new_b,cell.T) / (2 * np.pi)
self.kpoints_rel = [ np.matmul(k, m) for k in kpath["explicit_kpoints_rel"] ]
#kpath = seekpath.getpaths.get_explicit_k_path([cell, pos, z])
kpath = seekpath.getpaths.get_explicit_k_path_orig_cell([cell, pos, z])

#new_b = kpath["reciprocal_primitive_lattice"]
#m = np.matmul(new_b,cell.T) / (2 * np.pi)
#self.kpoints_rel = [ np.matmul(k, m) for k in kpath["explicit_kpoints_rel"] ]
self.kpoints_rel = kpath["explicit_kpoints_rel"]
kpoints_labels = kpath["explicit_kpoints_labels"]

hsp_indices = []
discon_hsps = []
self.tick_locs = []
self.tick_labels = []

for i, label in enumerate(kpoints_labels):
if(label == ""): continue
label = label.replace("GAMMA","G")
label = label.replace("SIGMA","S")
if(i != 0 and kpoints_labels[i-1] != ""):
self.tick_labels.extend(["", label])
self.tick_locs.extend([np.array([0.0, 0.0, 0.0]), self.kpoints_rel[i]])
discon_hsps.append(i)
else:
self.tick_labels.append(label)
self.tick_locs.append(self.kpoints_rel[i])
hsp_indices.append(i)

kdistances = []
kpoints_abs = kpath["explicit_kpoints_abs"]
for i in range(len(hsp_indices)-1):
s = hsp_indices[i]
e = hsp_indices[i+1]
if e in discon_hsps:
kdistances.append(0)
else:
kdistances.append(np.linalg.norm(kpoints_abs[e] - kpoints_abs[s]))
kdistances = np.array(kdistances)
min_distance = np.min(kdistances[np.nonzero(kdistances)])
band_nks = [int(10 * d / min_distance) for d in kdistances]
self.band_nks = np.append(band_nks, 10)

def write_pwscf_in(self, pwscf_in):
with open(pwscf_in, "w") as fp:
Expand Down