def spin_boltz(vrunfile="", spin=1, k_latt=1.0, write_json=True):
fname = vrunfile.replace("vasprun.xml", "boltz2data.json")
if not os.path.isfile(fname):
kp = vrunfile.replace("vasprun.xml", "KPOINTS")
v = Vasprun(vrunfile)
nelect = v.parameters["NELECT"]
bs = v.get_band_structure(kp, line_mode=False)
# doping=10.**np.arange(20,22)
temp_r = np.array([300, 400, 500, 600, 700, 800])
doping = np.array([0, 10**18, 10**19, 10**20, 10**21, 10**22])
loader = BandstructureLoader(bs,
v.structures[-1],
spin=spin,
nelect=nelect)
bztInterp = BztInterpolator(loader, lpfac=2, curvature=True)
bztTransp = BztTransportProperties(bztInterp,
doping=doping,
temp_r=temp_r)
xx = bztTransp.compute_properties_doping(doping=doping)
# 4 temps, 2 doping
Conductivity_doping = bztTransp.Conductivity_doping
Seebeck_doping = bztTransp.Seebeck_doping
Kappa_doping = bztTransp.Kappa_doping
Effective_mass_doping = bztTransp.Effective_mass_doping
Power_Factor_doping = bztTransp.Power_Factor_doping
mu_r_eV = bztTransp.mu_r_eV
info = {}
info["mu_r_eV"] = mu_r_eV
info["temp_r"] = temp_r
info["doping"] = doping
info["Conductivity_doping"] = Conductivity_doping
info["Seebeck_doping"] = Seebeck_doping
info["Kappa_doping"] = Kappa_doping
info["Effective_mass_doping"] = Effective_mass_doping
info["Power_Factor_doping"] = Power_Factor_doping
info["Conductivity_mu"] = bztTransp.Conductivity_mu
info["Seebeck_mu"] = bztTransp.Seebeck_mu
info["Kappa_mu"] = bztTransp.Kappa_mu
info["Power_Factor_mu"] = bztTransp.Power_Factor_mu
info["Effective_mass_mu"] = bztTransp.Effective_mass_mu
info[
"Hall_carrier_conc_trace_mu"] = bztTransp.Hall_carrier_conc_trace_mu
zt = []
temp_zt = []
for i, ii in enumerate(info["temp_r"]):
for j, k in zip(info["Power_Factor_mu"][i], info["Kappa_mu"][i]):
temp_zt.append(0.001 * j * ii / (k + k_latt))
zt.append(temp_zt)
temp_zt = []
zt = np.array(zt)
info["zt_mu"] = zt
if write_json == True:
f = open(fname, "w")
f.write(json.dumps(info, cls=MontyEncoder))
f.close()
return info
else:
print("File exists")
class BztTransportPropertiesTest(unittest.TestCase):
def setUp(self):
loader = VasprunLoader().from_file(vrunfile)
bztInterp = BztInterpolator(loader)
self.bztTransp = BztTransportProperties(bztInterp,temp_r = np.arange(300,600,100))
self.assertIsNotNone(self.bztTransp)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.resetwarnings()
def test_properties(self):
for p in [self.bztTransp.Conductivity_mu,self. bztTransp.Seebeck_mu,
self.bztTransp.Kappa_mu,self.bztTransp.Effective_mass_mu,
self.bztTransp.Power_Factor_mu]:
self.assertTupleEqual(p.shape,(3, 3670, 3, 3))
for p in [self.bztTransp.Carrier_conc_mu,self.bztTransp.Hall_carrier_conc_trace_mu]:
self.assertTupleEqual(p.shape,(3, 3670))
def test_compute_properties_doping(self):
self.bztTransp.compute_properties_doping(doping=10.**np.arange(16,23))
for p in [self.bztTransp.Conductivity_doping,self. bztTransp.Seebeck_doping,
self.bztTransp.Kappa_doping,self.bztTransp.Effective_mass_doping,
self.bztTransp.Power_Factor_doping]:
self.assertTupleEqual(p['n'].shape,(3, 7, 3, 3))
class BztTransportPropertiesTest(unittest.TestCase):
def setUp(self):
loader = VasprunLoader(vrun)
bztInterp = BztInterpolator(loader, lpfac=2)
self.bztTransp = BztTransportProperties(bztInterp, temp_r = np.arange(300,600,100))
self.assertIsNotNone(self.bztTransp)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.simplefilter("default")
def test_properties(self):
for p in [self.bztTransp.Conductivity_mu, self.bztTransp.Seebeck_mu,
self.bztTransp.Kappa_mu, self.bztTransp.Effective_mass_mu,
self.bztTransp.Power_Factor_mu]:
self.assertTupleEqual(p.shape, (3, 3670, 3, 3))
for p in [self.bztTransp.Carrier_conc_mu, self.bztTransp.Hall_carrier_conc_trace_mu]:
self.assertTupleEqual(p.shape, (3, 3670))
def test_compute_properties_doping(self):
self.bztTransp.compute_properties_doping(doping=10.**np.arange(20,22))
for p in [self.bztTransp.Conductivity_doping,self. bztTransp.Seebeck_doping,
self.bztTransp.Kappa_doping,self.bztTransp.Effective_mass_doping,
self.bztTransp.Power_Factor_doping]:
self.assertTupleEqual(p['n'].shape,(3, 2, 3, 3))
def setUp(self):
loader = VasprunLoader(vrun)
bztInterp = BztInterpolator(loader, lpfac=2)
self.bztTransp = BztTransportProperties(bztInterp,
temp_r=np.arange(
300, 600, 100))
self.assertIsNotNone(self.bztTransp)
warnings.simplefilter("ignore")
def nonspin_boltz(vrunfile="", k_latt=1.0, write_json=False):
fname = vrunfile.replace("vasprun.xml", "boltz2data.json")
if not os.path.isfile(fname):
vrun = Vasprun(vrunfile, parse_projected_eigen=True)
loader = VasprunLoader().from_file(vrunfile)
temp_r = np.array([300, 400, 500, 600, 700, 800])
doping = np.array([0, 10**18, 10**19, 10**20, 10**21, 10**22])
bztInterp = BztInterpolator(loader, lpfac=2)
bztTransp = BztTransportProperties(bztInterp,
temp_r=temp_r,
doping=doping)
xx = bztTransp.compute_properties_doping(doping=doping)
# 4 temps, 2 doping
Conductivity_doping = bztTransp.Conductivity_doping
Seebeck_doping = bztTransp.Seebeck_doping
Kappa_doping = bztTransp.Kappa_doping
Effective_mass_doping = bztTransp.Effective_mass_doping
Power_Factor_doping = bztTransp.Power_Factor_doping
mu_r_eV = bztTransp.mu_r_eV
info = {}
info["mu_r_eV"] = mu_r_eV
info["temp_r"] = temp_r
info["doping"] = doping
info["Conductivity_doping"] = Conductivity_doping
info["Seebeck_doping"] = Seebeck_doping
info["Kappa_doping"] = Kappa_doping
info["Effective_mass_doping"] = Effective_mass_doping
info["Power_Factor_doping"] = Power_Factor_doping
info["Conductivity_mu"] = bztTransp.Conductivity_mu
info["Seebeck_mu"] = bztTransp.Seebeck_mu
info["Kappa_mu"] = bztTransp.Kappa_mu
info["Power_Factor_mu"] = bztTransp.Power_Factor_mu
info["Effective_mass_mu"] = bztTransp.Effective_mass_mu
info[
"Hall_carrier_conc_trace_mu"] = bztTransp.Hall_carrier_conc_trace_mu
zt = []
temp_zt = []
for i, ii in enumerate(info["temp_r"]):
for j, k in zip(info["Power_Factor_mu"][i], info["Kappa_mu"][i]):
temp_zt.append(0.001 * j * ii / (k + k_latt))
zt.append(temp_zt)
temp_zt = []
zt = np.array(zt)
info["zt_mu"] = zt
if write_json == True:
f = open(fname, "w")
f.write(json.dumps(info, cls=MontyEncoder))
f.close()
return info
else:
print("File exists")
def make_effective_mass(vasprun, temp, concentrations, band_gap):
try:
from pymatgen.electronic_structure.boltztrap2 import VasprunBSLoader, \
BztInterpolator, BztTransportProperties
except BoltztrapError:
raise ImportError('Calculating effective mass requires BoltzTrap2')
vl = VasprunBSLoader(vasprun)
energy_range = band_gap / 2 + 2.0
bi = BztInterpolator(vl, energy_range=energy_range)
btp = BztTransportProperties(bi, temp_r=np.array([temp]))
btp.compute_properties_doping(concentrations)
return EffectiveMass(p=btp.Effective_mass_doping["p"].tolist()[0],
n=btp.Effective_mass_doping["n"].tolist()[0],
temperature=temp,
concentrations=concentrations)
def test_plot(self):
loader = VasprunBSLoader(vrun)
bztInterp = BztInterpolator(loader, lpfac=2)
bztTransp = BztTransportProperties(bztInterp, temp_r=np.arange(300, 600, 100))
self.bztPlotter = BztPlotter(bztTransp, bztInterp)
self.assertIsNotNone(self.bztPlotter)
fig = self.bztPlotter.plot_props("S", "mu", "temp", temps=[300, 500])
self.assertIsNotNone(fig)
fig = self.bztPlotter.plot_bands()
self.assertIsNotNone(fig)
fig = self.bztPlotter.plot_dos()
self.assertIsNotNone(fig)
def setUp(self):
loader = VasprunLoader().from_file(vrunfile)
bztInterp = BztInterpolator(loader)
bztTransp = BztTransportProperties(bztInterp,temp_r = np.arange(300,600,100))
self.bztPlotter = BztPlotter(bztTransp,bztInterp)
self.assertIsNotNone(self.bztPlotter)
def setUp(self):
loader = VasprunLoader(vrun)
bztInterp = BztInterpolator(loader, lpfac=2)
self.bztTransp = BztTransportProperties(bztInterp, temp_r = np.arange(300,600,100))
self.assertIsNotNone(self.bztTransp)
warnings.simplefilter("ignore")
def setUp(self):
loader = VasprunBSLoader(vrun)
bztInterp = BztInterpolator(loader, lpfac=2)
self.bztTransp = BztTransportProperties(bztInterp, temp_r=np.arange(300, 600, 100))
self.assertIsNotNone(self.bztTransp)
warnings.simplefilter("ignore")
self.bztTransp = BztTransportProperties(
bztInterp, doping=10.0 ** np.arange(20, 22), temp_r=np.arange(300, 600, 100)
)
self.assertIsNotNone(self.bztTransp)
self.assertEqual(self.bztTransp.contain_props_doping, True)
warnings.simplefilter("ignore")
bztInterp = BztInterpolator(loader, lpfac=2)
self.bztTransp = BztTransportProperties(
bztInterp,
temp_r=np.arange(300, 600, 100),
save_bztTranspProps=True,
fname=bzttransp_fn,
)
self.assertIsNotNone(self.bztTransp)
warnings.simplefilter("ignore")
bztInterp = BztInterpolator(loader, lpfac=2)
self.bztTransp = BztTransportProperties(bztInterp, load_bztTranspProps=True, fname=bzttransp_fn)
self.assertIsNotNone(self.bztTransp)
warnings.simplefilter("ignore")
loader_sp = VasprunBSLoader(vrun_sp)
bztInterp_sp = BztInterpolator(loader_sp, lpfac=2)
self.bztTransp_sp = BztTransportProperties(bztInterp_sp, temp_r=np.arange(300, 600, 100))
self.assertIsNotNone(self.bztTransp_sp)
warnings.simplefilter("ignore")
bztInterp_sp = BztInterpolator(loader_sp, lpfac=2)
self.bztTransp_sp = BztTransportProperties(
bztInterp_sp,
temp_r=np.arange(300, 600, 100),
save_bztTranspProps=True,
fname=bzttransp_fn,
)
self.assertIsNotNone(self.bztTransp_sp)
warnings.simplefilter("ignore")
bztInterp_sp = BztInterpolator(loader_sp, lpfac=2)
self.bztTransp_sp = BztTransportProperties(bztInterp_sp, load_bztTranspProps=True, fname=bzttransp_fn)
self.assertIsNotNone(self.bztTransp_sp)
warnings.simplefilter("ignore")
class BztTransportPropertiesTest(unittest.TestCase):
def setUp(self):
loader = VasprunBSLoader(vrun)
bztInterp = BztInterpolator(loader, lpfac=2)
self.bztTransp = BztTransportProperties(bztInterp, temp_r=np.arange(300, 600, 100))
self.assertIsNotNone(self.bztTransp)
warnings.simplefilter("ignore")
self.bztTransp = BztTransportProperties(
bztInterp, doping=10.0 ** np.arange(20, 22), temp_r=np.arange(300, 600, 100)
)
self.assertIsNotNone(self.bztTransp)
self.assertEqual(self.bztTransp.contain_props_doping, True)
warnings.simplefilter("ignore")
bztInterp = BztInterpolator(loader, lpfac=2)
self.bztTransp = BztTransportProperties(
bztInterp,
temp_r=np.arange(300, 600, 100),
save_bztTranspProps=True,
fname=bzttransp_fn,
)
self.assertIsNotNone(self.bztTransp)
warnings.simplefilter("ignore")
bztInterp = BztInterpolator(loader, lpfac=2)
self.bztTransp = BztTransportProperties(bztInterp, load_bztTranspProps=True, fname=bzttransp_fn)
self.assertIsNotNone(self.bztTransp)
warnings.simplefilter("ignore")
loader_sp = VasprunBSLoader(vrun_sp)
bztInterp_sp = BztInterpolator(loader_sp, lpfac=2)
self.bztTransp_sp = BztTransportProperties(bztInterp_sp, temp_r=np.arange(300, 600, 100))
self.assertIsNotNone(self.bztTransp_sp)
warnings.simplefilter("ignore")
bztInterp_sp = BztInterpolator(loader_sp, lpfac=2)
self.bztTransp_sp = BztTransportProperties(
bztInterp_sp,
temp_r=np.arange(300, 600, 100),
save_bztTranspProps=True,
fname=bzttransp_fn,
)
self.assertIsNotNone(self.bztTransp_sp)
warnings.simplefilter("ignore")
bztInterp_sp = BztInterpolator(loader_sp, lpfac=2)
self.bztTransp_sp = BztTransportProperties(bztInterp_sp, load_bztTranspProps=True, fname=bzttransp_fn)
self.assertIsNotNone(self.bztTransp_sp)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.simplefilter("default")
def test_properties(self):
for p in [
self.bztTransp.Conductivity_mu,
self.bztTransp.Seebeck_mu,
self.bztTransp.Kappa_mu,
self.bztTransp.Effective_mass_mu,
self.bztTransp.Power_Factor_mu,
]:
self.assertTupleEqual(p.shape, (3, 3686, 3, 3))
for p in [
self.bztTransp.Carrier_conc_mu,
self.bztTransp.Hall_carrier_conc_trace_mu,
]:
self.assertTupleEqual(p.shape, (3, 3686))
for p in [
self.bztTransp_sp.Conductivity_mu,
self.bztTransp_sp.Seebeck_mu,
self.bztTransp_sp.Kappa_mu,
self.bztTransp_sp.Effective_mass_mu,
self.bztTransp_sp.Power_Factor_mu,
]:
self.assertTupleEqual(p.shape, (3, 3252, 3, 3))
for p in [
self.bztTransp_sp.Carrier_conc_mu,
self.bztTransp_sp.Hall_carrier_conc_trace_mu,
]:
self.assertTupleEqual(p.shape, (3, 3252))
def test_compute_properties_doping(self):
self.bztTransp.compute_properties_doping(doping=10.0 ** np.arange(20, 22))
for p in [
self.bztTransp.Conductivity_doping,
self.bztTransp.Seebeck_doping,
self.bztTransp.Kappa_doping,
self.bztTransp.Effective_mass_doping,
self.bztTransp.Power_Factor_doping,
]:
self.assertTupleEqual(p["n"].shape, (3, 2, 3, 3))
self.assertEqual(self.bztTransp.contain_props_doping, True)
self.bztTransp_sp.compute_properties_doping(doping=10.0 ** np.arange(20, 22))
for p in [
self.bztTransp_sp.Conductivity_doping,
self.bztTransp_sp.Seebeck_doping,
self.bztTransp_sp.Kappa_doping,
self.bztTransp_sp.Effective_mass_doping,
self.bztTransp_sp.Power_Factor_doping,
]:
self.assertTupleEqual(p["n"].shape, (3, 2, 3, 3))
self.assertEqual(self.bztTransp_sp.contain_props_doping, True)