Transport properties plot
[1]:
pip install CRYSTALClear
Requirement already satisfied: CRYSTALClear in /opt/hostedtoolcache/Python/3.9.21/x64/lib/python3.9/site-packages (0.2.6)
Requirement already satisfied: pymatgen in /opt/hostedtoolcache/Python/3.9.21/x64/lib/python3.9/site-packages (from CRYSTALClear) (2024.8.9)
Requirement already satisfied: mendeleev in /opt/hostedtoolcache/Python/3.9.21/x64/lib/python3.9/site-packages (from CRYSTALClear) (1.0.0)
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Note: you may need to restart the kernel to use updated packages.
[2]:
pip install ipykernel
Requirement already satisfied: ipykernel in /opt/hostedtoolcache/Python/3.9.21/x64/lib/python3.9/site-packages (6.29.5)
Requirement already satisfied: comm>=0.1.1 in /opt/hostedtoolcache/Python/3.9.21/x64/lib/python3.9/site-packages (from ipykernel) (0.2.2)
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Requirement already satisfied: jupyter-client>=6.1.12 in /opt/hostedtoolcache/Python/3.9.21/x64/lib/python3.9/site-packages (from ipykernel) (8.6.3)
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Note: you may need to restart the kernel to use updated packages.
[3]:
from CRYSTALClear.crystal_io import Properties_output
from CRYSTALClear import plot as CCplt
Read a seebeck files
[4]:
seebeck = Properties_output().read_cry_seebeck('transport_zrnisn_SEEBECK.DAT')
[5]:
seebeck1 = Properties_output().read_cry_seebeck('transport_zrnisn_antisito_SEEBECK.DAT')
Plot seebeck versus the chemical potential
[6]:
CCplt.plot_cry_seebeck_potential(seebeck)
---------------------------------------------------------------------------
StdinNotImplementedError Traceback (most recent call last)
Cell In[6], line 1
----> 1 CCplt.plot_cry_seebeck_potential(seebeck)
File ~/work/CRYSTALClear/CRYSTALClear/CRYSTALClear/plot.py:1301, in plot_cry_seebeck_potential(seebeck_obj)
1298 import matplotlib.pyplot as plt
1299 import numpy as np
-> 1301 case = input(
1302 'Please, choose the direction you want to plot. \nYou can choose among S_xx, S_xy, S_xz, S_yx, S_yy, S_yz, S_yz, S_zx, S_zy, S_zz\n')
1304 case = case.lower().replace('_', '')
1306 if case.isalpha() == True:
File /opt/hostedtoolcache/Python/3.9.21/x64/lib/python3.9/site-packages/ipykernel/kernelbase.py:1281, in Kernel.raw_input(self, prompt)
1279 if not self._allow_stdin:
1280 msg = "raw_input was called, but this frontend does not support input requests."
-> 1281 raise StdinNotImplementedError(msg)
1282 return self._input_request(
1283 str(prompt),
1284 self._parent_ident["shell"],
1285 self.get_parent("shell"),
1286 password=False,
1287 )
StdinNotImplementedError: raw_input was called, but this frontend does not support input requests.
Plot seebeck versus the charge carrier concentration
[7]:
CCplt.plot_cry_seebeck_carrier(seebeck)
---------------------------------------------------------------------------
StdinNotImplementedError Traceback (most recent call last)
Cell In[7], line 1
----> 1 CCplt.plot_cry_seebeck_carrier(seebeck)
File ~/work/CRYSTALClear/CRYSTALClear/CRYSTALClear/plot.py:1438, in plot_cry_seebeck_carrier(seebeck_obj)
1435 import matplotlib.pyplot as plt
1436 import numpy as np
-> 1438 case = input(
1439 'Please, choose the direction you want to plot. \nYou can choose among S_xx, S_xy, S_xz, S_yx, S_yy, S_yz, S_yz, S_zx, S_zy, S_zz\n')
1441 case = case.lower().replace('_', '')
1443 if case.isalpha() == True:
File /opt/hostedtoolcache/Python/3.9.21/x64/lib/python3.9/site-packages/ipykernel/kernelbase.py:1281, in Kernel.raw_input(self, prompt)
1279 if not self._allow_stdin:
1280 msg = "raw_input was called, but this frontend does not support input requests."
-> 1281 raise StdinNotImplementedError(msg)
1282 return self._input_request(
1283 str(prompt),
1284 self._parent_ident["shell"],
1285 self.get_parent("shell"),
1286 password=False,
1287 )
StdinNotImplementedError: raw_input was called, but this frontend does not support input requests.
Read a sigma files
[8]:
sigma = Properties_output().read_cry_sigma('transport_zrnisn_SIGMA.DAT')
[9]:
sigma1 = Properties_output().read_cry_sigma('transport_zrnisn_antisito_SIGMA.DAT')
Plot sigma versus the chemical potential
[10]:
CCplt.plot_cry_sigma_potential(sigma)
---------------------------------------------------------------------------
StdinNotImplementedError Traceback (most recent call last)
Cell In[10], line 1
----> 1 CCplt.plot_cry_sigma_potential(sigma)
File ~/work/CRYSTALClear/CRYSTALClear/CRYSTALClear/plot.py:1706, in plot_cry_sigma_potential(sigma_obj)
1703 import matplotlib.pyplot as plt
1704 import numpy as np
-> 1706 case = input(
1707 'Please, choose the direction you want to plot. \nYou can choose among S_xx, S_xy, S_xz, S_yy, S_yz, S_zz\n')
1709 case = case.lower().replace('_', '')
1711 if case.isalpha() == True:
File /opt/hostedtoolcache/Python/3.9.21/x64/lib/python3.9/site-packages/ipykernel/kernelbase.py:1281, in Kernel.raw_input(self, prompt)
1279 if not self._allow_stdin:
1280 msg = "raw_input was called, but this frontend does not support input requests."
-> 1281 raise StdinNotImplementedError(msg)
1282 return self._input_request(
1283 str(prompt),
1284 self._parent_ident["shell"],
1285 self.get_parent("shell"),
1286 password=False,
1287 )
StdinNotImplementedError: raw_input was called, but this frontend does not support input requests.
Plot multiseebeck
[11]:
CCplt.plot_cry_multiseebeck(seebeck, seebeck1)
---------------------------------------------------------------------------
StdinNotImplementedError Traceback (most recent call last)
Cell In[11], line 1
----> 1 CCplt.plot_cry_multiseebeck(seebeck, seebeck1)
File ~/work/CRYSTALClear/CRYSTALClear/CRYSTALClear/plot.py:1574, in plot_cry_multiseebeck(*seebeck)
1571 import matplotlib.pyplot as plt
1572 import numpy as np
-> 1574 k = int(input(
1575 'Insert the index of temperature you want to plot \n(i.e. if your temperature are [T1, T2, T3] indexes are [0, 1, 2])'))
1576 minpot = float(
1577 input('Insert the lower value of chemical potential you want to plot in eV'))
1578 maxpot = float(
1579 input('Inser the higher value of chemical potential you want to plot in eV'))
File /opt/hostedtoolcache/Python/3.9.21/x64/lib/python3.9/site-packages/ipykernel/kernelbase.py:1281, in Kernel.raw_input(self, prompt)
1279 if not self._allow_stdin:
1280 msg = "raw_input was called, but this frontend does not support input requests."
-> 1281 raise StdinNotImplementedError(msg)
1282 return self._input_request(
1283 str(prompt),
1284 self._parent_ident["shell"],
1285 self.get_parent("shell"),
1286 password=False,
1287 )
StdinNotImplementedError: raw_input was called, but this frontend does not support input requests.
Plot multisigma
[12]:
CCplt.plot_cry_multisigma(sigma, sigma1)
---------------------------------------------------------------------------
StdinNotImplementedError Traceback (most recent call last)
Cell In[12], line 1
----> 1 CCplt.plot_cry_multisigma(sigma, sigma1)
File ~/work/CRYSTALClear/CRYSTALClear/CRYSTALClear/plot.py:1962, in plot_cry_multisigma(*sigma)
1959 import matplotlib.pyplot as plt
1960 import numpy as np
-> 1962 k = int(input(
1963 'Insert the index of temperature you want to plot \n(i.e. if your temperature are [T1, T2, T3] indexes are [0, 1, 2])'))
1964 minpot = float(
1965 input('Insert the lower value of chemical potential you want to plot in eV'))
1966 maxpot = float(
1967 input('Inser the higher value of chemical potential you want to plot in eV'))
File /opt/hostedtoolcache/Python/3.9.21/x64/lib/python3.9/site-packages/ipykernel/kernelbase.py:1281, in Kernel.raw_input(self, prompt)
1279 if not self._allow_stdin:
1280 msg = "raw_input was called, but this frontend does not support input requests."
-> 1281 raise StdinNotImplementedError(msg)
1282 return self._input_request(
1283 str(prompt),
1284 self._parent_ident["shell"],
1285 self.get_parent("shell"),
1286 password=False,
1287 )
StdinNotImplementedError: raw_input was called, but this frontend does not support input requests.
Plot powerfactor
[13]:
CCplt.plot_cry_powerfactor_potential(seebeck, sigma)
---------------------------------------------------------------------------
StdinNotImplementedError Traceback (most recent call last)
Cell In[13], line 1
----> 1 CCplt.plot_cry_powerfactor_potential(seebeck, sigma)
File ~/work/CRYSTALClear/CRYSTALClear/CRYSTALClear/plot.py:2087, in plot_cry_powerfactor_potential(seebeck_obj, sigma_obj)
2084 import matplotlib.pyplot as plt
2085 import numpy as np
-> 2087 case = input(
2088 'Please, choose the direction you want to plot. \nYou can choose among PF_xx, PF_xy, PF_xz, PF_yx, PF_yy, PF_yz, PF_yz, PF_zx, PF_zy, PF_zz\n')
2090 case = case.lower().replace('_', '')
2092 if case.isalpha() == True:
File /opt/hostedtoolcache/Python/3.9.21/x64/lib/python3.9/site-packages/ipykernel/kernelbase.py:1281, in Kernel.raw_input(self, prompt)
1279 if not self._allow_stdin:
1280 msg = "raw_input was called, but this frontend does not support input requests."
-> 1281 raise StdinNotImplementedError(msg)
1282 return self._input_request(
1283 str(prompt),
1284 self._parent_ident["shell"],
1285 self.get_parent("shell"),
1286 password=False,
1287 )
StdinNotImplementedError: raw_input was called, but this frontend does not support input requests.
Plot ZT
[14]:
CCplt.plot_cry_zt(seebeck, sigma)
---------------------------------------------------------------------------
StdinNotImplementedError Traceback (most recent call last)
Cell In[14], line 1
----> 1 CCplt.plot_cry_zt(seebeck, sigma)
File ~/work/CRYSTALClear/CRYSTALClear/CRYSTALClear/plot.py:2510, in plot_cry_zt(seebeck_obj, sigma_obj)
2507 import matplotlib.pyplot as plt
2508 import numpy as np
-> 2510 ktot = float(input(
2511 'Please insert the value of ktot in W-1K-1m-1'))
2512 case = input(
2513 'Please, choose the direction you want to plot. \nYou can choose among ZT_xx, ZT_xy, ZT_xz, ZT_yx, ZT_yy, ZT_yz, ZT_yz, ZT_zx, ZT_zy, ZT_zz\n')
2515 case = case.lower().replace('_', '')
File /opt/hostedtoolcache/Python/3.9.21/x64/lib/python3.9/site-packages/ipykernel/kernelbase.py:1281, in Kernel.raw_input(self, prompt)
1279 if not self._allow_stdin:
1280 msg = "raw_input was called, but this frontend does not support input requests."
-> 1281 raise StdinNotImplementedError(msg)
1282 return self._input_request(
1283 str(prompt),
1284 self._parent_ident["shell"],
1285 self.get_parent("shell"),
1286 password=False,
1287 )
StdinNotImplementedError: raw_input was called, but this frontend does not support input requests.