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Baijianlu / AICON2

AICON2: A program for calculating transport properties quickly and accurately
GNU General Public License v3.0
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error:IndexError: list index out of range #17

Open yjhao11 opened 4 months ago

yjhao11 commented 4 months ago

when calculate the thermal conductivity, there are some errors.How to fix it. Thank you very much!

Traceback (most recent call last): File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/fireworks/core/rocket.py", line 261, in run m_action = t.run_task(my_spec) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/myfiretasks.py", line 430, in run_task Get_Electron("./", Temp, Doping, mode, ifSB) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/electron.py", line 38, in Get_Electron Compound.Get_values(filepath, Temp, dope, mode, ifSB=ifSB) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/electron.py", line 291, in Get_values self.CBM.Get_carridensity(filepath) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/band.py", line 100, in Get_carridensity self.Get_relaxtime(filepath) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/band.py", line 90, in Get_relaxtime self.RT.Get_Totaltime(filepath, ACO = True, OPT = True, IMP = True) #unit: second File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/relaxtime.py", line 362, in Get_Totaltime self.ACO.Get_Avgacotime(filepath) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/relaxtime.py", line 143, in Get_Avgacotime self.Get_relaxtimefun(filepath) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/relaxtime.py", line 135, in Get_relaxtimefun self.Get_elastconst(filepath + 'elastic/') File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/relaxtime.py", line 89, in Get_elastconst self.Elastic.Get_AvgLongEConst(filepath) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/elastic.py", line 49, in Get_AvgLongEConst self.Get_ElasConst(filepath) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/elastic.py", line 45, in Get_ElasConst outcar.read_elastic_tensor() File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/pymatgen/io/vasp/outputs.py", line 2501, in read_elastic_tensor et_table = self.read_table_pattern(header_pattern, row_pattern, footer_pattern, postprocess=float) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/pymatgen/io/vasp/outputs.py", line 2224, in read_table_pattern retained_data = tables[-1] if last_one_only or first_one_only else tables IndexError: list index out of range

Baijianlu commented 4 months ago

Hi,

Apparently you are not calculating the thermal conductivity and it is electronic transport properties calculation. The error is also clear, you elastic constant calculation seems have some problem. Please check the OUTCAR file of your elastic constant calculation to see if it contains the elastic constant tensor in this file.

From: yjhao11 @.***> Sent: 21 May 2024 03:57:45 To: Baijianlu/AICON2 Cc: Subscribed Subject: [Baijianlu/AICON2] error:IndexError: list index out of range (Issue #17)

when calculate the thermal conductivity, there are some errors.How to fix it. Thank you very much!

Traceback (most recent call last): File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/fireworks/core/rocket.py", line 261, in run m_action = t.run_task(my_spec) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/myfiretasks.py", line 430, in run_task Get_Electron("./", Temp, Doping, mode, ifSB) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/electron.py", line 38, in Get_Electron Compound.Get_values(filepath, Temp, dope, mode, ifSB=ifSB) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/electron.py", line 291, in Get_values self.CBM.Get_carridensity(filepath) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/band.py", line 100, in Get_carridensity self.Get_relaxtime(filepath) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/band.py", line 90, in Get_relaxtime self.RT.Get_Totaltime(filepath, ACO = True, OPT = True, IMP = True) #unit: second File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/relaxtime.py", line 362, in Get_Totaltime self.ACO.Get_Avgacotime(filepath) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/relaxtime.py", line 143, in Get_Avgacotime self.Get_relaxtimefun(filepath) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/relaxtime.py", line 135, in Get_relaxtimefun self.Get_elastconst(filepath + 'elastic/') File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/relaxtime.py", line 89, in Get_elastconst self.Elastic.Get_AvgLongEConst(filepath) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/elastic.py", line 49, in Get_AvgLongEConst self.Get_ElasConst(filepath) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/elastic.py", line 45, in Get_ElasConst outcar.read_elastic_tensor() File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/pymatgen/io/vasp/outputs.py", line 2501, in read_elastic_tensor et_table = self.read_table_pattern(header_pattern, row_pattern, footer_pattern, postprocess=float) File "/home/hyj/soft/atomate/atomate_env/lib/python3.10/site-packages/pymatgen/io/vasp/outputs.py", line 2224, in read_table_pattern retained_data = tables[-1] if last_one_only or first_one_only else tables IndexError: list index out of range

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yjhao11 commented 4 months ago

Thank you very much!