Dear Nick, I hope everything goes well with you. After making siesta.TBT.nc file using TBtrans, I tried to extract PDOS of the device region in my system (which defined atom 38 through 108) using SDATA command that mentioned in TBtrnas manual as following: *sdata auc70nafau.TBT_DN.nc <http://auc70nafau.TBT_DN.nc> --atom 38-109 --dos --ados Left --out dos.out* Then I got the following error: ----------------------------------------------------------- Traceback (most recent call last): File "/home/esi/anaconda3/bin/sdata", line 11, in <module> load_entry_point('sisl==0.9.4', 'console_scripts', 'sdata')() File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/utils/sdata.py", line 122, in sdata p.parse_args(argv, namespace=ns) File "/home/esi/anaconda3/lib/python3.6/argparse.py", line 1734, in parse_args args, argv = self.parse_known_args(args, namespace) File "/home/esi/anaconda3/lib/python3.6/argparse.py", line 1766, in parse_known_args namespace, args = self._parse_known_args(args, namespace) File "/home/esi/anaconda3/lib/python3.6/argparse.py", line 1972, in _parse_known_args start_index = consume_optional(start_index) File "/home/esi/anaconda3/lib/python3.6/argparse.py", line 1912, in consume_optional take_action(action, args, option_string) File "/home/esi/anaconda3/lib/python3.6/argparse.py", line 1840, in take_action action(self, namespace, argument_values, option_string) File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/utils/cmd.py", line 241, in run A(*Aargs, **Akwargs) File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/utils/cmd.py", line 208, in collect return func(self, *args, **kwargs) File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/io/tbtrans/tbt.py", line 2013, in assign_E return func(self, *args, **kwargs) File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/io/tbtrans/tbt.py", line 2243, in __call__ data = ns._tbt.DOS(kavg=ns._krng, orbital=ns._Orng, norm=ns._norm) File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/io/tbtrans/tbt.py", line 520, in DOS return self._DOS(self._value_E('DOS', kavg=kavg, E=E), File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/io/tbtrans/tbt.py", line 134, in _value_E return self._value_avg(name, tree, kavg) File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/io/tbtrans/tbt.py", line 97, in _value_avg v = self._variable(name, tree=tree) File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/io/sile.py", line 741, in _variable return self._variables(self, name, tree=tree) File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/io/sile.py", line 754, in _variables return n.variables[name] KeyError: 'DOS' -------------------------------------------------------------- I also tried to extract the PDOS as following: tbt=sisl.get_sile('auc70nafau.TBT_DN.nc*'*) tbt.ADOS(0, E=0.99500106) but unfortunately I got another error like below: ------------------------------------------------------ >>> tbt.ADOS(0, E=0.99500106) Traceback (most recent call last): File "<stdin>", line 1, in <module> File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/io/tbtrans/tbt.py", line 560, in ADOS return self._DOS(self._value_E('ADOS', elec, kavg=kavg, E=E), File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/io/tbtrans/tbt.py", line 139, in _value_E v = self._variable(name, tree=tree) File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/io/sile.py", line 741, in _variable return self._variables(self, name, tree=tree) File "/home/esi/anaconda3/lib/python3.6/site-packages/sisl/io/sile.py", line 763, in _variables return g.variables[name] KeyError: 'ADOS' -------------------------------------------------------------------- All the attributes in SISL are executable, for example, tbt.E, tbt.a_device, and so on, but I don't know how to define the options in corresponding methods (like kavg; you mentioned that it should be bool,int, or optional. when I put kavg=True I got an error). By the way, I am using sisl: 0.9.4 + 0. I will appreciate if you help me to solve this problem.
With my best regards, Esmaeil Farajpour Bonab.
