If you have specific questions regarding sisl, then please direct them to
this page:
https://github.com/zerothi/sisl
However, it probably means that you haven't calculated the DOS from the
green function.
2018-04-01 7:01 GMT+02:00 maryam jamaati <m.sjama...@gmail.com>:
> Dear siesta users,
>
> When we run the command sdata trans.TBT.nc—atom 181-197 —dos —out dos.dat
> in vrsion 4.1.b3 of tbttrans, we recieve below error:
>
> Traceback (most recent call last):
> File "/home/sf/.local/bin/sdata", line 11, in <module>
> sys.exit(sdata())
> File "/home/sf/.local/lib/python2.7/site-packages/sisl/utils/sdata.py",
> line 123, in sdata
> p.parse_args(argv, namespace=ns)
> File "/usr/lib/python2.7/argparse.py", line 1690, in parse_args
> args, argv = self.parse_known_args(args, namespace)
> File "/usr/lib/python2.7/argparse.py", line 1722, in parse_known_args
> namespace, args = self._parse_known_args(args, namespace)
> File "/usr/lib/python2.7/argparse.py", line 1928, in _parse_known_args
> start_index = consume_optional(start_index)
> File "/usr/lib/python2.7/argparse.py", line 1868, in consume_optional
> take_action(action, args, option_string)
> File "/usr/lib/python2.7/argparse.py", line 1796, in take_action
> action(self, namespace, argument_values, option_string)
> File "/home/sf/.local/lib/python2.7/site-packages/sisl/utils/cmd.py",
> line 217, in run
> A(*Aargs, **Akwargs)
> File "/home/sf/.local/lib/python2.7/site-packages/sisl/utils/cmd.py",
> line 184, in collect
> return func(self, *args, **kwargs)
> File "/home/sf/.local/lib/python2.7/site-packages/sisl/io/tbtrans/tbt.py",
> line 1578, in assign_E
> return func(self, *args, **kwargs)
> File "/home/sf/.local/lib/python2.7/site-packages/sisl/io/tbtrans/tbt.py",
> line 1810, in *call*
> data = ns._tbt.DOS(kavg=ns._krng, orbital=ns._Orng, norm=ns._norm)
> File "/home/sf/.local/lib/python2.7/site-packages/sisl/io/tbtrans/tbt.py",
> line 723, in DOS
> return self._DOS(self._value_E('DOS', kavg=kavg, E=E),
> File "/home/sf/.local/lib/python2.7/site-packages/sisl/io/tbtrans/tbt.py",
> line 149, in _value_E
> return self._value_avg(name, tree, kavg)
> File "/home/sf/.local/lib/python2.7/site-packages/sisl/io/tbtrans/tbt.py",
> line 112, in _value_avg
> v = self._variable(name, tree=tree)
> File "/home/sf/.local/lib/python2.7/site-packages/sisl/io/sile.py", line
> 753, in _variable
> return self._variables(self, name, tree=tree)
> File "/home/sf/.local/lib/python2.7/site-packages/sisl/io/sile.py", line
> 766, in _variables
> return n.variables[name]
> KeyError: 'DOS'
>
> We would be pleased if one could help us to solve the problem.
>
> Sincerely yours,
> maryam jamaati
>
--
Kind regards Nick
