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
