Hello Savy,
I guess you missed an %endblock AtomicCoordinatesAndAtomicSpecies
Best,
Yuefei
Quoting Savy B :
Dear Siesta users,
While computing the scattering region I am getting following error:
ERROR
FDF module: fdf_bline: block_fdf structure not initialized
File: fdf.F90
Line:
Wei,
The normal vector in this case is just (1.0, 0.5, 0.2). There is
nothing to do with the line "1.0 1.0 1.0 Ang".
If you still don't understand, the starting point of your vector is
(0, 0, 0), and the end point of the vector is (1.0, 0.5, 0.2). So no
unit is needed.
Quoting 肖威
is changing the localization of
the basis functions. Is there an a priori way to determine this
parameter, beside comparing the results with other sources
(experiments, other codes etc.)?
Thank you very much!
Best,
Yuefei
Quoting yh46 :
Hello Dear Prof. Garcia,
Thank you very much!
Actually
Hello Srest,
I think ADOS measures how much the DOS of a certain electrode is
spilled onto a certain set of orbitals. So it is related to the DOS of
the electrode, and how strong the orbitals are coupleed to the
electrode. If the scattering region is not connected in the same way
to the
Dear SIESTA developers and users,
I am trying to compile SIESTA-4.1b4 with flook library. I am using
intel compiler and I have executed the install_flook.bash script to
install flook. This is the error message I get:
==> Incorporating information about present compilation (compiler and
