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Dear
Siesta/TranSiesta Users,
I
have performed transport calculations about CNT with some defects.
When
DOS and PDOS are calculated with Siesta, they produced perfect results.
Transmission
results also correspond well with band dispersion relation.
However,
in spin-polarized transmission calculation, when I try to see PDOS for some
specific
atoms in the device region with by specifying following command:
TS.TBT.PDOSFrom xx
TS.TBT.PDOSTo yy
The
values of PDOS remains same as TDOS,
whatever I change the range for device region, however we have intuition about
the PDOS of specific atoms in the device region based on PDOS from siesta
calculations.
Secondly,
for only gamma point transport calculations, the values of PDOS (with default
values
for all scattering region) results in *.UP.TRANS
and *.DOWN.TRANS is equal to TDOS and
also correspond to transmission, while the PDOS column in *.UP.AVTRANS and
*.DOWN.AVTRANS
is not equal to TDOS as well as so do not match the transmission results (I
also noticed this problem for the system with many k-points with spin-polarized
calculations).
I have gone through archive and found some discussion about PDOS calculation,
by Guangping Zhang and some other guys, however I could not obtain it properly.
Please,
help me that how can I obtain PDOS in transmission calculation, accurately. As
I may have misunderstood the PDOS generation procedure in transport
calculation.
I
have tried siesta-3.1 and 3.2 and previous release candidate.
M
Ejaz Khan
PhD
Candidate
Graduate
School of Nanoscience and Technology, KAIST
