slab dipole correction in one-electrode TranSIESTA calculation
I have a question regarding slab dipole correction: should it also be true for a one-electrode calculation using TranSiesta? However, I found in dhscf.F, line 466-469 (version 4.1-b1):
if ( ts_tidx < 1 ) then
&transport direction does not make sense!')
end if
These lines prevent setting a slab dipole correction for one-electrode transport calculation in my case. My system and coordinates are the following: start with a standard two-electrode molecular junction setup, delete one electrode (those atoms with the larger z-coordinates), but keeps the box unchanged so that there is vacuum on the molecule side. My coordinates starts with z=a/2 where a is the spacing between atomic layers in the electrode along z and the transport direction (assuming the original two-electrode setup) is along z. I actually don't know why I have ts_tidx < 1 in my case.
From my experience, I need the slab dipole correction set true in a one-electrode TranSiesta calculation in order to match the physically correct results (electrostatic potential and PDOS) from a standard Siesta calculation of the slab with dipole correction.
I know there is a post in the "bugs" session regarding slab dipole correction, but it does not discuss the transport case. In order not to confuse discussion there, I decide to ask this question here.
Thanks!
Question information
- Language:
- English Edit question
- Status:
- Answered
- For:
- Siesta Edit question
- Assignee:
- Nick Papior Edit question
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