[DFTB-Plus-User] Setup Geometry Utility Calculation Error

[Debasish Sharma]

*Respected Folks,*
*I am a new user of DFTB+. While going through the recipes of DFTB+, I
couldn't carry out the calculations for the electron transport as mentioned
in the setup geometry utility. When I defined the number of PLs as 2 the
code wouldn't run and show a warning as:*
WARNING!
-> Artificially truncating the SK table, this is normally a bad idea!
 Maximum SK cutoff:   5.0000000000000000      (A)
 Contact           1 "s"
 PL size:          24
 Number of PLs:           2
 contact vector:   4.9400000000000004        0.0000000000000000
 0.0000000000000000      (A)
 tolerance:   9.3352463835798827E-005
 minimum distance 2nd neighbour PL:   1.4247099529728873      (A)
ERROR!
-> The size of the contact PL is shorter than SK cutoff
-> Check your input geometry or force SKTruncation
-> Alternatively, specify 1 PL and let the code adjust contact size
->
ERROR STOP

*But if I define the number of PLs as 1, it would automatically add more
number of PLs and the code stops for an error in the dftb_in.file with a
warning as:*

WARNING!
-> Artificially truncating the SK table, this is normally a bad idea!
 Maximum SK cutoff:   5.0000000000000000      (A)
 Contact           1 "s"
 PL size:          48
 contact vector:  -4.9400000000000004       -0.0000000000000000
-0.0000000000000000      (A)
 Adding           1 PL
 Contact           2 "d"
 PL size:          48
 contact vector:   4.9400000000000004        0.0000000000000000
 0.0000000000000000      (A)
 Adding      499999 PLs
WARNING!
-> More than 1 copy of the supplied PL will be added to this contact
 Partitioning device into PLs
 * Layer size:          95
 Done.

 Written processed geometry file 'processed.gen'
 Written input lines in 'transport.hsd'
WARNING!
-> The following 1 node(s) have been ignored by the parser:
(1)
Path: setup_in/Transport/Task/SetupGeometry/SlaterKosterFiles
Line: 20-24 (File: setup_in.hsd)

ERROR!
-> Code halting due to the presence of errors in dftb_in file.
Note: The following floating-point exceptions are signalling:
IEEE_INVALID_FLAG
ERROR STOP

*I am stuck with this problem. How can I solve it? A solution to this
problem would be of much help and sorry for such a long message.*

*With regards,*
*Debasish Sharma*
*Gauhati University*
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