Dear Transiesta Users, I am very new to run the transiesta code. I have successfully computed .TSHS file for the left electrode at the first step. Assuming that my right and left electrodes are equivalent, I then move on to run the scattering region file using .TSHS for left electrode as an input. However, I faced some fatal errors related to transiesta run. Errors are as follows:
************************ Begin: TS CHECKS AND WARNINGS
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Without loosing performance you can increase the equilibrium integration
precision.
You can add 5 more energy points in the equilibrium contours, for FREE!
This is 5 more energy points per chemical potential.
5(1=-1) 7(1=-1)
atom(cell-dir=neighbour-cell)
*** Device atomic coordinates are not inside unit-cell.
*** This is a requirement for bias calculations
as the Poisson equation cannot be correctly handled
due to inconsistencies with the grid and atomic coordinates
*** Will continue, but will die when running V /= 0 ***
Electrode: Left lies outside the unit-cell.
Please shift the entire structure using the following recipe:
If you already have AtomicCoordinatesFormat, add these
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesOrigin
1.6556 0.0009 0.0000
%endblock AtomicCoordinatesOrigin
************************ End: TS CHECKS AND WARNINGS
**************************
****************************************
TRANSIESTA REPORTED IMPORTANT WARNINGS
****************************************
******************************
TRANSIESTA REPORTED ERRORS
******************************
One or more errors have occured doing transiesta initialization, check the
output
Stopping Program from Node: 0
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 CREATE
FROM 0
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
I have tried to find the origin of such errors but failed every time.
Please suggest me with some solution for this problem. Any help in this
regard is highly appreciable.
I am also attaching my input and output file of scattering region for your
kind consideration.
Thanking you.
With regards,
Bibhas
scat1.fdf
Description: Binary data
scat1.out
Description: Binary data
