Hi all,
I was doing the transiesta and tbtrans calculation.
%block kgrid_Monkhorst_Pack
1 0 0 0.5
0 1 0 0.5
0 0 1 0.5
%endblock kgrid_Monkhorst_Pack
I used the k-points mentioned above. In transiesta, it was running properly
and got converged. When I am doing the tbtrans calculation with the same
k-points, I am getting the following line in the output:
Must specify k-points with Monkhorst_Pack
Stopping Program from Node: 0
and job gets killed
automatically.
Can anyone please help me that which k-points should I use or we should
change the k-points in transiesta calculation also.
--
Rupesh Kumar Tiwari
C/o: Prof. Gopalan Rajaraman
Junior Research Fellow (CSIR)
Department of Chemistry
IIT Bombay
Mumbai- 400076
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
