Dear all.
After solving my previous input reading error, now I'm trying to use
transiesta code. For electrode and scattering region, transiesta code
ran successfully.
After obtaining all TSHS files for electrod and scattering region, I
ran tbtrans code...but it did not work.
As the manual says, "the number or nodes should not bigger than the
number of k-points".
For transiesta calculation in the scattering region, I used two
kpoints, which are subsequently written in .KP file.
%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 2 0.0
%endblock kgrid_Monkhorst_Pack
(In scat.fast.KP file)
2
1 0.000000 0.000000 0.000000 0.500000
2 0.000000 0.000000 0.097464 0.500000
I ran in 2 nodes, and single node, either of them is not working. And
always code stops at kgrid_Monkhorst_Pack block.
This is the error message :
<<<<Error>>
Transport : ERROR : nc <=0
ERROR STOP from Node: 0
[0] [MPI Abort by user] Aborting Program!
Abort signaled by rank 0: MPI Abort by user Aborting program !
Exit code -3 signaled from c45-202
Killing remote processes...DONE
<<End of output file>>
contour: 0.13809 0.00000 0.002969616 0.000000000 97
contour: 0.14106 0.00000 0.002969616 0.000000000 98
contour: 0.14403 0.00000 0.002969616 0.000000000 99
contour: 0.14700 0.00000 0.002969616 0.000000000 100
unit cell:
45.3534 0.0000 0.0000
0.0000 13.2281 0.0000
0.0000 0.0000 16.1168
unit cell:
45.3534 0.0000 0.0000
0.0000 13.2281 0.0000
0.0000 0.0000 16.1168
Transport : ERROR : nc = 0 !!
Transport : ERROR : nc <=0
ERROR STOP from Node: 0
I will appreciate any advice, in advance.
Kyoung Kweon
***Also, following is compilation condition.
(Intel 10.1 & fortran compiler is mpif90)
SIESTA_ARCH=x86_64-unknown-linux-gnu--Intel
FFLAGS= -O2 -xT
FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE=.
