Line16: BTOPdir = /usr/local/BLACS
Line 50: MPIdir=/usr/lib64/mpi/gcc/openmpi
Line 51: MPILIBdir = $(MPIdir)/lib/
Line 52 should be: MPIINCdir = $(MPIdir)/include (This is mistyped in
my previous Email)
Line 53: MPILIB=
Line 142 should be: TRANSCOMM = -DUseMpi2(For openmpi)
Line 198
Hi Hu,
I did the changers still it gives me the same problems ,
( cd SRC/MPI ; make )
make[1]: Entering directory `/usr/local/BLACS/SRC/MPI'
( cd INTERNAL ; make -f ../Makefile I_int "dlvl=/usr/local/BLACS" )
make[2]: Entering directory `/usr/local/BLACS/SRC/MPI/INTERNAL'
make[2]: *** No rule
Thanks for response.
How did you fix this problem?
Sometimes, I rerun the transiesta calculation without changing any parameters
in the input fdf file that previously stopped, and found the calculation can
complete normally. Certainly, it still cannot converge in 500 steps. I don’t
know what
Dear list,
I am running the most simple calculation to obtain the lattice constant for
Pt. I am using the LDA pseudo from ABINIT, my calculation is spin unpolarized
for the time being.
I am getting the error shown as the title of this e-mail. The basis is the
standard DZP. I looked into the
Oh and I also modified the NumPoints, NumCircle and all those imaginary-real
integral related parameters.
Hi,
Convergence with ZGNR is a bit of a tough issue in fact. I also struggle
with the 6-ZGNR myself. DZP basis and spin polarized system with small
bandgap and quite flat bands near the gap is a tough problem. I played with
DM mixing parameter and algorithm, played with temperature, played with ce
Hi
perhapse it depends to your computer.
namely in the middle of run it can not continue. then the program stops
without any error.
This happened for me.
On Sun, Jul 10, 2011 at 1:24 PM, Hu Qiu wrote:
> Dear all,
>
> ** **
>
> We constructed a graphene nanogap and tried to calcula
