Dear everyone:
I want to get a structure without strain,follow the maillist I have done
twice structual optimizations with cell variable in the second one (full
opt).
Here I've left MD.TargetPressure defualt(0.0GPa).But after the second
optimization is
completed,I've found the cell kept no
Original Message
Dear Siesta User,
I am trying to run parallel siesta using lam-mpi on 8 nodes.
I could compile in Obj directory,but on running the program for
example Fe of the package,i am getting this error.
outcell: Cell vector modules (Ang) : 2.485493 2.485493 2.485493
outcell: Cell
Dear:
I have met this kind of question before in VASP
it may induced by not enough core for calculation
but since your system seems small.
I think maybe it is the installation problems.
--
Best Regards
邱芳瑜 Chiu Fang Yu
國立成功大學 材料科學與工程學系碩一
MOBILE：0930287221(中華)
GMAIL：joyce79...@gmail.com
First try and reduce number of cores, one Fe atom with 8 cores is maybe a
bit too much...
2014-08-25 12:36 GMT+02:00 mudra@gmail.com:
Original Message
Dear Siesta User,
I am trying to run parallel siesta using lam-mpi on 8 nodes.
I could compile in Obj directory,but on running the
Thank you for the reply.I tried with less number of cores also. But the error is persistent. I am new to siesta. So have no idea if I need to give any parameters for parallel run in fdf file.Also if it is mistake of compilation, where I might be going wrong.
Have you tried running on only 2 cores?
But, yes, I have now checked your arch.make. You should rely on only one or
the other integer precision, lp64 or ilp64.
Change:
SCALAPACK_LIBS=/opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_scalapack_ilp64.a
to
1. no
2. this was only for check (MD.TargetPressure and MD.TargetStress from the
OUTPUT file in the first structual opt of STRAINED CELL)
left it default
what about check? the results may be close, not exactly the same.
Best wishes, Maxim
2014-08-25 13:28 GMT+04:00 邵德喜 dxshao...@gmail.com:
Dear:
I want to do a transiesta calculation.
I know I should use transiesta to calculate electrode
with SolutionMethod=Diagon first.
since my electrode model is a (111) direction Al, I have 3 layer(ABC
sequence) and 9 atoms for a plane.
should I set my electrode isolate in x-y direction or
