Hi all
Could someone share pseudopotentials (LDA flavor) for Bi(Bismuth) and Fe.
Thanks
Swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
Dear siesta users,
Maybe a bit stupid question, but how to obtain Systemlabel.XV file
needed by grid2cube utility?
I set LongOutput, WriteCoorInitial and WriteCoorStep options to true
but after calculation was finished, there was no XV file in the
working directory. After searching through
Dear Vasilii,
Thanks for your message.
Unfortunately nothing is working in my case.
Indeed, it would be nice if the developers have a look at this.
All the best,
Mariusz.
--
Dr Mariusz Krawiec
Institute of Physics
Try removing -Bstatic flag, it causes such errors on many compilers
On 02/06/07, Cherry Y. Yates [EMAIL PROTECTED] wrote:
DEAR Developer,
Do you have any suggestions for compiling a parallel version of SIESTA using
LAM-MPI? I always got the following error messages:
rdiag.o(.text+0x2a77): In
That's strange, since as far as I could figure out, Cholesky factorization
in cdiag.o seems to be called only in parallel diagonalizations - it's
related to the decomposition of matrices over processors. You can trace the
error from cdiag to a ScaLAPACK routine, can't recall its name, and take a
Hi there,
Has anybody solved the problem of Cholesky factorisation in parallel
siesta ?
I got the same error on IA-64 when using Diag.ParallelOverK.
When I run it on a single processor (even with mpirun command) everything
works fine.
All the best,
Mariusz.
Dear Siesta users,
I compiled the parallel version of siesta code sucessfully, but it
seems that it can't run normally with GGA method.
For the pseudopotential was generated by means of GGA-PBE method, I
defined XC.functional GGA and XC.authors PBE in the .fdf file.
But it can't work
DEAR Developer,
Do you have any suggestions for compiling a parallel version of SIESTA using
LAM-MPI? I always got the following error messages:
rdiag.o(.text+0x2a77): In function `rdiag_':
: undefined reference to `blacs_gridinit__'
libscalapack.a(descinit.o)(.text+0x54): In function
8 matches
Mail list logo