hi,
did you optimise the atomic positions.
with 468 atoms even small errors in the positions could give you such errors.
s.auluck
Dear Siesta Users,
I tried to obtain optical spectra for the crystal with 468 atoms in the
unit cell, but the corresponding job was aborted with the
Dear Siesta Users,
I tried to obtain optical spectra for the crystal with 468 atoms in the
unit cell, but the corresponding job was aborted with the communication
Error in Cholesky factorisation in cdiag in the end of output file.
Please, advise me how I could solve the problem. Thanks in
First I compiled it with mkl and I got a lot of NAN in the output files. Then I
changed to acml, and everything is fine.
Cherry
--- Sergey Lisenkov [EMAIL PROTECTED] wrote:
Use acml library (you can download it from AMD website) instead of mkl. I
found
mkl library doesn't work at all for
Use acml library (you can download it from AMD website) instead of mkl. I found
mkl library doesn't work at all for SIESTA 2.00.
GOOD LUCK,
Cherry
--- bipul rakshit [EMAIL PROTECTED] wrote:
hello siesta,
I am doing calculation on beta Sn...
but i get the
Error in Cholesky factorisation in
Dear All,
As I was trying to carry out the test run in the parallel mode
for BaTiO3 as given in the Test file of SIESTA, I encounter the
following errors:
.
* Maximum dynamic memory allocated =29 MB
Error in Cholesky factorisation in cdiag
Stopping Program from Node:0
Error in
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