Thanks Mariusz.
367 works but only decreasing the grid size to 250Ry. (I have 160 atoms
total and need more than 156G of memory at 300Ry, 250Ry works fine at 50G)
It is indeed a memory problem, so in fact 424 also works after this.
This is very surprising, since these trunk versions require huge
Hi Vinay,
You could optimize any parameter of your basis functions, at
least in principle. Have a look into ./Util/Optimizer folder.
Regards,
Roberto
On Tue, 20 Nov 2012, Vinay Hegde wrote:
Hi all,
If one specifies a PAO.Basis block explicitly, is there a reliable
method to obtain the
Try and search the mailing list. It has been covered several times.
Also try and search wikipedia etc. It is a "common problem". :)
Kind regards Nick
2012/11/20 liuyunlong0902
> Dear Nick,
> Sorry, I have no idea how to link against the lapack libraries,
> would you please explain in d
Dear Nick,
Sorry, I have no idea how to link against the lapack libraries, would
you please explain in detail? Thanks again.
Regards,
--
Liu
At 2012-11-20 15:20:45,"Nick Papior Andersen" wrote:
This is an error of linking, you need to link against the lapack libraries.
zgesv i
