The CASINO forum

Has anybody ever installed CASINO on system that uses a Graphycal Processing Unit (GPU)?
QMC seems the right calculation for GPUs.

thank you

Thank you Neil. Following your suggestion I am trying to transfer jastrow parameters (u, chi, f) They seems less transferable than another set of parameters i am used to, the gaussian basis sets, but it is another story --------------- some question more: The longer step in my vmc optimization is &q...

Solved problems on small systems following your advices, i am trying now the optimization of medium size crystals like quartz or alpha alumina (10 atoms primitive 3d cells, 2x2x2 correlation supercell). Due to the small machine i use (48 processor), I have to take care about details, for getting som...

thank you Mike.

I'll try to do in

thank you Mike

how can i communicate to crysgen09 the supercell matrix?
have i an analogous of scell_matrix option also for crysgen09?

thanks again
mauro

presently Casino allows supercells of the type n 0 0 0 n 0 0 0 n I would like to run not diagonal supercells of the type for example 0 1 1 1 0 1 1 1 0 that could be useful when the primitive cell is very anisotropic. If reasonable it is easy to modify the code? Or may be there is already an option i...

thank you for the answer and sorry for my trivial errors.

i am not able to optimize the Jastrow factors of this simple LiI crystal. The opt process diverges. I have similar problems in other similar cases, while similar tests give reasonable results. Probably i do something wrong but i am not able to understand. All my cases gave reasonable results when i ...