The CASINO forum

The previous post compared incomparable wave-functions: the values with blips expanded to order 1.5 are:

118Ha (clean copper)

124 Ha (copper with 4 H2 molecules 6A away)

Have not finished optimising the Jastrow for the H2 adsorbed on Cu(111) slab but observed the following, which is annoying and wanted to know if it is usual or the sign of a deeper problem. The variance for the whole system is now 182 Ha (712 electrons). If I remove the H2 and do not reoptimise the ...

Dear Mike and Neil, Many thanks for the helpful information. Now (maybe particularly to Neil) I've been using varmin_linjas today on the real wave-function obtained by defining a single k-point at the gamma point. I'd hoped you could then use the results in the correlation.data file for the 2 2 1 gr...

BY the way:

1-H2 is parallel to the surface.

2-the varmin_linjas seems to only take real wavefunctions and mine is complex.

Best,

Philip

Dear Mike, Firstly, regarding the geometry, I copy co-ordinates below which I think show the atoms are numbered properly in the Jastrow of the above correlation.data file. The diatomic is H2. The Cell is an 'unfolded' 2 2 1 k-point grid, and I was warned to be careful about numbering in such a case ...

Have emailed the original Jastrow Mike and would appreciate your advice.

Best,

Philip

MDT Edit: I've attached the file Philip sent me to this post.

Am applying CASINO to a 750 electron chunk of Cu(111)): a diatomic is adsorbed and the bond stretched. Correlation varies from init geom to stretched geom. I optimised a Jastrow that is clearly not adequate, but the default option is much better for a small test system (CO). Now, I tried it as is fo...