The CASINO forum

There is a Gamess code available from Albert Defusco that converts the Gamess wavefunction direcly into casino format. That may make your like easier... As to the converter: If I remember correctly, one of the problems with the gamess converter was that it is based on the output format of a particul...

Hi! ad 1.) -3 " ( i think that this is a problem in here). - Obviously. Have a look what your original file says. If that is the only problem, you can also edit the -3 manually, but be careful whether the rest went well. ad 2.) If you have your slab lying orthogonally to z and the lenght of you...

Dear Nguyen, ad 1.) So what is your value for l_local? Open the file with the casino tabulatd (i.e. converted) PP and have a look. That may bring us closer to the problem. How did you convert it? If you have trouble converting: Have a look in the forum, there is an old post on exactly that issue som...

Hi Neil!
Ah, now this makes sense! I guess it is very bad luck to really run into this situation! Thanks for spotting the problem!
All the best,
Katharina

Hi Neil! Thank you for your fast reply, so I will restart the calcs. But your answer to a.) does not sound reasonable to me: Typically (and this is also what I see for the gamma-point calculation) the number of configs is highest durig the first stage of equilibration, then goes down and then oscill...

Dear all and dear casino developers in particular, I have nasty and big calculations running. The blip file is 50G. I have 64G RAM per node. My calculations started off fine (at least, I cannot see anything weird), but then all of them died with memory issues. The weird thing is that they all got th...

Hi! I think there are several errors in your input files: 1.) You need to specity no use of symmetry in the pwscf file. (in system add nosym = .true. noinv = .true. ) 2.) unless you are twist averaging (which will require a different input), I would center the grid at gamma. I haven't looked at the ...

When you are at it, could you also attach the input file for casino and possibly the pwscf output file (or at least the section where it outputs the k points)

Dear Nguyen_Oanh, concerning 1.), you are right: the smearing can have a considerable influence. Which code are you using to generate your wavefunction? Pwscf? For this and other reasons, I use a private version of the PW/src/pw2casino_write.f90 (see below -the fixes are for pwscf 3.1, which actuall...

If considering redoing the calculations with pseudo-potentials, you may want to consider reading our recent paper http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00160, but also this one by Nazarov, Shulenburger, Morales and Hood: http://link.aps.org/doi/10.1103/PhysRevB.93.094111 where the use of PP...