by bmatt » Tue Mar 24, 2015 2:31 pm
Hello again users,
I understand the theory behind hybrids and especially HSE06 which mixes short range HF exchange on top of the PBE functional for all ranges.
My problem exists with:
1. even though in the sample test files t41 and t42 in the libxc tests, the value for using the HSE06 functional is 105 or 125 and is also stated again for the variable gwcalctyp on the input variable site which tells the code that perturbative exchange is going to be used (after a KSS file has been created)
Even though this is so, in the log file, when it displays the functional type used, it states PBE0 and when I change the gwcalctyp value to 205 or 225 it then says HSE06...which one is the correct answer?
2. when running abinit-7.6.2 and abinit-7.10.2, using hybrids in the scf procedure with ixc = -428, the correct functional is displayed (HSE06), but it is pretty unstable and highly depends on the value of nband and ecut.
I can get the calculation to work in serial with some tuning of the variables but in parallel the code crashes right after it reads the pseudo potentials and displays the distribution of plane waves over nbands and k points
This problem also occurs for the perturbative method from part 1 above.
Is there some memory issues with running in parallel or do you have to designate certain distributions for parallelization?
I have exhausted all my knowledge of memory optimization in abinit, and any help would be appreciated to be able to run hybrid calculations (scf or perturb) in parallel.