ABINIT Discussion Forums

lattice constant of 10.64 bohr.", while looking at the alas_str.out from /abinit-5.8.4/tests/tutorespfn/Tutorial-NLO/PART0-STRUC directory can reveal that ecut = 5 Ha gives acell = 7.5232751513E+00 Hello Igor, 10.64 is the cubic lattice constant, whereas acell is the linear length of the primi...

As posted to the mailing lists: 1) try running the rf abinit calculations with rfasr=1 (m) For some extreme pseudopotentials (with large breaking of the asr) this is crucial: correct asr both in abinit _and_ anaddb. 2) are you really using the _same_ pseudopotential as in the PRL? Otherwise, try eac...

The internally used value of so_psp is never echoed in the output file. Basically, one can not be sure from the output whether abinit has applied the SO correction or not, and using which formalism (HGH or HFN). This should be remedied, but as it will change a lot of reference files, I am posting he...

The idea sounds good but I don't think it can be used anywhere in the code. Some interfaces can be rewritten such that we pass objects instead of arrays or scalars (e.g mkffnl, nonlop in which we might pass Psps%). On the other hand. fixing the problem anywhere in the code will require huge changes...

Hello bazaareers, I am using ifort 11 on abinit 6 (same things happened with 5.9). If you activate bounds checking with -C _all_ of the tests fail, because a large number of arrays are passed without being allocated. What we do is: -------------------------------------------------------- real(dp), a...

I don't want to compile BLAS/LAPACK ever again! This is primitive, and we (well, sorry Yann, I mean you) should automate native linalg detection by default. I know, I know <grumble> with_linalg_libs="-L/cvos/shared/apps/gotoblas/penryn/64/1.26/ -lgoto -llapack" with_linalg_includes="&...

There are 2 standard ways to specify the kpoint grid, either with kptrlatt or with ngkpt (see http://www.abinit.org/documentation/input-variables ). These make a single uniform grid, centered on gamma, and which is either aligned with the reciprocal space lattice vectors ( ngkpt ) or more general ( ...

Test the forum we shall! I think most of the present variable names should be kept, modifying only those which are unclear or obscure (many of those are not widely used anyway). A list of these should be started (maybe Michel already has one?) The variables should be allocated to a single (sub^N)cla...

But, in a more pragmatic approach, I think I can go forward with extending the length of input variables... I think to 30 characters for reading, while for writing, there might be two cases : either the input variable name is "long" (between, let's say 16 and 30 characters), or it is shor...

Hi Joe, I would not be that succinct: input variables are the main interaction with users, and if they become even more obscure or one has to go through the doc to understand what aacd_stuff means we have only gained scripting efficiency. It's also easier to forget which aac_ to put in front, wherea...

scphon_ stuff is my fault - it can be shortened of course if necessary. As to the class structure it would be very nice (what is the stray dft subclass in method? it seems ambiguous with the others in some way...) - will these correspond to sub objects of dtset, which can be passed one at a time ins...