ABINIT Discussion Forums

Hello everyone, I changed the telastic_6.in into a paw case, but it can not run. the error in LOG file is the following: Subroutine Unknown:0:BUG Does not support idir>0 for that choice. Action : contact ABINIT group. Is there anybody have met this condition? yours localspin.

my question is that, at the first run of abinit + wannier, these blocks are needed. But there are saying, these blocks can be copied from the wannier90.nnkp file output after the initial abinit wannier run. it seems to be a paradox . These blocks are not necessary for the abinit + wannier run, just...

Hello everybody. recently i was learning the turorial aboout abinit+wannier90. Today i've read the wannier90 input tw90_4o_DS3_w90.win of the tutorial tw90_4. And i found these words: !everything below can be copied from the wannier90.nnkp file output ! after the initial abinit wannier run the follo...

Well, one kind of issue I've had with this output is the following: the directions of the 5 orbitals (the x, y, and z in d_x2-y2, d_z2 etc) are the cartesian axes of the cell. If you are thinking about the orbitals in a chemical way, you might be thinking of them as directed along bonds (for exampl...

But the transformation of a 5*5 matrix seems to be very complicated. Maybe it is more convenient to rotate axes into bond-centered directions at first in the input files?

Well, one kind of issue I've had with this output is the following: the directions of the 5 orbitals (the x, y, and z in d_x2-y2, d_z2 etc) are the cartesian axes of the cell. If you are thinking about the orbitals in a chemical way, you might be thinking of them as directed along bonds (for exampl...

Hello everyone! I am a rookie. Now i have a question about the density matrix used in the paw+u methods. About input variable "dmatpawu", "initial Density Matirx for PAW+U", the helpfiles says, "For the case l=2 (d states), the five columns corresponds respectively to (the n...