ABINIT Discussion Forums

I don't know if there is a variable which will 'directly' give you the atom species decomposed DOS. Some of the 'elders' probably know better. I do it by using prtdos 3 to obtain the l decomposed DOS for each atom. Then I add all the l contribution for each atom and get what you asked for. Expect '...

In Tutorial on Many-Body calculations in parallel, for calculating the screening by using Hilbert transform method, it is said that the size of the matrix of sf_chi0q0 will decrease when increasing the number of processors by setting gwpara=2. Is this true? I mean I did change the number of processo...

Hi! You can do it yourself using Xmgrace, for example. You just plot the contribution as errors represented as symbol sizes. Best regards, Igor Thanks for your reply. In fact, I'm not concerning the plot of the fatbands, but how to get the contribution data of each atom for the NCPP. Best, Xiaoming

Hi all,

Is it possible to get the contributions to the energy bands from each atoms with norm-conserving pp? Just like the fatbands in PAW. From the manual, fatbands are not support by ncpp. However, is there another way to get the information?

Thanks

Xiaoming Wang
Postdoc
Rutgers

Can anyone give me some advice, please? I am stuck with this problem for weeks.

However, when I increased the ecut from 15 Ha to 30 Ha, the error didn't go away.

Hello, I am trying to do a PAW+GW calculation. Before the heavy GW part, I need prepare the ground state electron density and wavefunctions. So, first step I did a normal SCF calculation. The second step is a nscf calculation (iscf=-2) to get wavefunctions using the converged electron density from s...