Mike B

Dear ebero, I think the easiest way to omit this problem, is to run the example as it is and check the "QPOINTS.OUT" file. There should appear a list of used q-points, from which you can select one, which is closest to your chosen q-point vecql 0.15 0.15 0.0 Best regards, Mike

Dear Yilv, I would strongly recommend to first examine the ground state carefully before starting any time propagation of the system. If the system is ferromagnetically ordered, it should be sufficient to set a small bfieldc value. How ever, I would prefer to set some small local bfields within each muffin-tin, by specifying "atoms" appropriately. When you have problems to find a FM ground state you coould try to converge first within a fixed spin moment calculation to some reasonable chosen FM state...

Dear Zhiwei, I also did also some calculations for a non-magnetic material, including dft+u. I didn't had problems with the convergence, but rather that the DOS had some unexpected features compared to the results of other code (e.g. VASP), when I used spin unpolarized settings. Thats why, I did some test calculations for some (non-magnetic!) fcc Noble-metals (Cu, Ag, Rh, Pd, Au) and tested the influence of some Hubbard-U value in both double-counting schemes (AMF/FLL). As it turns out I get this...

Dear Zhiwei, maybe someone else has some better and more specific ideas how to tweak the performance of hybrid calculations, but my suggestion would be to start with careful convergence tests in task 0 (GGA) with respect to the usual parameters: ngridk (also consider to break symmetry by shifting the grid via vkloff), rgkmax and nempty. But I must say that I think, that its quite a challenge to calculate Hartree-Fock for a 30-atomic cell. Isn't it possible to start with smaller minimal model? You...

Dear Zhiwei, maybe someone else has some better and more specific ideas how to tweak the performance of hybrid calculations, but my suggestion would be to start with careful convergence tests in task 0 (GGA) with respect to the usual parameters: ngridk (also consider to break symmetry by shifting the grid via vkloff), rgkmax and nempty. Best, Mike

Dear Zhiwei, for hybrid xc-functionals you can use the libxc ([https://tddft.org/programs/libxc/functionals/]) library. For hybrid GGA, I would suggest to preconverge (task 0) with PBE functional using xctype 20 or also from libxc xctype 100 101 130 and afterwards (task 5) with e.g. xctype 100 0 406 Please notice that you have to set the exchange-id=0 and only using the correlation-part from libxc (e.g. 406). I hope this was helpful. Best regards, Mike

Dear Zhiwei, for hybrid xc-functionals you can use the libxc () library. For hybrid GGA, I would suggest to preconverge (task 0) with PBE functional using xctype 20 or also from libxc xctype 100 101 130 and afterwards (task 5) with e.g. xctype 100 0 406 Please notice that you have to set the exchange-id=0 and only using the correlation-part from libxc (e.g. 406). I hope this was helpful. Best regards, Mike

Dear all, I'm trying to calculate the dielectric tensor (tasks 1, 120, 121, 320) in RPA and tddft using for the exchange correlation kernel GGA - PBE (xctype and fxctype: 20) with additional U,J contributions (dft+u). I had the expectation this should lead to the adiabatic GGA . Unfortunatly, I get everytime the following error, whether I use GGA+U or only GGA. Error(genvfxc): fxctype not defined : 20 0 0 Is it simply not possible to use GGA? Do I have to use another kernel (ALDA, Bootstrap, etc.)...