Dear Davide,
> Dear all > When I try to calculate the charge response using turbo_lanczos.x. I obtain > this error: > Error in routine lr_read_wfc (1): This type of the supercell is not > supported Actually this message comes from the routine "shift_d0psi" in TDDFPT/src, and not from the routine "lr_read_wfc". The name of the routine in the errore message is going to be fixed. > The system I am studying is a MOF with 120 atoms and 5 atom types: Y,C,N,O,H. What is MOF? (sorry for my ignorance) > The wavefunction is hybrid HSE and the cell parameters (optimised using > pbesol) are: > CELL_PARAMETERS (angstrom) > 13.942330435 -0.002163729 0.276449127 > -0.000947780 6.429695941 0.000316833 > -2.188037024 0.001050297 14.196933852 The cell is not orthorombic, this is why the routine "shift_d0psi" complains (because this routine was not generalized/tested for cells with lattice vectors which are not orthogonal to each other). Is your system a molecule? If yes, then you may try to solve your problem in two ways: 1. Easy way: shift your molecule to the center of the supercell and set lshift_d0psi=.false. 2. More complicated way: Generalize the routine "shift_d0psi" to deal with cells with non-orthogonal lattice vectors. > Can you help me in finding what is wrong? and more important is this problem > fixable? >Cheers >Davide Please provide your affiliation. Best regards, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher Swiss Federal Institute of Technology Lausanne (EPFL) Laboratory of Theory and Simulation of Materials (THEOS) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
