[Pw_forum] problem with tddfpt: This type of the supercell is not supported

Timrov Iurii iurii.timrov at epfl.ch
Fri Dec 16 18:11:02 CET 2016

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?



Please provide your affiliation.

Best regards,


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

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