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

[Timrov Iurii]

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


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