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

[Tiana Davide]

Dear Iurii

Thanks for answering

1) MOF is a metal organic framework, namely an hybrid crystalline material alternating inorganic node with organic ligand

2) as you can imagine no it is not a molecule. If the problem is due to the cell parameters being not orthorhombic I might consider to run on a cluster. 
On the other hand I am genuinely too busy for coding so just in case do you think comment that error and try to run the calculation could it be worthy?

3) Sure

Dr Davide Tiana
Scientist
Swiss Federal Institute of Technology Lausanne (EPFL)
Laboratory of Molecular Simulation (LSMO)
CH-1015 Lausanne, Switzerland
------------------------------

Message: 5
Date: Fri, 16 Dec 2016 17:11:02 +0000
From: Timrov Iurii <iurii.timrov at epfl.ch>
Subject: Re: [Pw_forum] problem with tddfpt: This type of the
        supercell is    not     supported
To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
Message-ID: <1481908309249.24560 at epfl.ch>
Content-Type: text/plain; charset="iso-8859-1"

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

------------------------------