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

[Giuseppe Mattioli]

Dear Davide
I'm working on a large MOF too. There are 8 "molecular" units in my  
cristallographic unit cell, 180 atoms for each molecule, so *no way*  
to simulate the whole crystal cell. But learning from quantum chemists  
(;-)) I've embedded a single unit in a cubic cell and I've used the  
ENVIRON plugin to surround the molecule with an implicit dielectric  
medium (generally epsilon=4~8 yield a reasonable "organic"  
environment). I've calculated accurate interatomic distances by using  
pslibrary PAW PPs and the XDM dispersion contribution. ENVIRON is also  
compatible with tddfpt, so you should be able to calculate absorption  
spectra with the correct "solvent shift".
HTH
Giuseppe

Tiana Davide <davide.tiana at epfl.ch> ha scritto:

> 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
>
> ------------------------------
>
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    Giuseppe Mattioli
    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
    v. Salaria Km 29,300 - C.P. 10
    I 00015 - Monterotondo Stazione (RM)
    Tel + 39 06 90672836 - Fax +39 06 90672316
    E-mail: <giuseppe.mattioli at ism.cnr.it>
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    ResearcherID: F-6308-2012