[Pw_forum] A question about the Ph.x code.

[Claudio Perottoni]

Dear Filipe,

Try setting  epsil=.true. in your input file.

Regards,

Claudio


On 17-Jul-12 20:45, Filipe Camargo Dalmatti Alves Lima wrote:
> Dear QE users,
>
> I am having a problem regarding the ph.x /dynmat codes,
>
> I am investigating an oxide cluster containing metal ions using a
> supercell approach (at least 6A of vaccum in all directions).
> I couldn't converge the system without the "smearing" option (which is
> normally used to treat metal systems) even though my system has a gap.
> Due to the supercell approach, I have chosen only gamma k-point.
>
> When I submit the ph.x, it finishes without any error or warning message.
> However, when I calculate the dynmat to extract the results, it
> doesn't show me the IR activity
>
> I have attached below a part of the dynmat result.
>
> Do you know any hints am I doing wrongly? I am using the QE version
> 5.0, US-PP and PBE Exc.
>
> Thank you for your attention,
> This is my first time investigating IR properties.
> (I studied the examples within the QE folder and the tutorials in the
> QE website. )
>
> Best regards,
> ________________________________________
> Filipe Camargo Dalmatti Alves Lima
> PhD Student
> University of São Paulo, Physics Institute, Materials Physics
> Department, Nanomol Group, Brazil.
>
> ########################################################
>
>      ...Force constants read
>       ...epsilon and Z* not read (not found on file)
>       A direction for q was not specified:TO-LO splitting will be absent
>       Max |d(i,j)-d*(j,i)| =  0.058265
>       Max |d(i,j)-d*(j,i)|/|d(i,j)|: 189.4604%
>
>       Polarizability (A^3 units)
>       multiply by 1.000000 for Clausius-Mossotti correction
>           0.000000    0.000000    0.000000
>           0.000000    0.000000    0.000000
>           0.000000    0.000000    0.000000
>
>       IR activities are in (D/A)^2/amu units
>
> # mode   [cm-1]    [THz]      IR
>      1   -214.16   -6.4202    0.0000
>      2   -177.79   -5.3300    0.0000
>      3   -148.87   -4.4631    0.0000
>      4   -123.72   -3.7090    0.0000
>      5   -110.65   -3.3173    0.0000
>      6    -94.07   -2.8201    0.0000
>      7    -88.21   -2.6445    0.0000
>      8    -84.06   -2.5200    0.0000
>      9    -76.63   -2.2974    0.0000
>     10    -75.77   -2.2717    0.0000
>     11    -68.21   -2.0449    0.0000
>      ...
> ################## my ph.x input #################
>
>   &inputph
>    tr2_ph=1.0d-14,
>    prefix='NbO_opt',
>    amass(1)=15.99,
>    amass(2)=92.92,
>    epsil=.false.,
>    trans=.true.,
>    fildyn='NbO_opt.dyn',
>    niter_ph=100,
>    recover=.true.,
>   /
>   0.0 0.0 0.0
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-- 
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Dr. Cláudio A. Perottoni

Universidade de Caxias do Sul
Centro de Ciências Exatas e Tecnologia
Rua Francisco Getúlio Vargas, 1130
95070-560 Caxias do Sul - RS - Brazil
Phone: +55 54 3218 2607
http://www.ucs.br/ccet/defq/caperott/
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