[Pw_forum] doubt on TDDFPT output

[Simon Binnie]

Hi there,

Yes you are right, this is a bug in the labelling of the output, the  
values printed are indeed the the 3_3 component. This will be fixed in the  
new version of QE.

Brgrds,

Simon

On Thu, 26 Jan 2012 12:10:33 +0100, Eduardo Ariel Menendez Proupin  
<eariel99 at gmail.com> wrote:

> Hi,
> I am rather confused with the TDDFPT output. In the turbo_spectrum run I
> pretend to obtain the polarizabilty \alpha_{33}, and I set the input as
>
> &lr_input
>   prefix='cnt_21',
>   outdir='./temp',
>   itermax=10000
>   itermax0=4000
>   extrapolation="osc"
>   epsil=0.0073495
>   units=1
>   start=0.d0
>   end=5.0d0
>   increment=0.01d0
>   start=0.0d0
>   ipol=3
>   verbosity=1
>
>
> In the output I get references only to the direction 1, as seen below
>
>      Program TDDFPT_PP v.4.3.1  starts on 11Jan2012 at 12: 6:32
> .........
>      Parallel version (MPI), running on    56 processors
>      R & G space division:  proc/pool =   56
>
>      Reading  10000 Lanczos steps for direction 1
>        3500 steps will be considered
> .....
>      Polarization direction:1
> ....
>     Static dipole polarizability Tensor:
>      chi_1_1=  0.523359728355224E+03 + i0.000000000000000E+00
>
>
> I check that the chi_1_1 values in the output are different the results
> when I set ipol=3. Is it a bug of the output or is somehing different to
> the \alpha_{33} that I want to obtain ?
>
> Thanks
>


-- 
Simon Binnie | Post Doc, Condensed Matter Sector
Scuola Internazionale di Studi Avanzati (SISSA)
Via Bonomea 256 | 34100 Trieste | sbinnie at sissa.it