Re: [Pw_forum] absorption spectrum constant of turboTDDFT

> Sent: Friday, July 22, 2016 7:00 AM To: PWSCF Forum Subject: Re: [Pw_forum] absorption spectrum constant of turboTDDFT Dear all, As a one of newbies, I am happy to see active discussion. I am now trying to obtain some spectrum of metallic quantum dot. For a test, I put two gold atoms but I failed t

Re: [Pw_forum] absorption spectrum constant of turboTDDFT

Dear all, As a one of newbies, I am happy to see active discussion. I am now trying to obtain some spectrum of metallic quantum dot. For a test, I put two gold atoms but I failed to run it pwscf/Au2> cat input.pw calculation='scf' pseudo_dir ='./', outdir='./' title='scf Au' prefix='Au'

Re: [Pw_forum] absorption spectrum constant of turboTDDFT

Hi Dario, Thanks. My unit cell already big contains 80 atoms, I will try to calculate using supercell. Regards, Manu On Thu, Jul 21, 2016 at 4:02 PM, dario rocca wrote: > Hi Manu, > The last release of the code does not allow for k-point sampling, that's > why you get an

Re: [Pw_forum] absorption spectrum constant of turboTDDFT

Hi Manu, The last release of the code does not allow for k-point sampling, that's why you get an error message. You would need to use a supercell. If you have done a gamma only calculation for your system that's probably why you get a spectrum that does not match at all experiments. Additionally,

Re: [Pw_forum] absorption spectrum constant of turboTDDFT

Hi Dario, Thank you very much. I have done some calculations for UV-Vis (see attached) and it is no where matching my experimental results in case of bcc-In2O3. Is it due to pseudopotential (I have used PBE USPP)?. Also I am unable to BZ sampling on k-mesh and TDDFT shown me an error. Regards,

Re: [Pw_forum] absorption spectrum constant of turboTDDFT

Dear Manu, You can simply extract it with the command $ grep "S(E)" prefix.plot_chi.dat > file_for_plot and use your favorite program to plot it. Best, Dario On Wed, Jul 20, 2016 at 10:49 AM, Manu Hegde wrote: > Hello Dario, > > I have done the similar calculations, it

Re: [Pw_forum] absorption spectrum constant of turboTDDFT

Hello Dario, I have done the similar calculations, it went well, after running turbo_spectrum.x Do you have any code to extract S(E) or I have to do it manually? Manu (University of Waterloo) On Tue, Jul 19, 2016 at 8:24 PM, dario rocca wrote: > Dear SungHwan, > please

Re: [Pw_forum] absorption spectrum constant of turboTDDFT

Dear SungHwan, please refer to http://arxiv.org/pdf/1402.0486.pdf and http://urania.sissa.it/xmlui/bitstream/handle/1963/5797/turboTDDFT-CPC.pdf?sequence=1 for more details. In the output of the postprocessing chi_1_1 is the xx component of the dynamical polarizability, chi_1_2 the xy component,

[Pw_forum] absorption spectrum constant of turboTDDFT

hi, I am a newbie for turboTDDFT. Now, I ran a simple example. It was assume. Now I have prefix.plot_chi.dat file. then I don't know how to generate absorption spectrum from that file and dielectric constant values. As far as I understood, the absorption spectrum is related to imaginary part