al
Krompiec
Sent: Wednesday, April 22, 2020 12:29:10 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] dielectric function from turbo_lanczos
Dear Iurii,
Thank you. The patch to turbo_spectrum didn't work for me (it does
compile but the results don't look good).
But I obtained really
I - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
>
> From: users on behalf of Michal
> Krompiec
> Sent: Tuesday, Apri
NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of Michal
Krompiec
Sent: Tuesday, April 21, 2020 2:43:19 PM
To: Quantum ESPRESSO use
e
> > this is commented out, one has to be careful and check if the result is
> > correct. I do not know where the factor 32 comes from (one has to think).
> > It was not me who coded this. You may also check the literature how the
> > dielectric matrix is obtained from the susceptibility matrix (
21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of Michal
Krompiec
Sent: Tuesday, April 21, 2020 12:57:39 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] dielectric function from turbo_lanczos
Dear Iurii,
Thanks, I will try that.
B
the dielectric matrix
> is obtained from the susceptibility matrix (i.e. what are the prefactors).
>
>
> HTH
>
>
> Iurii
>
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne
1
http://people.epfl.ch/265334
From: users on behalf of Michal
Krompiec
Sent: Monday, April 20, 2020 10:27:29 PM
To: Quantum Espresso users Forum
Subject: [QE-users] dielectric function from turbo_lanczos
Hello,
I'm trying to compare refractive index spectra calc
Hello,
I'm trying to compare refractive index spectra calculated with epsilon.x
and TDDFpT with the turbo_lanczos code. My system is a periodic supercell,
I am using PBEsol functional, Gamma-only sampling and norm-conserving PPs.
>From the output of epsilon.x, I calculate refractive index n as
