ABINIT Discussion Forums

Hi all:
The error message is "2 equivalent points in the rlu grid found". This caused the X grid is not uniform.
This error message is running yambo software. I do not understand the reason. Can anyone give me a hint.


Thanks

Zhifan Chen
Clark Atlanta University
USA

Hi all: It is well known that calculation of GW correction we need uniform k point grid. I try to calculate GW for tri-graphene. I used kptopt 1, ngkpt 4 4 1 and 6 6 2 etc in ABINIT calculation for KSS. No matter what I used for ngkpt I cannot get uniform k point grid. Is there any way we can create...

Hi all: If I want to calculate the response function for 4d orbital of Xe element is it necessary to use a pseudopotential which uses 4d as valence electron? Currently I can only find pseudopotential of Xe with 5s and 5p as the valence electron. Can I calculate the 4d excitation by using this pseudo...

Hi, everyone:
I need O atomic data and I found it in the PAW atomic data (ABINIT table). However, I can only download it as HTML file. I downloaded Ce.gga.atompaw file before. there is no problem.


Thanks

Zhifan Chen
Clark Atlanta University
USA

Hi,
I found Zn atomic data file Zn.gga.atompaw and Zn.lda.atompaw under PAW atomic data (ABINIT table) recently.
However, after downloading I got a HTML file insteated of a atompaw file. I downloaded Ce.gga.atompaw
before. There is no trouble.


Regards

Zhifan Chen
Clark Atlanta University
USA

Hi all: I am doing phtoemission study for the molecular of Ce@C82. I am particulary interested in the photoemission (phtoionization) of Ce inside C82. The ionization potential for 4d of Ce is high near 100 eV. So I like to study photoemission of Ce@C82 at energy range 100-150 eV. From GW tutorial 2 ...

Dr. Alain:
Thank you very much. It is a very useful information.

Zhifan Chen
Dept of Physics
Clark Atlanta University
USA

Hi, All: I need a Ce Pseudopotential with 12 (or more) valence electrons. I can find the 58_Ce_pspnc, 58-Ce.GGA.fhi etc from abinit web site. However, these pseudopotential involve only 4 valence electron. How can I create a pseudopotential which satisfy my demand? or where can I find more Ce psedop...

Hi,all I would like to do GW correction using contour integral and self-consistency. Anyone knows the examples input? I studied t85.in in v6 tests, where it is linked to t537. I do not know what is t537. Is it necessary to export wavefunction and energy in QP structure file if I am only interesting ...

Hi all: How can I calculate the phonon spectrum for a molecule? We use supercell and one k point in the gS calculation. To calculate phonon spectrum we need several q points and according to the RF1 supercell is completely avoided. I can calculate the phonon frequency for q=0. can I use anaddb to ge...

I tried to calculate a molecule with 219 atoms. I got the error message said more than 132 columns are used in typat. Does this mean the maximum number of atoms the molecule can have is 132?

Hi, everyone: I have two questions (1) I can compile bigdft with cuda and mpi. However can I combind with abinit-6.0.4 as I always failed to compile abinit-6.0.4 (or abinit-6.0.3 etc) with cuda and bigdft (2) on bigdft standalone there is a GPU test. However, when I do make check I get message: wait...