ABINIT Discussion Forums

DEAR ABINIT DEVELOPER,

How can i include gw corrections into a later bse run ?
And is bs_calctype = 3 still not coded ?

Bests
martin

Hi all,

Is there any possibility to find out the irreducible representations of KS orbitals obtained from abinit for molecules in a box ?

Bests

1 ) Running bs_calctype = 2 always gives this error : Complex energies are not supported yet! So this is practically not implemented. 2 ) bs_calctype = 3 is not coded (not difficult but I really don't have time now) The most interesting bs calculation type is unfortunately not implemented. Hopefully...

Okay then the bug must be removed by developers. The bug is due to FFT grid.
So any way if you wanna calculate the gap energy of your system, switch to an all electron code ELK, for instance.
http://elk.sourceforge.net/

Cheers

I tried your input files and got the same error.
I guess this is one of those compiler dependent errors.
So try to compile abinit with gfortran and rerun the calculation.
Let me know of it .

Bests

I think you miss the screening part in your input file if you wanna use gw feature !

Bests

Hi all
BSE calculation gives a following error
exc_build_ham.F90:142:ERROR
Complex energies are not supported yet.

Any idea how to tackle this ???
Bests

Dear All

are still bs_calctype=2,3 not implemented in abinit ?

Bests

Hi,
I run it only on a Linux machine and it works fine. So this Abinit version on Linux is really fantastic.
Other machines are mostly devil's sisters and brothers.
With best wishes

But any way i am using ABINIT 7.4.3 version, and this seems really to be a very stale version.
Is there any specific reason you like to use 7.6.2 ?

Bests

Hi,

your executable does not work for me.
So i compiled the abinit 7.6.2 by my self.
I DO NOT get your error "segmentation fault" which is based on improper memory reference
BUT another error arises which is probably due to a programming bug.

Please have a look at my tgw1.log

Bests

Thanks,
any way i can not run the executable since i get the "bash: ./abinit: Permission denied" message.
I assume you have built abinit as root. So this is for me of no use.
By the way please give me the 64 bit version of the abinit!

Best

I have exactly the same problem when running a BSE calculation on Silicon.

Bests