Dear QE user,
I am a new user of quantum espresso. I want to calculate Optical
absorption using GW approximation in quantum espresso. Can I use Yambo or
GWL for this?
Could anyone please guide me and share one example.
Thanking you.
Sincerely
Barnali Bhattacharya
Ph.D. student
Assam University
Please see some slides and an example (graphite) here:
http://www.fisica.uniud.it/~giannozz/Public/vdw.tar.gz
P.
On Fri, 2014-10-17 at 18:56 +0800, plgong wrote:
> Dear pwscf user,
>Recently, I calculated Bilayer graphene with vdw correction. In version of
> 4.3, the parameter of London can
In my experience, the London correction on DFT usually overestimates the
interaction so that lead to smaller distance. I suggest you use LDA or
functionals that include vdw corrections inside.
On Fri, 17 Oct 2014 18:56:05 +0800 (GMT+08:00), plgong
wrote:
> Dear pwscf user,
>Recently, I calcul
Dear All,
I used projwfc.x to produce PDOS and lowdin charges but all of total charges
are positive as below.
I don’t know if my output is correct or I should do another calculations to
reach the final output. Based on my knowledge sum of the charges of all atoms
have to be equal to zero.
llowing error. Did I
> missed any compilation flag?
> Does the Quantam Espresso GPU v14.03.0 works well with INtel compiler.
> Please help
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PCRoutine
Dear pwscf user,
Recently, I calculated Bilayer graphene with vdw correction. In version of
4.3, the parameter of London can be set to 'true'
and then add vdw correction to Exc. In version of 5.1, more options can do it,
such as, 'grimmer-d2', 'dft-d'. However, many tests have been performed b