Initial settings for GW calculation

[hplan]

Dear Developers:

I have a bit confusion about initial settings for GW calculation with command "./yambo -i -p p -g n".
It seems that the initial settings for GW calculation do not exactly like the description of yambo doc, and only give several tags for GW calculations. A example for this cmd is
"
#
# GPL Version 3.2.1 Revision 363
# http://www.yambo-code.org
#
setup # [R INI] Initialization
gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
xxvxc # [R XX] Hartree-Fock Self-energy and Vxc
FFTGvecs= 5001 RL # [FFT] Plane-waves
EXXRLvcs= 8729 RL # [XX] Exchange RL components
% GbndRnge
1 | 200 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
QPreport= "kpbne0ees0" # [GW] QP info. Keys: kp/bn/xx/xc/s0/sq/e0/eq/ee/zf/ds/lm/lf
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 24| 1| 30|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 24| 0.0|-1.0|
%

"
Then, my question is whether we need add the ignored tags such as em1d, NGsBlkXp et al ? I did several tests with adding some tags but i found that the end of output didnot record the all changes i made .

Thanks .

Regards,

Hai-Ping

[Daniele Varsano]

Dear Hai-Ping,
you should first initialize your caluclation using just the tag
yambo -i
and then run yambo. Once you have construct your G-vector and k-point database,
you can run the GW calcualtion
yambo -p p -g n
it produces the input file with the variable you need.
That should work,

If you want to add some other variable specification you have
to activate the verbosity -V 2

Regards,

Daniele

[myrta gruning]

Dear Hai-Ping and Daniele

It is true that the -i key is not needed and one should do two separate runs as Daniele explained.
However I reproduced the problem observed by Hai-Ping with rev. 363 and rev 387 (just running yambo -p p -g n): no key concerning the dynamical eps-1 appears in the input. Moreover yambo -p p starts executing instead of opening vi. So I am afraid it is a real problem of the latest gpl revisions.
I am looking into it

Cheers
m

[hplan]

Dear Daniele,
I always do as the procedure you suggest: Running with setup first, then preparing other calculations.
Maybe i misunderstood -i tag since i thought i need this tag to open vi editor.
But it seems that i still cannot have variables i need specify with -V 2 verbosity.
A sample produced by “yambo -p p -g n -V 2” is below, and varibles such as NGsBlkXp, %BndsRnXp are not present.

# GPL Version 3.2.1 Revision 363
# http://www.yambo-code.org
#
gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
xxvxc # [R XX] Hartree-Fock Self-energy and Vxc
FFTGvecs= 5001 RL # [FFT] Plane-waves
EXXRLvcs= 8729 RL # [XX] Exchange RL components
XfnQPdb= "none" # [EXTQP Xd] Database
XfnQP_N= 1 # [EXTQP Xd] Interpolation neighbours
% XfnQP_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP Xd] E parameters (c/v)
%
GfnQPdb= "none" # [EXTQP G] Database
GfnQP_N= 1 # [EXTQP G] Interpolation neighbours
% GfnQP_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP G] E parameters (c/v)
%
% GbndRnge
1 | 150 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
QPreport= "kpbne0ees0" # [GW] QP info. Keys: kp/bn/xx/xc/s0/sq/e0/eq/ee/zf/ds/lm/lf
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 24| 1| 30|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 24| 0.0|-1.0|
%


Thanks.
Best,
Hai-Ping

Dear Hai-Ping,
you should first initialize your caluclation using just the tag
yambo -i
and then run yambo. Once you have construct your G-vector and k-point database,
you can run the GW calcualtion
yambo -p p -g n
it produces the input file with the variable you need.
That should work,

If you want to add some other variable specification you have
to activate the verbosity -V 2

Regards,

Daniele

[hplan]

Dear Myrta

Thanks for your effort.

Regards,

Hai-Ping

[hplan]

Dear Myrta and Daniele:

I then tried rev. 315, it gave exact all vairbles decribed in Doc .


Regards
Hai-Ping

Dear Hai-Ping and Daniele

It is true that the -i key is not needed and one should do two separate runs as Daniele explained.
However I reproduced the problem observed by Hai-Ping with rev. 363 and rev 387 (just running yambo -p p -g n): no key concerning the dynamical eps-1 appears in the input. Moreover yambo -p p starts executing instead of opening vi. So I am afraid it is a real problem of the latest gpl revisions.
I am looking into it

Cheers
m

[myrta gruning]

I then tried rev. 315, it gave exact all vairbles decribed in Doc .

Dear Hai-Ping

Yes, indeed older revisions work.
I think I fixed the problem for the newest revision. I sent the patches to Andrea (so if I am right) they will soon be included in the repository, we will let you know.

Cheers,

m

[andrea marini]

I then tried rev. 315, it gave exact all vairbles decribed in Doc .

Yes, indeed older revisions work.
I think I fixed the problem for the newest revision. I sent the patches to Andrea (so if I am right) they will soon be included in the repository, we will let you know.

The patch sent by Myrta has been uploaded in the repository (GPL source rev. 392).

Andrea

P.S.: Many thanks to Myrta for the patch.

[hplan]

Dear Andrea and Myrta:

Many thanks !

I found another behavior of new yambo is that it cannot access previous CORE DATABASE.
But it is ok when i regenerate by new a2y programme.

Thanks

Regards,

Hai-Ping