BSE-PP/Em1s DB does not fit/exist

[sdwang]

Dear all:
When I performed BSE calculation, I met warnning message as:"BS section skipped. PP/Em1s DB does not fit/exist".
I type
yambo -i
yambo -b
yambo -o b -y h -V 2
,and the input file is :

em1s # [R Xs] Static Inverse Dielectric Matrix
FFTGvecs= 1013 RL # [FFT] Plane-waves
% QpntsRXs
1 | 41 | # [Xs] Transferred momenta
%
% BndsRnXs
1 | 80 | # [Xs] Polarization function bands
%
NGsBlkXs= 1013 RL # [Xs] Response block size
% LongDrXs
0.1000E-4 | 0.000 | 0.000 | # [Xs] [cc] Electric Field



optics # [R OPT] Optics
bse # [R BSK] Bethe Salpeter Equation.
bss # [R BSS] Bethe Salpeter Equation solver
FFTGvecs= 1013 RL # [FFT] Plane-waves
NonPDirs= "none" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...)
KfnQPdb= "none" # [EXTQP BSK BSS] Database
KfnQP_N= 1 # [EXTQP BSK BSS] Interpolation neighbours
% KfnQP_E
2.200000 | 1.000000 | 1.000000 | # [EXTQP BSK BSS] E parameters (c/v)
%
BSresKmod= "xc" # [BSK] Resonant Kernel mode. (`x`;`c`;`d`)
% BSEBands
1 | 80 | # [BSK] Bands range
%
BSENGBlk= 1013 RL # [BSK] Screened interaction block size
BSENGexx= 5000 RL # [BSK] Exchange components
BSSmod= "h" # [BSS] Solvers `h/d/i/t`
% BEnRange
0.00000 | 10.00000 | eV # [BSS] Energy range
%
% BDmRange
0.10000 | 0.10000 | eV # [BSS] Damping range
%
BEnSteps= 100 # [BSS] Energy steps
% BLongDir
1.000000 | 0.000000 | 0.000000 | # [BSS] [cc] Electric Field
%
WRbsWF # [BSS] Write to disk excitonic the FWs
BSHayTrs= -0.02000 # [BSS] [o/o] Haydock treshold. Strict(>0)/Average(<0)

In the fold ./SAVE, there exist:
db.emls db.gops db.kindx db.ostnts db.pp db.QP db.xxvxc s.db1 s.wf

What is the problem?
Thanks!

[Daniele Varsano]

Dear Shudong,
did you run the epsm1 runllevel?
typing:
> ls ./SAVE
do you have the database containing the screening ndb.em1s?

Moreover when constructing the BSE input, you should
add the screening ou want to use, so you should type
> yambo -b -o b -y h -V 2
, and be sure that word em1s
is also present in the BSE input file.

Hope it solves, otherwise, please post the reults
ls ./SAVE and the report file.

Cheers,
Daniele

[sdwang]

[quote="Daniele Varsano"]Dear Shudong,
did you run the epsm1 runllevel?
typing:
> ls ./SAVE
do you have the database containing the screening ndb.em1s?

Moreover when constructing the BSE input, you should
add the screening ou want to use, so you should type
> yambo -b -o b -y h -V 2
, and be sure that word em1s
is also present in the BSE input file.

Hope it solves, otherwise, please post the reults
ls ./SAVE and the report file.

I typIn the fold ./SAVE, there exist:
db.emls db.gops db.kindx db.ostnts db.pp db.QP db.xxvxc s.db1 s.wf and lots of w_0001_0000......
and the report is(only segment,because I can not post the attachment for the moment):
....
[07] Bethe-Salpeter Kernel
==========================

[BSE] Kernel dimension : 486
[BSE] Exchange components : 43169

[07.01] Screneed interaction header I/O
=======================================

[RESTARTer] Section(s) completed for./SAVE//db.em1s : 1

[RD./SAVE//db.em1s]-----------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 41 81 41 81
RL vectors (WF): 7281
Electronic Temperature [ev]: 0.000000
Static diel. fun. energies :Perdew & Zunger (xc)+Scissor
wavefunctions :Perdew & Zunger (xc)
X matrix size : 1013
X band range : 9 13
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :t
X xc-Kernel :none
X Drude frequency : 0.000 0.000
X poles [o/o]: 400.0000
Rl vectors in the sum : 7281
[r,Vnl] included :no
Longitudinal Gauge :no
Field direction :0.1000E-4 0.000 0.000
BZ energy Random IM :no
BZ energy RIM points :0
:: Current Q-pt index : 1
:: X energy range [ev]: 0.000 0.000
:: X damping range [ev]:0.1000E-2 0.1000E-2
:: Number of frequencies : 1
- S/N 001125 ---------------------------- v.03.02.01 r.448 -

[WARNING]BS section skipped. PP/Em1s DB does not fit/exist

[08] BSE solver(s)
==================


[09] Game Over & Game summary
=============================

Thanks!

[Daniele Varsano]

Dear Shudong,

[07.01] Screneed interaction header I/O
=======================================
[RESTARTer] Section(s) completed for./SAVE//db.em1s : 1

it looks something went wrong in the previous calculations of the screening,
the calculations was not properly terminated and you could have
corrupted file. Have a look at the report of the em1s run, and look what happened
there. Moreover, be sure that em1s is also present in the bse in put file.

Cheers,

Daniele

[myrta gruning]

[07] Bethe-Salpeter Kernel
==========================

[BSE] Kernel dimension : 486
[BSE] Exchange components : 43169

[07.01] Screneed interaction header I/O
=======================================

[RESTARTer] Section(s) completed for./SAVE//db.em1s : 1

[RD./SAVE//db.em1s]-----------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 41 81 41 81
RL vectors (WF): 7281
Electronic Temperature [ev]: 0.000000
Static diel. fun. energies : Perdew & Zunger (xc)+Scissor
wavefunctions : Perdew & Zunger (xc)
X matrix size : 1013
X band range : 9 13
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :t
X xc-Kernel :none
X Drude frequency : 0.000 0.000
X poles [o/o]: 400.0000
Rl vectors in the sum : 7281
[r,Vnl] included :no
Longitudinal Gauge :no
Field direction :0.1000E-4 0.000 0.000
BZ energy Random IM :no
BZ energy RIM points :0
:: Current Q-pt index : 1
:: X energy range [ev]: 0.000 0.000
:: X damping range [ev]:0.1000E-2 0.1000E-2
:: Number of frequencies : 1
- S/N 001125 ---------------------------- v.03.02.01 r.448 -

[WARNING]BS section skipped. PP/Em1s DB does not fit/exist

[08] BSE solver(s)
==================


[09] Game Over & Game summary
=============================

Dear Shudong

Though this is not directly relevant for the problem you are facing now, looking at the report file I could not help noticing the huge number of exchange components in the BSE kernel (43169), largerly exceeding the number of components in the wave function (7281)!! Where does this number come from? Do you really need all those components?

Coming back to the problem with em1s, it is also useful to look at the log file, to see whether for example there are problem with allocating some of the matrix.

Regards,
Myrta

[andrea marini]

Let me add that it would be useful to have a look at the input file that together with the report, log and list of databases should be ALWAYS attached when a problem is reported. See the README for more info.

[sdwang]

Let me add that it would be useful to have a look at the input file (that together with the report, log and list of databases) should e ALWAYS attached when a problem is reported like explained in the README

I have list the file in directory ./SAVE:
db.emls db.gops db.kindx db.ostnts db.pp db.QP db.xxvxc s.db1 s.wf and lots of w_0001_0000......
The input file,report and log in attachment!And my procedure is :
Yambo -i
yambo -b -0 b -y h -V 2
Where is the problem?
I HOPE you can help me!
Thanks!!

[Daniele Varsano]

Dear Shudong,
from your report you can see that you did
a previous calculation of the screening considering
80 bands and 1013 Gve in the wavefunction. Now
in the input you are changing some parameters of the screening:
7281 Gvec in the Wfs, and considering only the
band 9-13 for constructing the chi_0 (BndsRnXs)(why????).
Moreover, careful!! you are applying a scissor operator
not only in the BSE where quasi particle energies are
needed, but also in building the screening (XfnQP_E) that sounds to
me incorrect. Now, I cannot say where exactly the incompatibility
is, but I suggest you to run a converged calculation for
the screening from scratch and to use it for the building of the BSE Kernel.

Anyway, may be someone can tell you where the problem exactly is.

Cheers,

Daniele

[andrea marini]

The input file,report and log in attachment!And my procedure is :
Yambo -i
yambo -b -0 b -y h -V 2
Where is the problem?
I HOPE you can help me!

The problem is that you did not calculate the inverse dielectric matrix for ALL Q-points. Indeed in your input file I read

Code: Select all

% QpntsRXs
   1 |  1 |                 # [Xs] Transferred momenta
%

You have instead 41 q-vectors. So yambo calculated only the first q and wrote, correctly,

Code: Select all

  [RESTARTer] Section(s) completed for./SAVE//db.em1s : 1

The fact that Yambo writes for you the input file does not mean you do not have to edit/understand the meaning of all variables. Please run first (critically) ALL tutorials and then switch back to your real calculation.

Consider also updating Yambo to the latest version.

[sdwang]

The input file,report and log in attachment!And my procedure is :
Yambo -i
yambo -b -0 b -y h -V 2
Where is the problem?
I HOPE you can help me!

The problem is that you did not calculate the inverse dielectric matrix for ALL Q-points. Indeed in your input file I read

Code: Select all

% QpntsRXs
   1 |  1 |                 # [Xs] Transferred momenta
%

You have instead 41 q-vectors. So yambo calculated only the first q and wrote, correctly,

Code: Select all

  [RESTARTer] Section(s) completed for./SAVE//db.em1s : 1

The fact that Yambo writes for you the input file does not mean you do not have to edit/understand the meaning of all variables. Please run first (critically) ALL tutorials and then switch back to your real calculation.

Consider also updating Yambo to the latest version.

Thanks!
I reset the input file and rerun yambo, in log it appears:
forrtl: severe (67): input statement requires too much data, unit 44, file /home/sdwang/GF4/./SAVE//db.pp
What dose this mean?