excitonic wave-function

[fatimazahra]

Hi
I want to plot the electron-holo wave-function [ypp -e w] but I'm getting the error:

Code: Select all

 __ __  ____ ___ ___ ____   ___
 |  |  |/    |   |   |    \ /   \
 |  |  |  o  | _   _ |  o  )     |
 |  ~  |     |  \_/  |     |  O  |
 |___, |  _  |   |   |  O  |     |
 |     |  |  |   |   |     |     |
 |____/|__|__|___|___|_____|\___/

 <---> [01] Y(ambo) P(ost)/(re) P(rocessor)
 <---> [02] Core DB
 <---> :: Electrons             : 8.000000
 <---> :: Temperature       [ev]:0.3333E-3
 <---> :: Lattice factors [a.u.]:  5.82026   5.04049  29.10128
 <---> :: K points              : 19
 <---> :: Bands                 :  8
 <---> :: Symmetries            : 12
 <---> :: RL vectors            :  40661
 <---> [03] K-point grid
 <---> :: Q-points   (IBZ): 19
 <---> :: X K-points (IBZ): 19
 <---> [04] CORE Variables Setup
 <---> [04.01] Unit cells
 <---> [04.02] Symmetries
 <---> [04.03] RL shells
 <---> [04.04] K-grid lattice
 <---> [04.05] Energies [ev] & Occupations
 <---> [05] Excitonic Properties
 <---> :: Sorting energies
 <---> [FFT-EXCWF] Mesh size:  3   3  12
 <---> [WF-EXCWF loader] Wfs (re)loading |                    | [000%] --(E) --( <---> [WF-EXCWF loader] Wfs (re)loading |####################| [100%] --(E) --(X)
 <---> [05.01] Excitonic Wave Function
 <---> [05.01.01] Real-Space grid setup
 <---> [WARNING]Forced odd number of cell replicas
 <[code]---> :: Extended grid : 15  15  12
 <---> :: Hole position in the DL cell  [cc]: 0.333000  0.333300  0.000000
 <---> ::      position in the FFT grid [cc]: 0.00      0.00      0.00
 <---> ::      translated position      [cc]:  5.82026  10.08098   0.00000
 <---> ::                                [A]: 3.079947  5.334624  0.000000
 <---> Processing 4 states
 <---> :: State 1 Merged with states 2 -> 3
 <---> ExcWF@1 |                    | [000%] --(E) --(X)Segmentation fault (core dumped

The ypp.in is in attachment

ypp.txt

r-BSE.txt

[Daniele Varsano]

Dear Fatima,
I do not know what could be exactly the source of your error. Your input/report are incomplete:

The BSE report file you post does not contain the diagonalization (bss) of the BSE matrix, so I cannot say anything about.
Did you diagonalize the BSE? Did you added the flag WRbsWF?
You are using diagonal approximation everywhere, I do not know if that can cause problem, any reason for that?

ypp file:


FFTGvecs= 17 RL # [FFT] Plane-waves --> this looks me now very small
States= "1 - 22" # Index of the BS state(s) --> why 22 states? try to look at them one-by-one
Degen_Step= 0.100 eV # Maximum energy separation of two degenerate states
% Cells
4 | 4 | 1 | # Number of cell repetitions (even or 1)
%
% Hole
0.333 | 0.3333 | 0.00 | # [cc] Hole position in unit
-->the symbol % is missing


And finally, you are using a quite old version of the code,why you do not switch to the 3.4 release?

Best,
Daniele

[fatimazahra]

Hi
I tried again to do the modification that you said, but I've got the same problems.
P.S : I can't install the last version of yambo (yambo-3.4) , I followed the instructions in the yambo web page, but I found this problem :

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svn: E210002: Unable to connect to a repository at URL 'svn+ssh://fatima@qeforge.qe-forge.org/svnroot'
svn: E210002: To better debug SSH connection problems, remove the -q option from 'ssh' in the [tunnels] section of your Subversion configuration file.
svn: E210002: Network connection closed unexpectedl

[Daniele Varsano]

Dear Fatiman,
did you registered to the qe forge repository and uploaded your public id_rsa key? If so, you have to wait a while and it will work. If not please follow the instructions. Next, I suggest you to try to redo your calculation from scratch, step by step, (do not use diagonal approximation!) and report exactly the problem you find (including inputs and reports) otherwise it is not possible to spot your problem. For instance in the last report you post, you were not diagonalizing the excitonic hamitonian, so it was useless.

Best,
Daniele