ypp -e w

[fatimazahra]

Hi
I want to calculate Excitons wave-function. when I use ypp -e w , I did not find output. same problem for ypp -e a
I don't understand what the problem is ?
NB: All other commands work well.

/\ \ /\ \\ _ \ /"\_/`\/\ _`\ /\ __`\
\ `\`\\/"/ \ \L\ \/\ \ \ \L\ \ \ \/\ \
`\ `\ /" \ \ __ \ \ \__\ \ \ _ <" \ \ \ \
`\ \ \ \ \ \/\ \ \ \_/\ \ \ \L\ \ \ \_\ \
\ \_\ \ \_\ \_\ \_\\ \_\ \____/\ \_____\
\/_/ \/_/\/_/\/_/ \/_/\/___/ \/_____/

<---> [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] Game Over

[Daniele Varsano]

Dear Fatima,
did you add the flag

Code: Select all

WRbsWF		#	(BSS)	 Write to disk excitonic the FWs

in your input file when diagonalizing the BS matrix? If you do not write eigenstates in disk the above post processing won't work. This is written in the documentation and explained in the tutorials. In order to use it now you need to delete your db.BS_diago file and calculate it again.
If this is not the case please post input and report files of the BSE calculations.
Best,
Daniele

[fatimazahra]

Dr Daniele
I redid the calcul, but I had this problem
[ERROR] STOP signal received while in :[05] Excitonic Properties
[ERROR]Diago database does not contain excitonic wfs
NB: I followed the following instructions
p2y -S
yambo
yambo -g n -p p
yambo -o b -y d
Thank you

[Daniele Varsano]

Dear Fatima,
it looks you did not include the flag:

WRbsWF # (BSS) Write to disk excitonic the FWs

in the input file of the calculation of the BSE. Plase post the input files otherwise it is impossible to spot the problem.
Best,
Daniele

[fatimazahra]

Hi
Attached you'll find the BSE input
Thank you again

yambo.in.txt

ypp.in.txt

[Daniele Varsano]

Dear Fatima,
sorry but the flag WRbsWF flag it is not present in your BSE input file.
See here in the manual.
You need to add it by hand (easiest easy) or regenerate the input adding the -V resp verbosity (then uncomment it!!).


Next, not at all related with your problem, please note that you are using a diagonal approximation for the excitonic matrix:

Code: Select all

BSresKmod= "d"

In this way you are not really solving the BSE.

Best,
Daniele

[fatimazahra]

I redid the calcul with the modification that you told me. But the calcul did not finish.
I don't know what the problem is ?
Thank you

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_| _| _| _| _|_| _|_| _| _| _| _|
_| _|_|_|_| _| _| _| _|_|_| _| _|
_| _| _| _| _| _| _| _| _|
_| _| _| _| _| _|_|_| _|_|

<---> [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
<---> [M 0.154 Gb] Alloc WF ( 0.111)
<---> [FFT-EXCWF] Mesh size: 27 27 135
<---> [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
<---> :: Extended grid : 81 81 135
<---> :: Hole position in the DL cell [cc]: 1.500000 1.500000 0.000000
<---> :: position in the FFT grid [cc]: 1.508955 1.493478 0.000000
<---> :: translated position [cc]: 4.419083 6.533968 0.000000
<---> :: [A]: 2.338478 3.457627 0.000000
<---> Processing 1 states
<---> :: State 1 Merged with states 1 -> 2
<---> ExcWF@1 | | [000%] --(E) --(X)*** glibc detected *** /home/lab4/Bureau/yambo-3.3.0-rev41/bin/ypp: munmap_chunk(): invalid pointer: 0x00000000016733b0 ***
*** glibc detected *** /home/lab4/Bureau/yambo-3.3.0-rev41/bin/ypp: malloc(): memory corruption: 0x00000000016733d0 ***

[Daniele Varsano]

Dear Fatima,
A possibility, not sure, is that you have some memory problem. Try to reduce drastically the FFTGvecs.

Best,
Daniele