BSE and BDmRange

[jmmorbec]

Hello.

I did a BSE calculation that took one week. Now I want to do almost the same calculation, just changing the variable BDmRange. I was wondering if I can use the first calculation to save time in the second one. Can it work if I do:

1) copy SAVE and yambo.in from the 1st calculation to the 2nd one;
2) change BDmRange in yambo.in;
3) run yambo

?

I will really appreciate any help you can provide.

[Daniele Varsano]

Dear Juliana,
Yes sure, this is just a lorentzian broadening entering in the construction of the \eps_M.
You can use all the database you calculated including the BS_diago file.

Best,
Daniele

[jmmorbec]

Thanks, Daniele, for your reply.
But I think this doesn't apply if I need to change LongDrXs (from 1.0|1.0|1.0 to 1.0|0.0|0.0) and BLongDir (from 1.0|1.0|1.0 to 1.0|0.0|0.0), right?

[Daniele Varsano]

Dear Juliana,
you can change the direction BLongDir of the absorption easily without having to recalculate the BSE matrix (i think, but not totally sure), but if you change the direction LongDrXs, you need to recalculate the screening and the whole BSE matrix.
Best,
Daniele

[jmmorbec]

Thank you very much, Daniele, for your help.

[jmmorbec]

Dear Daniele.

In your previous reply you said I can use all database include BS_diago file.
However, I did the following steps

1) copy SAVE and yambo.in from the 1st calculation to the 2nd one;
2) change BDmRange in yambo.in;
3) run yambo

and it seems the calculation is starting from the beginning. See below. What am I doing wrong? Should I do any additional step to get the BS_diago file? In yambo.in I just change BDmRange.

I really appreciate any help you can provide.

___ __ _____ __ __ _____ _____
| Y || _ || Y || _ \ | _ |
| | ||. | ||. ||. | / |. | |
\_ _/ |. _ ||.\_/ ||. _ \ |. | |
|: | |: | ||: | ||: | \|: | |
|::| |:.|:.||:.|:.||::. /|::. |
`--" `-- --"`-- --"`-----" `-----"

<---> [01] Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<---> [02.04] K-grid lattice
<01s> [02.05] Energies [ev] & Occupations
<01s> [03] Transferred momenta grid
<01s> [04] Static Dielectric Matrix
<01s> [05] Bethe-Salpeter Kernel
<01s> [BSE] Kernel dimension : 30000
<01s> [05.01] Screened interaction header I/O
<01s> Filling Estimation^M <01s> Filling Estimation | | [000%] --(E) --(X)^M <06s> Filling Estimation |#### | [022%] 05s(E) 21s(X)^M <11s> Filling
Estimation |########## | [052%] 10s(E) 18s(X)^M <16s> Filling Estimation |############## | [072%] 15s(E) 20s(X)^M <21s> Filling Estimation |####################| [100
%] 19s(E) 19s(X)
<21s> [P 01] Kernel filling [o/o] 100.0000
<22s> [WARNING]Exchange FFT size is too big. RL vectors reduced to 2845
<22s> [M 0.365 Gb] Alloc WF ( 0.335)
<22s> [FFT-BSK] Mesh size: 27 27 51
<22s> [WF-BSK loader] Wfs (re)loading^M <22s> [WF-BSK loader] Wfs (re)loading | | [000%] --(E) --(X)^M <27s> [WF-BSK loader] Wfs (re)loading |######
| [033%] 05s(E) 15s(X)^M <32s> [WF-BSK loader] Wfs (re)loading |############## | [070%] 10s(E) 14s(X)^M <36s> [WF-BSK loader] Wfs (re)loading |####################| [100%] 13s
(E) 13s(X)
<44s> [M 0.843 Gb] Alloc BS_W ( 0.472)
<53s> [05.01] Main loop
<53s> BSK^M <53s> BSK | | [000%] --(E) --(X)^M <06h-03m-32s> BSK |# | [005%] 06h-02m-38s(E) 05d-00h-52m-54s(X)=>> PBS: job killed: walltime 432

[Daniele Varsano]

Dear Juliana,
It could be a problem of the serial number,
can you also post the report file?
Best,
Daniele

[jmmorbec]

Dear Daniele.

Thanks for you help.
I don't have the r_setup because I did not run setup. I copied yambo.in and SAVE from the previous calculation and just run Yambo (last step).

[Daniele Varsano]

Dear juliana,
Indeed I mean the report of the last calculation.
Anyway if you want only change the damping you can just rerun the calculation e in the same directory with the new input file. It should work.
Best
Daniele

[jmmorbec]

I am sorry!
Please, see attached.