Unable to get bands after ypp run with spin polarised calculation

[Dhanjit]

Dear all,
I am having trouble obtaining the spin polarized band structure after ypp run.

Code: Select all

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#      Version 5.0.1 Revision 19547 Hash e90d90f2d                    
#                       Branch is                                     
#                   MPI+HDF5_IO Build                                 
#               http://www.yambo-code.org                             
#
# 
# 07/04/2023 at 10:33 ypp @ compute2 [start]
# 07/04/2023 at 10:33                [end]
#
# .-Input file  ypp_bands.in
# | electrons                        # [R] Electronic properties
# | bnds                             # [R] Bands
# | BoseTemp= 0.000000         eV    # Bosonic Temperature
# | PROJECT_mode= "none"             # Instruct ypp how to project the DOS. ATOM, LINE, PLANE.
# | INTERP_mode= "NN"                # Interpolation mode (NN=nearest point, BOLTZ=boltztrap aproach)
# | INTERP_Shell_Fac= 20.00000       # The bigger it is a higher number of shells is used
# | INTERP_NofNN= 1                  # Number of Nearest sites in the NN method
# | OutputAlat= 0.000000             # [a.u.] Lattice constant used for "alat" ouput format
# | cooIn= "rlu"                     # Points coordinates (in) cc/rlu/iku/alat
# | cooOut= "rlu"                    # Points coordinates (out) cc/rlu/iku/alat
# | % BANDS_bands
# |   59 |  68 |                         # Number of bands
# | %
# | CIRCUIT_E_DB_path= "none"        # SAVE obtained from the QE `bands` run (alternative to %BANDS_kpts)
# | BANDS_path= " G S X1 G"          # High-Symmetry points labels (G,M,K,L...) also using composed positions (0.5xY+0.5xL).
# | BANDS_steps= 30                  # Number of divisions
# | #BANDS_built_in                # Print the bands of the generating points of the circuit using the nearest internal point
# | %BANDS_kpts                      # K points of the bands circuit
# |  0.000000| 0.000000| 0.000000|
# |  0.500000| 0.000000| 0.000000|
# |  0.666670| 0.333330| 0.000000|
# |  0.000000| 0.000000| 0.000000|
# | %

This is the human readable output file for spin down states. Am I not suppose to get the band path in # 07/04/2023 at 10:33 ypp @ compute2 [start]
# 07/04/2023 at 10:33 [end] section?

Any help will be greatly appreciated.

[Daniele Varsano]

Dear Dhanjit ,
please sign your post with your name and affiliation, this is a rule of the forum and you can do once for all by filling the signature in your user profile.
The input seems correct, ypp should produce a report file named r_electrons* and an output file containing the result of the band structure.
Can you please post your r_setup file?

Best,

Daniele

[Dhanjit]

Dear Daniele,
Thank you for getting back with a fast reply and do accept my sincere apologies for posting it without affiliation.
I have attached a zip file containing (a) r_setup, (b) r_electrons_bnds, (c) o.bands_interpolated_spin-dn, and (d) o.bands_interpolated_spin-up files.
As much as I know the calculation without spin polarisation yields the values of the GW band in o.bands_interpolated files. In my case they seem to be generated without the GW structure.

[Daniele Varsano]

Dear Dhanjit,

unfortunately, I cannot see anything wrong in your report, so it is not easy to spot the problem.
In your report, I can see that GW correction are correctly read, but then the output is empty.
Can you try to rerun reducing the number of bands (e.g. 67-70) and leave empty the BANDS_path field?
Also, please change INTERP_mode= "NN" to INTERP_mode= "BOLTZ"

I do not think this will solve the problem, but let's give a try. If not successful we will need to reproduce your problem and investigate.

Best,
Daniele

[Dhanjit]

Dear Daniele,
I have tried reducing the bands and changed INTERP_mode= "NN" to INTERP_mode= "BOLTZ". Tried it with excluding the band path as well. But, the results are all the same. Could not get the GW bands. Now I am running the PWSCF codes again to see if it reproduces the same error.

[Daniele Varsano]

Dear Dhanjit,
ok let us know. If it does not work, please post your qe input file and pseudo and we will try to reproduce the error to spot the problem.
Best,
Daniele

[Davide Sangalli]

Dear Dhanjit,
from the report you are using version 5.0.1

Can you try either 5.0.4 (it contains just few fixes compared to 5.0.1) or 5.1.2 (it contains also new features).
https://github.com/yambo-code/yambo/wik ... gz-format)

Best,
D.

[Dhanjit]

Dear Daniele,
I have tried running the QE files again, and went through the whole procedure once more. The result remains the same. I am attaching the input files for QE.

[Dhanjit]

Dear Davide ,
Do accept my gratitude for writing back on the post.
Thank you for the suggestion. I'll ask my HPC coordinator to install the latest version of YAMBO to re-run the calculations again.

[Daniele Varsano]

Dear Dhanjit,

please try with a newer release of the code. If the problem persists, we will reproduce the error to spot what's going wrong.

Best,
Daniele