No issue in o.bands_interpolated

[WEIW]

Dear developers,
When I interpolate band with GW correction after GW calculation, there are no issue in both o.bands_interpolated_up and o.bands_interpolated_dn.
In QE calculation,I set spin-polarized calculation without considering SOC.
the ypp_band.in is following:

Code: Select all

electrons                        # [R] Electronic properties
bnds                             # [R] Bands
INTERP_mode= "BOLTZ"                # Interpolation mode (NN=nearest point, BOLTZ=boltztrap aproach)
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
   21 | 25 |                         # Number of bands
%
INTERP_Shell_Fac= 20.00000       # The bigger it is a higher number of shells is used
GfnQPdb='E < ./allbz/ndb.QP'
INTERP_NofNN= 1                  # Number of Nearest sites in the NN method
CIRCUIT_E_DB_path= "none"        # SAVE obtained from the QE `bands` run (alternative to %BANDS_kpts)
BANDS_path= ""                   # 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
PROJECT_mode= "none"             # Instruct ypp how to project the DOS. ATOM, LINE, PLANE.
%BANDS_kpts                      # K points of the bands circuit
0 |0| 0 
0.333 |0.333 |0
0 |0.5 | 0
%

When I excute ypp, the output is following:

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 <---> [01] MPI/OPENMP structure, Files & I/O Directories
 <---> [02] Y(ambo) P(ost)/(re) P(rocessor)
 <---> [03] Core DB
 <---> :: Electrons             ::  45.00000
 <---> :: Temperature       [ev]::  0.000000
 <---> :: Lattice factors [a.u.]::   6.38867   5.53275  38.19067
 <---> :: K points              ::  12
 <---> :: Bands                 ::  200
 <---> :: Symmetries            ::  12
 <---> :: RL vectors            ::   421881
 <---> [04] K-point grid
 <---> :: Q-points   (IBZ)::  12
 <---> :: X K-points (IBZ)::  12
 <---> [05] CORE Variables Setup
 <---> [05.01] Unit cells
 <---> [05.02] Symmetries
 <---> [05.03] Reciprocal space
 <---> [05.04] K-grid lattice
 <---> Grid dimensions      :   9   9
 <---> [05.05] Energies & Occupations
 <---> [05.05.01] External/Internal QP corrections
 <---> E<./allbz/ndb.QP[ PPA@E  27.21138 = XG 753 = Xb 1-200 = Scb 1-200]
 <---> [dE_from_DB-Nearest K] Exact matches  [o/o]:  100.0000
 <---> [QP_apply] Action to be applied: E<./allbz/ndb.QP[ PPA@E  27.21138 = XG 753 = Xb 1-200 = Scb 1-200]
 <---> [05.05.01.01]  QP corrections report
 <---> [06] Interpolation tool
 <---> [06.01] Special Points for the HCP lattice
 <---> [06.02] Circuit analyzer/generator
 <---> Number of Q/K-points in the circuit ::   46
 <---> Circuit path         ::  G
 <---> [06.03] Interpolation@work: Circuit
 <---> [INTERPOLATION] Number of shells:  151
 <---> Interpolation@E_K_PATH (star) |########################################| [100%] --(E) --(X)
 <---> Interpolation@E_K_PATH (H fill) |########################################| [100%] --(E) --(X)
 <---> Interpolate@E_K_PATH Fourier |########################################| [100%] --(E) --(X)
 <---> [INTERPOLATION@E_K_PATH] Errors: Max, Avg, Avg_rel =   3.38628888E-06  4.14422459E-07  8.34004954E-03
 <---> Interpolate@E_K_PATH Fourier |########################################| [100%] --(E) --(X)
 <---> [06.04] Fermi Levels
 <---> Fermi Level  (BUILT-in bands) [eV]:  0.139841
 <---> [06.05] Bands output
 <---> Generating output for interpolated bands
 <---> [07] Timing Overview
 <---> [08] Memory Overview
 <---> [09] Game Over & Game summary

How do I solve this problem?

[Davide Sangalli]

Dear LIU Hongling,
I do not understand which is the issue here.

Best,
D.

P.S.: the list of k-points in the input should be corrected as below
Not sure if this have any impact ...

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%BANDS_kpts                      # K points of the bands circuit
0.0 | 0.0 | 0.0 |
0.333 |0.333 | 0.0 |
0.0 | 0.5 | 0.0 |
%

[WEIW]

Dear developer,
Thanks for your quick reply. First, sorry about that I don't express my question clearly. then my question is that there is no data in o.bands_interpolated. And I also followed your suggestions but it doesn't work.
the output is attached.

[Daniele Varsano]

Dear Liu,
can you also post the report file? r_electrons_bnds*

Best,

Daniele

[WEIW]

Dear developer,
I have attached the report file.

Best,

Liu

[Daniele Varsano]

Dear Liu,
actually I do not understand what's hapening here.
Can you try to remove this line from your input:
#OutputAlat= 0.000000

and reduce the number of bands, e.g. 20 | 26

and see if it works?

Best,
Daniele