Yambo Community Forum

Dear developers,
I am a new user of Yambo code. I want to obtain the band structure of Si within the GW approximation. The calculation is done successfully. But the following problem occurs when the post processing for the band interpolation is done with the help of ypp.

<---> [01] CPU structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 8.000000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 5.100000 5.100000 5.100000
<---> :: K points : 120
<---> :: Bands : 80
<---> :: Symmetries : 24
<---> :: RL vectors : 2733
<---> [04] K-point grid
<---> :: Q-points (IBZ): 125
<---> :: X K-points (IBZ): 120
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [WARNING]Spatial Inversion not found among the given symmetry list
<---> [05.03] RL shells
<---> [05.04] K-grid lattice
<---> [05.05] Energies [ev] & Occupations
<---> [06] Interpolation tool
<---> [06.01] Loading special Points for the FCC lattice
<---> [06.02] External/Internal QP corrections
<---> E<SAVE/ndb.QP[ E-E PPA E-E PPA: 27.21138 XG: 1 Xb: 1 80 Scb: 1 80]
<---> [dE_from_DB-Nearest K] Exact matches [o/o]: 100.0000
<---> [06.03] Interpolation@work: Circuit
<---> [06.03.01] Special K-points list [rlu]
0.0000000 0.0000000 0.0000000 G
0.9999999 0.9999999 0.0000000 X
0.0000000 0.9999999 0.0000000 L
0.4999999 0.9999999 -0.5000000 W
-0.7499999 0.7499999 0.0000000 K
-0.7499999 0.7499999 0.0000000 U

[ERROR] STOP signal received while in :[06.03.01] Special K-points list [rlu]
[ERROR]No points given in input
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0.

The input file(ypp.in) looks like as follows


electrons # [R] Electrons (and holes)
bnds # [R] Bands
INTERP_mode= "NN" # Interpolation mode (NN=nearest point, BOLTZ=boltztrap aproach)
cooIn= "rlu" # Points coordinates (in) cc/rlu/iku/alat
cooOut= "rlu" # Points coordinates (out) cc/rlu/iku/alat
% BANDS_bands
3 | 8 | # Number of bands
%
% INTERP_Grid
-1 |-1 |-1 | # Interpolation BZ Grid
%
INTERP_Shell_Fac= 20.00000 # The bigger it is a higher number of shells is used
CIRCUIT_E_DB_path= "none" # SAVE obtained from the QE `bands` run (alternative to %BANDS_kpts)
BANDS_path= "" # BANDS path points labels (G,M,K,L...)
BANDS_steps= 10 # Number of divisions
#BANDS_built_in # Print the bands of the generating points of the circuit using the nearest internal point
GfnQPdb= "E < SAVE/ndb.QP" # [EXTQP G] Database
GfnQP_N= 1 # [EXTQP G] Interpolation neighbours
% GfnQP_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP G] E parameters (c/v) eV|adim|adim
%
GfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP G] Z factor (c/v)
GfnQP_Wv_E= 0.000000 eV # [EXTQP G] W Energy reference (valence)
% GfnQP_Wv
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (valence) eV| 1|eV^-1
%
GfnQP_Wv_dos= 0.000000 eV # [EXTQP G] W dos pre-factor (valence)
GfnQP_Wc_E= 0.000000 eV # [EXTQP G] W Energy reference (conduction)
% GfnQP_Wc
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (conduction) eV| 1 |eV^-1
%
GfnQP_Wc_dos= 0.000000 eV # [EXTQP G] W dos pre-factor (conduction)
%BANDS_kpts # K points of the bands circuit
%
| %BANDS_kpts # K points of the bands circuit
0.00000 |0.00000 |0.00000|
0.00000 |0.50000 |0.50000|
0.50000 |0.50000 |0.50000|
| %

Regards,
Bramha

Dear Bramha,
Welcome to Yambo. Please add your signature with your name and affiliation in your user profile, this is a rule of the forum.
Actually, from the copy-paste of your input file, there are two "|" symbol at the beginning and the end of the %BANDS_kpts name list, and I think this prevents the code to correctly read the input. Remove the two | symbol and see if it fixes the problem.
Best,
Daniele

Dear Daniele,
Thank you for your quick reply. By following your suggestion, I could fix the problem.

Regards,
Bramha