Errors for the band interpolation

[Tianshu]

Dear developers,

I want to plot the band structures with ypp, but there are some errors. When I finished my GW calculation, I used "ypp -s b ypp.in" and changed the relates parameters as following,

Code: Select all

#                                                           
#                                                           
# Y88b    /   e           e    e      888~~\    ,88~-_      
#  Y88b  /   d8b         d8b  d8b     888   |  d888   \     
#   Y88b/   /Y88b       d888bdY88b    888 _/  88888    |    
#    Y8Y   /  Y88b     / Y88Y Y888b   888  \  88888    |    
#     Y   /____Y88b   /   YY   Y888b  888   |  Y888   /     
#    /   /      Y88b /          Y888b 888__/    `88_-~      
#                                                           
#                                                           
#             GPL Version 4.1.3 Revision 76                 
#                      Serial Build                         
#               http://www.yambo-code.org                   
#
electrons                    # [R] Electrons (and holes)
bnds                         # [R] Bands
cooIn= "rlu"                 # Points coordinates (in) cc/rlu/iku/alat
BANDS_steps= 100             # Number of divisions
% INTERPGrid
-1 |-1 |-1 |                             # Interpolation BZ Grid
%
ShellFac= 20.00000           # The bigger it is a higher number of shells is used
shell is used
GfnQPdb= "E < gw/ndb.QP"     # [EXTQP G] Database
GfnQP_N = 1
%QPkrange                    #  generalized Kpoint/Band indices
 1 | 75|  14| 24|
%
%BKpts                       # K points of the bands circuit
0.00000 |0.00000 |0.00000 |
0.00000 |0.50000 |0.00000 |
-.33330 |0.66667 |0.00000 |
0.00000 |0.00000 |0.00000 |
%

However, the report files have some errors like,

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


 <---> [01] CPU structure, Files & I/O Directories
 <---> [02] Y(ambo) P(ost)/(re) P(rocessor)
 <---> [03] Core DB
 <---> :: Electrons             : 18.00000
 <---> :: Temperature       [ev]: 0.000000
 <---> :: Lattice factors [a.u.]:  5.97756   5.17672  38.66202
 <---> :: K points              :  75
 <---> :: Bands                 :  60
 <---> :: Symmetries            : 12
 <---> :: RL vectors            : 225887
 <---> [04] K-point grid
 <---> :: Q-points   (IBZ):  75
 <---> :: X K-points (IBZ):  75
 <---> [05] CORE Variables Setup
 <---> [05.01] Unit cells
 <---> [05.02] Symmetries
 <---> [05.03] RL shells
 <---> [05.04] K-grid lattice
 <---> [05.05] Energies [ev] & Occupations
 <---> [06] Interpolation tool
 <---> [06.01] Loading special Points for the HCP lattice
 <---> [06.02] External/Internal QP corrections
 <---> [WARNING]Wrong serial number for ./gw/ndb.QP
 <---> E<gw/ndb.QP[ E-E PPA: 27.21138 XG: 231 Xb:   1   50 Scb:   1   50]
 <---> [QP_ctl (Nearest K-pt)] Kpts covered exactly  [o/o]: 100.0000
 <---> [06.03] Interpolation@work: Circuit

[ERROR] STOP signal received while in :[06.03] Interpolation@work: Circuit
[ERROR] YPP cannot interpolate more than 20 bands. Reduce bands range

So my band number setting is not out of range, but the code prompts an error.
I find another post which has similar problem, viewtopic.php?f=9&t=1281. But the proposed solution doesn't seem to work for me.
I also upload an attachment including gw files and ypp input. Thank you for your help and suggestions.

Best regards,
Tianshu

[Daniele Varsano]

Dear Tianshu,
it seems that the attached file are missing, or at least I can't see them.
From the ypp.in you posted it seems you are using a 4.1 version of Yambo, this is quite old and not maintained anymore.
Can you try to repeat your calculations using a more recent version? In the case, you are already using a recent version of yambo and just an old input,
I suggest you generate the input by scratch as the problem seems related that some variable is not read correctly.
Best,
Daniele

[Tianshu]

Dear Daniele,

According your suggestion, I found I used yambo-4.3.2 to run a old ypp input, which was produced by yambo-4.1. So I reproduced a new ypp input and it can run well. Thank you!

Best regards,
Tianshu Li