Ypp band interpolation error

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waynebeibei
Posts: 19
Joined: Fri Nov 25, 2011 2:45 pm

Ypp band interpolation error

Post by waynebeibei » Mon Oct 12, 2020 11:56 pm

Dear all,

I have performed the GW calculations and then run ypp -s b to interpolate the GW band structures.
However, I met the error like:' [06.02] Interpolation@work: Circuit
===================================

[INTERPOLATION] Number of shells: 10

[WARNING]Allocation attempt of delta of zero size.

[WARNING]Allocation attempt of h_mat of zero size.

[WARNING]Allocation attempt of star_2 of zero size.

[WARNING]Allocation attempt of ipiv of zero size.

[ERROR] STOP signal received while in :[06.02] Interpolation@work: Circuit

[ERROR][INTERPOLATION] Error in factorization'.

My ypp.in shows below: '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
1018 | 1028 | # 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= 30 # Number of divisions
#BANDS_built_in # Print the bands of the generating points of the circuit using the nearest internal point
GfnQPdb= "none" # [EXTQP G] Database
%BANDS_kpts # K points of the bands circuit
0.000000| 0.500000| 0.000000|
0.000000| 0.500000| 0.500000|
0.000000| 0.000000| 0.500000|
0.000000| 0.000000| 0.000000|
-0.500000| 0.000000| 0.500000|
-0.500000| 0.500000| 0.500000|
0.000000| 0.500000| 0.000000|
-0.500000| 0.500000| 0.000000|
-0.500000| 0.000000| 0.000000|
0.000000| 0.000000| 0.000000|
0.000000| 0.500000| 0.000000|
%'
Anyone knows the possible reasons?
yanjiaxu@gmail.com
School of Physical and Mathematical Sciences,
Nanyang Technological University,
Singapore 637371

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Davide Sangalli
Posts: 346
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Re: Ypp band interpolation error

Post by Davide Sangalli » Tue Oct 13, 2020 8:43 am

Dear yanjiaxu,

Code: Select all

[INTERPOLATION] Number of shells: 10
is too low. Which version of the code are you using ?
Can you attach the report of the setup and any the file produced during the interpolation run ?

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/

waynebeibei
Posts: 19
Joined: Fri Nov 25, 2011 2:45 pm

Re: Ypp band interpolation error

Post by waynebeibei » Wed Oct 14, 2020 7:17 am

Dear Davide,

My yambo version is 4.5.1.
I think I got the reason. I turn to used more k-points during DFT calculations instead of Gamma point and the error disappears.

Best regards,
Jiaxu Yan
yanjiaxu@gmail.com
School of Physical and Mathematical Sciences,
Nanyang Technological University,
Singapore 637371

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