[ERROR] STOP signal received while in :[04] Dipoles

[Shen Hong]

Dear developers:
I was trying to calculate quasi-particle band structure following tutorials on your website. Everything goes fine with you example hBN. But when I try it with my own structure, following errors occured when calculating exchange self energy:

Code: Select all

 <---> [01] CPU structure, Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.04] K-grid lattice
 <---> Grid dimensions               :  8   8   8
 <---> [02.05] Energies [ev] & Occupations
 <---> [03] Transferred momenta grid
 <---> [MEMORY] Alloc bare_qpg( 625.6920Mb) TOTAL:  646.3990Mb (traced)  8.060000Mb (memstat)
 <01s> [04] Dipoles
 <01s> [DIP] Checking dipoles header
 <01s> [WARNING] DIPOLES database not correct or not present
 <01s> [WARNING]Allocation attempt of DIP_iR of zero size.
 <01s> [WARNING]Allocation attempt of DIP_P of zero size.
 <01s> [WARNING]Allocation attempt of DIP_v of zero size.
 <01s> [x,Vnl] computed using 180 projectors
 <01s> [WARNING] [x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file
 <21s> [DIP] Writing dipoles header

[ERROR] STOP signal received while in :[04] Dipoles
[ERROR] File ./a//ndb.dipoles_fragment_1; Variable DIP_iR_k_0001_spin_0001; NetCDF: HDF error

The input file for yambo gw_ppa.in is exactly the same as in you totutial. I'm not sure what went wrong. Any suggestions would be appreciated.
Thanks in advance.

[Daniele Varsano]

Dear Shen Hong,
most probably the input file needs to be modified according to your system.
Can you post your r_setup and the input you are using?
In order to upload files, you need to rename with an allowed suffix (e.g. .txt).

Best,
Daniele

[Shen Hong]

Dear Daniele:
Thank you for your immediate reply.
I checked my input file and restart my job with some parameters changed. It turns out that i have include too little bands for calculation. I enlarged BndsRnXp parameter and the problem is gone. It works smoothly now!
Thank you!