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Posted: **Thu Apr 13, 2023 10:29 am**

Dear expert and users,

I am performing single shot-GW calculation on 3 computing nodes. The calculations are being performed with VCA.

The calculation for all NQ points finished (took almost 48 hours) but calculation are now stuck/hang at "resolving degeneracies of screened two electron integrals" part which is running from more than 50 hours (adding to ~100 hours). I would be grateful if someone can help me with this problem. Below is the INCAR file attached.

Thankyou

Code: Select all

ENCUT  =  400
KPAR   = 3         
ISMEAR =  0          
SIGMA  =  0.01        
EDIFF  =  1E-08       
LNONCOLLINEAR = .TRUE.
LSORBIT       = .TRUE.
LMAXMIX       = 4

ALGO      = EVGW0   
ENCUTGWSOFT = 300
NELMGW    = 1    
NOMEGA    = 50    
NBANDS  = 240

Posted: **Thu Apr 13, 2023 11:11 am**

Dear asif_ali28,

Could you please provide all the relevant input and output files for your calculation according to the forum guidelines.
After the calculation of the screened potential the self-energy is calculated, which can take time.
Have you tired running this calculation with a smaller number of k-points?

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