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Posted: **Fri Aug 16, 2024 7:52 am**

I fitted the dielectric from GW calculation to get the fitting parameters of mBSE (AEXX and HFSCREEN), then I tried to use the fitted parameters to perform a ground state calculation. However, the job gives an error (Stress not implemented) right before writing the first ionic step.

INCAR

Code: Select all

LREAL = False         
ISTART = 1           
NCORE= 16              
        
ISIF   =  2           
IBRION =  -1           
LMAXMIX = 4           
ISMEAR =  0           
SIGMA  =  0.02        
LASPH = True          
ALGO =Normal
PREC =Normal       
ENCUT = 350           
NELM = 1   
EDIFF = 1E-8 
NSW    =  0           

LHFCALC   = .TRUE. 
LMODELHF  = .TRUE. 
AEXX      = 0.48
HFSCREEN  = 1.17             

LSORBIT = .TRUE.
LNONCOLLINEAR = TRUE  
SAXIS =  0 0 1 
GGA_COMPAT = False

#Output
LWAVE  = .TRUE.       
LCHARG = .TRUE.       
LORBIT = 11           
NEDOS = 3000

Posted: **Fri Aug 16, 2024 10:09 am**

I tried:
Different Algo
Different time
Different IBROIN
Different NELM and NSW
EDIFFG=- value to apply stress criterion.

All gave the same error.

Please, advise!

Thank you.

Posted: **Fri Aug 16, 2024 1:53 pm**

The solution to this error was to change ISIF=2 to ISIF=0 since ISIF should be 0 if LHFCALC=True.

However, running the mBSE job stops at ( BSE calculating oscillator strength) with no error and without writing wavefunctions or oscillator strength.
Also, trying to run BSE after a GW calculation gave the same error.

Thank you,
Basant

Posted: **Fri Aug 16, 2024 5:07 pm**

Thanks for posting the solution here.
We saw your other post and will look into the problem.

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