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2:27 AM
0
Q: I am using quantum espresso

Boka Fikadu BantiI want to know how to calculate the band structure and Dos of a thin layer of iron selenide in quantum espresso. How I can fix the input file? is it different from Bulk matter or the same? which parameter I will change?

 
 
5 hours later…
7:14 AM
posted on May 31, 2023

2023/05/31 -- Giovanni Cantele

 
 
3 hours later…
10:11 AM
posted on May 31, 2023

2023/05/31 -- Satyasiban Dash ph19d005

 
10:56 AM
0
Q: How can I calculate DOS and band structure using hybrid potentiel in Quantum espresso?

ENAI FUOSAfter I run the scf calculation with PBE0, I want to use calculation= 'nscf'/ (‘bands’) with PBE0, but this message occurs: Error in routine setup (1): hybrid XC not allowed in non-scf calculations Does any one know how to fix it ? Or how can I calculate the hybrid function band structure and DOS...

 
 
4 hours later…
2:50 PM
posted on May 31, 2023

2023/05/31 -- Giovanni Cantele

 
 
3 hours later…
6:13 PM
posted on May 31, 2023

2023/05/31 -- Satyasiban Dash ph19d005

 

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