Re: [Wien] Continuing: Converging full hybrid calculation

Ok, Thank you Sir. On Fri, 21 Jan 2022 at 01:31, Peter Blaha wrote: > Keep going. DIS is slowly decreasing, > > Difficult cases do not converge in 15 cycles. > Am 20.01.2022 um 19:12 schrieb shamik chakrabarti: > > Dear Prof. Blaha, > > > :DIS are given as > DIS : CHARGE DISTANCE

Re: [Wien] Continuing: Converging full hybrid calculation

Keep going. DIS is slowly decreasing, Difficult cases do not converge in 15 cycles. Am 20.01.2022 um 19:12 schrieb shamik chakrabarti: Dear Prof. Blaha,   :DIS are given as DIS  :  CHARGE DISTANCE       ( 0.1572817 for atom    6 spin 2)      0.0350296 :DIS  :  CHARGE DISTANCE       (

[Wien] Continuing: Converging full hybrid calculation

Dear Prof. Blaha, :DIS are given as DIS : CHARGE DISTANCE ( 0.1572817 for atom6 spin 2) 0.0350296 :DIS : CHARGE DISTANCE ( 0.1670837 for atom6 spin 2) 0.0363429 :DIS : CHARGE DISTANCE ( 0.1545864 for atom6 spin 2) 0.0349665 :DIS : CHARGE DISTANCE