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Posted: **Wed Nov 30, 2016 5:20 pm**

Hi, In HSE hybrid functional calculations, the change in the DMP energy is much less than EDIFF, but the loop keeps going.

What determines when the loop stops?

For example I see output for a run with EDIFF at default (10^-4):

Code: Select all

         N     E                     dE            rms(c)
   ROT:  1  -0.109768752806E+03    0.18563E-03    0.406E-03
   ROT:  2  -0.109768752958E+03   -0.15218E-06    0.235E-03
 gam= 0.382 g(H,U,f)=  0.414E-02 0.562E-07 0.129E-20 ort(H,U,f) =-0.283E-02 0.312E-07-0.267E-21
DMP:  38    -0.105070037008E+03    0.11270E-04   -0.12250E-02  7200   0.414E-02-0.283E-02
         N     E                     dE            rms(c)
   ROT:  1  -0.109768576475E+03    0.17633E-03    0.349E-03
   ROT:  2  -0.109768576617E+03   -0.14214E-06    0.208E-03
 gam= 0.382 g(H,U,f)=  0.417E-02 0.265E-07 0.764E-21 ort(H,U,f) =-0.297E-02 0.466E-08-0.840E-21
DMP:  39    -0.105070056006E+03   -0.18998E-04   -0.12134E-02  7200   0.417E-02-0.297E-02

Posted: **Thu Sep 12, 2024 6:54 am**

Hi,

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What terminates the cycle for hybrid HSE run?

What terminates the cycle for hybrid HSE run?

Re: What terminates the cycle for hybrid HSE run?