[CP2K-user] [CP2K:22198] Abnormal force when use r2SCAN functinal to calculate single point

[liu wei]

Dear developers and users, 

I use the CP2K to calculate the single point in the DP-GEN activate 
learning process. 
Detail information are as shown blew:
r2SCAN functional, TZVP-MOLOPT-SCAN-GTH basis set, GTH-SCAN potential, 
CUTOFF: 1000 ray, REL_CUTOFF: 50 ray.
But it seem the force is abnormal high. 
When I use the same parameters to calculate by vasp, the force is behaving 
normally.
BTW., I also use the same parameters to run AIMD by CP2K, the force is also 
normal.
So what happened? Converges to an unstable wave function?
The attachment is input file and output file.

Looking forward to your reply!

=======================================================
  CP2K  (单位: eV/Angstrom, transformed from hartree/bohr)
=======================================================
  原子数: 298
  力的模 最大值: 19.573561  (原子   2, fx=-18.041847, fy=+0.528236, fz=+7.572121)
  力的模 最小值: 0.784510  (原子 293, fx=+0.312349, fy=+0.530290, fz=-0.486503)
  力的模 平均值: 10.063743

=======================================================
  VASP  (单位: eV/Angstrom)
=======================================================
  原子数: 298
  力的模 最大值: 3.659353  (原子 223, fx=-2.162021, fy=-0.971786, fz=+2.787859)
  力的模 最小值: 0.126453  (原子 128, fx=+0.123854, fy=-0.016994, fz=-0.019022)
  力的模 平均值: 1.091464

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