Wave function failed kinetic energy check

[Fan_Wang]

We frequently run into this "wave function failed kinetic energy check" problem when we are using multi-determinant trial wavefunction in all-electron calculations. An example is attached where 7-determinant trial wavefunction is used. This problem does not show up when pseudopotential is employed. How could this problem be avoided?

with best regards,

Fan

[Pablo_Lopez_Rios]

Hi Fan,

Try setting:

Code: Select all

cusp_correction : F
use_gpcc : T

in the input file, and see if that works.

Best,
Pablo

[Fan_Wang]

Thanks a lot! It works!

best regards,

Fan

Hi Fan,

Try setting:

Code: Select all

cusp_correction : F
use_gpcc : T

in the input file, and see if that works.

Best,
Pablo