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Wave function failed kinetic energy check

PostPosted: Wed May 22, 2019 7:08 am
by 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

Re: Wave function failed kinetic energy check

PostPosted: Wed May 22, 2019 7:13 am
by 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

Re: Wave function failed kinetic energy check

PostPosted: Thu May 23, 2019 1:40 am
by Fan_Wang
Thanks a lot! It works!

best regards,

Fan

Pablo_Lopez_Rios wrote:Hi Fan,

Try setting:

Code: Select all
cusp_correction : F
use_gpcc : T

in the input file, and see if that works.

Best,
Pablo