[CP2K-user] resp calculation for find charge of MD input

[shabnam borji]

dear cp2k users,


Can you please explain me what is &CHARGE section in MD input?


I'm running resp calculation to find the charge of atoms in my unit cell by 
use of &CONSTRAINT keyword 

&CONSTRAINT .TRUE.

EQUAL_CHARGES

ATOM_LIST ..

&END

but run killed with this error


!-----------------------------------------------------------------------------!


*******************************************************************************

* ___ *

* / \ *

* [ABORT] *

* \___/     CPASSERT failed *

* | *

* O/| *

* /| | *

* / \ qs_resp.F:743 *

*******************************************************************************



===== Routine Calling Stack ===== 


7 build_atom_list

6 init_resp

5 resp_fit

4 qs_scf_post_charges

3 scf_post_calculation_gpw

2 qs_energies

1 CP2K


Best regards
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