problems with section CENTER of the input file

Rizwan Nabi rizwan... at gmail.com
Fri Jun 12 07:02:39 UTC 2015


 
Dear cp2k developers and users

When I am trying do a SCRF computation, a strange INPUT error troubled me.
The program warns we to add a paramater named WEIGHT_TYPE for CENTER
section of the SCRF part, but in fact no paramater called WEIGHT_TYPE
can be found in the SCRF part of the input manual, and when I add the
WEIGHT_TYPE keyword to the input file, the program give a input_parsing
error.
I am getting following error.

************************************************************************
*** 15:43:29 ERRORL2 in input_section_types:section_vals_val_get ***
*** processor 0 :: err=-300 section CENTER does not contain keyword ***
*** WEIGHT_TYPE ***
************************************************************************


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

7 cp_ddapc_create
6 cp_ddapc_init
5 qs_env_update_s_mstruct
4 qs_energies_init_hamiltonians
3 qs_energies_scf
2 qs_forces
1 CP2K
CP2K| section CENTER does not contain keyword WEIGHT_TYPE
CP2K| Abnormal program termination, stopped by process number 0


Below is the required input section CENTER,
&SCRF
&SPHERE
RADIUS 1
&CENTER
ATOM_LIST 1 2 3 4 55 56 57 106 107 108 157 158 159 210 211 212 261 262 263
FIXED T
WEIGHT UNIT
&END CENTER
&END SPHERE
&END SCRF

Is there any solution to the said problem?

Regards 

Rizwan




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