charged solid

[Vladimir Rybkin]

Dear Xiaoming,

the charge should be integer (-1) rather than real (-1.0). Newer versions 
of CP2K will actually generate an error. I believe your version ignores the 
improper input and uses the default, which is 0.

Yours,

Vladimir

пятница, 23 февраля 2018 г., 15:52:57 UTC+1 пользователь Xiaoming Wang 
написал:
>
> Hello,
>
> I am doing a charged calculation on solid Ne with CHARGE -1.0. However, in 
> the output the total charge from Hirshfield analysis is 0. And the total 
> energy is the same as that of neutral system. What's going wrong?
>
> My input
>
> &GLOBAL                                             
>
>   PROJECT_NAME neon 
>
>   RUN_TYPE ENERGY                                    
>
>   PRINT_LEVEL MEDIUM                                
>
> &END GLOBAL                                         
>
> &FORCE_EVAL                                         
>
>   METHOD QS
>
>   &DFT                                              
>
>     BASIS_SET_FILE_NAME BASIS_MOLOPT                
>
>     POTENTIAL_FILE_NAME GTH_POTENTIALS            
>
>     CHARGE -1.0
>
>     ROKS                                      
>
>     &MGRID                                          
>
>       CUTOFF 1000 
>
>     &END MGRID                                      
>
>     &XC                                             
>
>       &XC_FUNCTIONAL PBE                            
>
>       &END XC_FUNCTIONAL                            
>
>     &END XC                                         
>
>     &SCF                                            
>
>       MAX_SCF 20                                    
>
>       EPS_SCF 1.0e-6   
>
>       CHOLESKY INVERSE 
>
>       SCF_GUESS ATOMIC                            
>
>       &OT                                           
>
>        ROTATION                                     
>
>        PRECONDITIONER FULL_SINGLE_INVERSE           
>
>        ENERGY_GAP 0.001                             
>
>       &END OT                                       
>
>       &OUTER_SCF                                    
>
>        EPS_SCF 1.0e-6                               
>
>        MAX_SCF 50                                   
>
>       &END OUTER_SCF                                
>
>     &END SCF                                      
>
>   &END DFT                                          
>
>   &SUBSYS                                           
>
>    &CELL
>
>       ABC [angstrom] 8.924 8.924 8.924
>
>       ALPHA_BETA_GAMMA [deg] 90 90 90     
>
>       PERIODIC XYZ                        
>
>       SYMMETRY CUBIC               
>
>     &END CELL                             
>
>     &TOPOLOGY                             
>
>      COORD_FILE_FORMAT XYZ                
>
>      COORD_FILE_NAME input.xyz            
>
>     &END TOPOLOGY                         
>
>     &KIND Ne                               
>
>       ELEMENT Ne                          
>
>       BASIS_SET DZVP-MOLOPT-SR-GTH              
>
>       POTENTIAL GTH-PBE-q8 
>
>     &END KIND                             
>
>   &END SUBSYS                             
>
> &END FORCE_EVAL 
>
>
>
>
> Best,
>
> Xiaoming Wang
>
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