spn density problem

[Marcella Iannuzzi]

Hi,

compile it, then run it without any input and you get the following hints:

Usage: cubecruncher.x -i input.cube -o output.cube [options]                
   

                                                                           
     

         transforms 'input.cube' into 'output.cube' doing                  
     

         transformations based on the specified options.                   
     

         The following options are available and can normally              
     

         be combined:                                                      
     

                                                                           
     

  -xyz coords.xyz         : merge in a xyz coordinate file                 
     

                               (e.g. for VMD usage)                        
     

  -subtract min.cube      : subtract min.cube from input.cube              
     

  -center {#|geo|point}   : #=1..Natom center the cube around atom #       
     

                            geo        center the cube so that the cell    
     

                               boundaries are as far as possible from the  
     

                               molecule                                    
     

                            point      center around a fixed point         
     

  -fold                   : fold atoms inside the box defined by the cube  
     

  -point x y z            : coordinates of the center point                
     

  -foldsmart              : idem, but place hydrogens near heavier atoms   
     

  -stride #               : reduces resolution writing grids with stride # 
     

  -multiply #             : multiply all values of cube by the given 
factor     

  -1d_profile dir delta   : compute the profile along the cartesian axis 
dir    

                           and a smoothed profile with smoothing interval 
delta 

  -slice h1 h2 h3         : extract the values of the cube slice at height 
h#,  

                            along the cartesian axis #, if h#/=0,          
     

                            reads three reals, takes the first /=0         
     

  -iso l1 l2 l3           : compute the isosurface at level l#, recording 
height

                            along the axis #, if l#/=0,                    
     

                            reads three reals, takes the first /=0         
     

  -iso_delta_grid  delta  : step of the regular grid to output the 
iso-surface  

  -isocurrent W           : correct the iso-density surface to approximate 
the  

                            iso-current surface, where                     
     

                             I(z) \propto 
rho(z)*exp(alpha*W*sqrt(ES-pot(z)))   

                            The ES-pot cube must be loaded                 
     

  -espot                  : assign ES-pot values to the calculated 
iso-surface  

                            The ES-pot cube must be loaded                 
     

  -espot_cube             : name cube file of the electrostatic potential  
     

  -help                   : print this message                             
     

  -v                      : print a version string  


On Tuesday, June 16, 2015 at 9:51:32 AM UTC+2, Rizwan Nabi wrote:
>
> Hi CP2K users and developers
> I am trying to do geometry optimization of my complex system and after 
> obtaining SPIN_DENSITY_CUBE FILE, the spin density is shifted away from 
> complex itself only a part of the spin density is retained on the central 
> metal ion. Is there any problem with my input file? Any solution to the 
> issue? 
> Here I am attaching my input file and snapshot of the spin density plot.
>
>
> Regards
>
>
> Rizwan
>
>
>
>
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