[CPMD-list] Visualization of CPMD output properties

[Dai Ling]

Dear Sirs:

I have some question on visualization of CPMD output properties.

1. For the TRAJECTORY file, I have seen there is a perl script in the FAQ to transfer it to other formats. However, I don't know how to use the perl scripts. Or is there any other method to transfer TRAJECTORY file to .cube or .pdb file?

2. For the MOVIE file, which software can visualize it?

3. I tried to get density & band structure of Tantulum. I got DENSITY & ENERGYBANDS files. Which software can visualize the ENERGYBANDS file?

4. For item 3, I have installed cpmd2cube. It works well on transfering WANNIER file. However,when I use it to transfer DENSITY file, it fails with information:

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

.read input file ... done                                 
I think you stored a density (sum^2 =  0.85220979E-02)    
ERROR in file DENSITY                                     
Wannier-functions stored as density, you can not          
   create a cube-file with the wavefunction         

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

I am confusing because in my input file there is no command for Wannier function.

The input file for item 3 & 4 is shown below. The pseudopotential for TA is created by fhi98PP.

Any advice will be highly appreciated. Thanks in advance!

Scott

Input file:

&CPMD                                    
   OPTIMIZE WAVEFUNCTION                 
   FREE ENERGY FUNCTIONAL                
   LANCZOS DIAGONALIZATION               
   LANCZOS PARAMETERS N=1 ALL            
       50      8   0    1.D-8            
   TROTTER FACTOR                        
       0.001                             
   BOGOLIUBOV CORRECTION                 
   CONVERGENCE                           
       5.D-5   5.D-4                     
   ELECTRON TEMPERATURE                  
       300.D0                            
   MAXSTEP                               
       1                                 
   ENERGYBANDS                           
&END                                     
&SYSTEM                                  
  SYMMETRY                               
       BCC                               
  POINT GROUP                            
       AUTO                              
  SCALE       

  TESR                                                          
       10                                                       
  ANGSTROM                                                      
  CELL                                                          
       3.3062  1.0  1.0          0.0  0.0  0.0                  
  SPHERICAL CUTOFF                                              
       63.                                                      
  density cutoff energy                                         
       6820                                                     
  KPOINTS BANDS block=50                                        
       51   0   0   0      0   0   1             Gamma to H     
       51   0   0   1      0  .5  .5             H to N         
       51   0  .5  .5     .5  .5  .5             N to P         
       51  .5  .5  .5      0   0   0             P to Gamma     
       51   0   0   0     .5  .5   0             Gamma to N     
       51   0   0   1     .5  .5  .5             H to P         
       0    0 0 0  0 0 0                                        
  STATES                                                        
       9                                                        
&END        

&ATOMS                                             
*TA_MT_GIA_BLYP KLEIMAN-BYLANDER REGGIO=1.2        
LMAX=D LOC=P                                       
1                                                  
0.00D0       0.00D0          0.00D0                
&END