[CPMD-list] Wannier orbital calculation

[Christel Nonnenberg]

Dear Rongjian,
if you have an optimized wavefunction and coordinates yet, you could use :
 &CPMD 
   MOLECULAR DYNAMICS
   RESTART WAVEFUNCTION COORDINATES LATEST
   MAXSTEP
     1
   DIPOLE DYNAMICS WANNIER SAMPLE
     1
 &END   

The number after the DIPOLE DYNAMICS WANNIER SAMPLE gives 
the number of steps after which the wanniers are written. 
As you just do one step of the molecular dynamics calculation this is of 
course one in this case. If you do not specify the wanniers, that should be 
written, with the keyword :
 &CPMD
 .....
   WANNIER WFNOUT LIST
     <number of wanniers>
     <list of wanniers>

.....
 &END
you will find the wanniers in the WANNIER_CENTER file or in the IONS+CENTERS 
together with the atomic positions. 
You could convert this information by a small program to plot them e.g. as 
helium atoms together with the atoms of your system. 
In my experience this is not always helpfull as it is not so concise:-). If 
you know the numbers of the wanniers you are especially interested in you can 
plot them as mentioned above and you will get some files WANNIER_1.<nr.>. 
These can be converted to the cube-file-format with the cpmd2cube-program, 
which can be downloaded from the cpmd page.
Perhaps this way might do it for you.
Good luck!

christel