[CPMD-list] Energy Bands

[Thierry Deutsch]

Hi everybody,

   To calculate a band structure with CPMD,
You first calculate the correct density for your system with 
a Monkhorst-Pack Mesh.

Then you use :
OPTIMIZE WAVEFUNCTIONS 
with MAXSTEP 1 (no self-consistency)
and RESTART DENSITY.

In the section KPOINTS, you should use for instance a bcc:
   KPOINTS BANDS
        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

You say that you want 51 points from (0,0,0) and (0,0,1) and 
so on.
The last line with many zeros is to stop.

If the memory of your computer is not enough, you can add in 
the line KPOINTS the option BLOCK=50 that means you want to
have only 50 kpoints in memory.
This options worked some times ago.

Bye,
                Thierry Deutsch

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Thierry Deutsch                                                        
Laboratoire de simulation atomistique (L_Sim)
DRFMC/SP2M                                      Tél:(33) 04 38 78 34 06
C.E.A.Grenoble                                  Fax:(33) 04 38 78 51 97
17, Avenue des Martyrs                           mailto:TDeutsch at cea.fr
38054 GRENOBLE CEDEX 9 FRANCE              http://www-drfmc.cea.fr/SP2M
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