The ABINIT Users Mailing List ( CLOSED )

[kdelaney@mrl.ucsb.edu]

Dear all,

I am experiencing a problem when using PAW potentials with multiple datasets. 
When  I attempt to chain a non-SCF calculation onto an SCF calculation for 
computing DoS or band structures, the valence density appears to be 
initialized correctly (from disk) but PAW-specific data, such as the on-site 
density matrix, seem to be incorrectly initialized.  Here is an example 
output:

DATASET 1
...
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be equal...
Compensation charge over spherical meshes =     10.157260215154933
Compensation charge over fine fft grid    =     10.157301331407584

==== Results concerning PAW augmentation regions ====
...
NON-SYMMETRIZED (augmentation) waves occupancies Rhoij:
Atom #  1 - Density component 1
1.05237   1.32841   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000 
  
0.
     02365   0.01860  -0.00528  -0.01240 ...
...

DATASET 2
...
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be equal...
Compensation charge over spherical meshes =      8.618410685406648
Compensation charge over fine fft grid    =      2.475086853416292

==== Results concerning PAW augmentation regions ====
...
NON-SYMMETRIZED (augmentation) waves occupancies Rhoij:
Atom #  1 - Density component 1
1.00000   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000 
  
0.
     00000   0.00000   0.00000   0.00000 ...
...

The result is an unphysical band structure and DoS. Maybe there is some input 
parameter for reading this extra information?

Thank you.

Kris Delaney.