[Wannier] Supercell size, b vectors or something else

[Jonathan Yates]

On 7 Aug 2012, at 13:05, Nicola Marzari wrote:

> 
> 
> Please report back, and we'll take it from there. If by any chance
> the strategy above does not work, maybe you could try to also remove
> one layer of carbon atoms, and the associated projections, and see what 
> you get (and you could try this also for your current case of sp2 and
> p_z projections).

Jeil,

I actually set such a calculation running this morning to see if I could reproduce the behaviour - so I may as well report what I found. This was example10 with one layer removed, the frozen window set to just above the fermi level, c set to 20Ang, and nothing else changed. Unfortunately (or fortunately!?) it didn't show the same problem. If you could narrow down the differences between this calculation and yours that would be very helpful.

Jonathan 


 Initial State
  WF centre and spread    1  (  0.357311,  1.841118,  5.000000 )     0.62156233
  WF centre and spread    2  (  0.357308,  0.618880,  5.000000 )     0.62156718
  WF centre and spread    3  (  1.415802,  1.230002,  5.000000 )     0.62156719
  WF centre and spread    4  (  0.710140,  1.230000,  5.000000 )     0.93142246
  WF centre and spread    5  (  0.000000,  0.000000,  5.000000 )     0.93142102
  Sum of centres and spreads (  2.840561,  4.920000, 25.000000 )     3.72754017
 
      0     0.373E+01     0.0000000000        3.7275401687      14.98  <-- CONV
        O_D=      0.1563862 O_OD=      0.8099470 O_TOT=      3.7275402 <-- SPRD

 Final State
  WF centre and spread    1  (  0.355069,  1.845002,  5.000000 )     0.56197082
  WF centre and spread    2  (  0.355069,  0.614997,  5.000000 )     0.56197080
  WF centre and spread    3  (  1.420284,  1.230000,  5.000000 )     0.56197078
  WF centre and spread    4  (  0.710140,  1.230000,  5.000000 )     0.93142129
  WF centre and spread    5  (  0.000000,  0.000000,  5.000000 )     0.93141990
  Sum of centres and spreads (  2.840562,  4.919998, 25.000000 )     3.54875359
 
         Spreads (Ang^2)       Omega I      =     2.761206961
        ================       Omega D      =     0.008571287
                               Omega OD     =     0.778975344
    Final Spread (Ang^2)       Omega Total  =     3.548753591
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