[Pw_forum] total projections < 1

[Jiri Houska]

Hello,
thanks Gabriele and Lorenzo for the answers.

I used the file Projections (that is, generated by projwfc.x but  
different from standard output of projwfc.x). I see there also weights  
well below 0.001 (see the short example below).

The Lorenzo's answer (parts of high-energy electrons can be far from  
all atoms) seems most likely to me now (so hopefully it was not my  
mistake :) ).

Regards,
Jiri

      400       1     254
     F    F
     1    1Si     1    0    1
        1       1        0.0007622327
        1       2        0.0002113878
        1       3        0.0000141535
        1       4        0.0000003404
        1       5        0.0003379727
        1       6        0.0012689268
        1       7        0.0000030462
        1       8        0.0003089662
        1       9        0.0021086488
        1      10        0.0004881924
        1      11        0.0240786863
        1      12        0.0003211811
        1      13        0.0001706586
        1      14        0.0004463602
        1      15        0.0000001926
        1      16        0.0000075481
        1      17        0.0005386425
        1      18        0.0023389087















Quoting Gabriele Sclauzero <sclauzer at sissa.it>:

>  From where are you collecting the occupations? From the standard   
> output of projwfc.x or
> from filpdos? You should be aware that in the former case, when   
> writing the "local charge
> decomposition" of each KS eigenstate, the program gives on standard   
> output only
> contributions from atomic orbitals with an overlap (on that state)   
> which is larger than 0.001.
>
> HTH
>
> GS
>
>
>>
>> (1) For low energy states, the sum is sufficiently close to 1.00 (>0.99).
>>
>> (2) However, several states below Fermi level the sum starts to
>> decrease almost monotonously with increasing energy, being around 0.80
>> only for the highest unoccupied state calculated. Please does it
>> indicate a problem, or is it what I have to expect for some reason?
>>
>> Thanks a lot!
>>
>> Jiri Houska
>> Department of Physics
>> University of West Bohemia
>>
>>
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>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
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