[Pw_forum] summation of total PDOS does not matches the Total DOS

[Gabriele Sclauzero]

Dimpy Sharma wrote:
> 
> Hi quantum espresso users,
> 
> The summation of all the projected  density of states is not matching 
> the total density of states at higher energy.I repeated my calculationby 
> reducing the number of bands. I got a spiiling parameter of 0.0174. My 
> system is Si and H.Can anyone please tell me , where can I get some 
> refrences about the spilling parameter .I used the following parameters

The best source of information is to look inside the code. For instance:

[sclauzer at hg1 espresso-4.1.2]$ grep spilling PP/*.f90
PP/projwfc.f90:  ! calculates Lowdin charges, spilling parameter, projected DOS
PP/projwfc.f90:     ! The spilling parameter measures the ability of the basis provided by
PP/projwfc.f90:     ! The spilling parameter measures the ability of the basis provided by
PP/projwfc.f90:     ! The spilling parameter measures the ability of the basis provided by

and inside the file you'll find the reference:
...
      psum = SUM(charges(:,:,:)) / nelec
      WRITE( stdout, '(5x,"Spilling Parameter: ",f8.4)') 1.0d0 - psum
      !
      ! Sanchez-Portal et al., Sol. State Commun.  95, 685 (1995).
      ! The spilling parameter measures the ability of the basis provided by
      ! the pseudo-atomic wfc to represent the PW eigenstates,
      ! by measuring how much of the subspace of the Hamiltonian
      ! eigenstates falls outside the subspace spanned by the atomic basis
      !
      DEALLOCATE (charges)
...


HTH

GS

>   etot_conv_thr = 1.D-4
>    forc_conv_thr = 1.D-3
>            nstep = 600
>           wf_collect = .true
> 
>        ecutwfc = 40
>       ecutrho = 160.0
>    diagonalization ='david'
>         mixing_mode = 'plain'
>            conv_thr = 1.0d-6
>         mixing_beta = 0.3
> 
> Thanks and regards
> 
> Dimpy
> 
> UCC,Ireland
> 
> 
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| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
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