[Pw_forum] questions about the results of projwfc.x

[Gabriele Sclauzero]

Dear H*X (???),

     that number is nothing else that the order of that wavefunction in 
the pseudopotential (PP) of the corresponding atom. For instance, in 
your case the Fe PP has 5 (radial) atomic wavefunctions stored in it, 
most likely because semi-core states were included in the valence. To 
understand which wavefunction is which, you should look into the header 
of the PP file. Toward the beginning of the file you should find the 
order of these wavefunctions, like here:

<PP_HEADER>
    0                   Version Number
    Fe                  Element
    US                  Ultrasoft pseudopotential
     F                  Nonlinear Core Correction
  SLA  PW   PBE  PBE    PBE  Exchange-Correlation functional
    16.00000000000      Z valence
  -248.59119665900      Total energy
   0.0000000  0.0000000 Suggested cutoff for wfc and rho
     2                  Max angular momentum component
   601                  Number of points in mesh
     5    6             Number of Wavefunctions, Number of Projectors
  Wavefunctions         nl  l   occ
                        3S  0  2.00
                        3P  1  6.00
                        3D  2  6.00
                        4S  0  2.00
                        4P  1  0.00
</PP_HEADER>


You can also guess which are semi-core states from the PDOS itself, 
because they are usually found very deep in energy and quite peaked.
Finally, to understand the meaning of the columns within each file, 
please read the projwfc manual.

Please don't forget to sign your emails and to provide your academic 
affiliation.

HTH


GS

On 05/21/2014 09:39 AM, H*X wrote:
> Dear all,
>     I calculated densities of states (DOS) for R3c BiFeO3. The results 
> of projwfc.x gives me the following data files: 
> BFO.pdos_atm#1(Fe1)_wfc#1(s), BFO.pdos_atm#1(Fe1)_wfc#2(p), 
> BFO.pdos_atm#1(Fe1)_wfc#3(d), BFO.pdos_atm#1(Fe1)_wfc#4(s), 
> BFO.pdos_atm#1(Fe1)_wfc#5(p), BFO.pdos_atm#2(Fe2)_wfc#1(s), 
> BFO.pdos_atm#2(Fe2)_wfc#2(p), BFO.pdos_atm#2(Fe2)_wfc#3(d), 
> BFO.pdos_atm#2(Fe2)_wfc#4(s), BFO.pdos_atm#2(Fe2)_wfc#5(p), 
> BFO.pdos_atm#3(Bi)_wfc#1(s), BFO.pdos_atm#3(Bi)_wfc#2(p), 
> BFO.pdos_atm#3(Bi)_wfc#3(d), BFO.pdos_atm#3(Bi)_wfc#4(f), 
> BFO.pdos_atm#4(Bi)_wfc#1(s), BFO.pdos_atm#4(Bi)_wfc#2(p), 
> BFO.pdos_atm#4(Bi)_wfc#3(d), BFO.pdos_atm#4(Bi)_wfc#4(f), 
> BFO.pdos_atm#5(O)_wfc#1(s), BFO.pdos_atm#5(O)_wfc#2(p), 
> BFO.pdos_atm#6(O)_wfc#1(s), BFO.pdos_atm#6(O)_wfc#2(p), 
> BFO.pdos_atm#7(O)_wfc#1(s), BFO.pdos_atm#7(O)_wfc#2(p), 
> BFO.pdos_atm#8(O)_wfc#1(s), BFO.pdos_atm#8(O)_wfc#2(p), 
> BFO.pdos_atm#9(O)_wfc#1(s), BFO.pdos_atm#9(O)_wfc#2(p), 
> BFO.pdos_atm#10(O)_wfc#1(s), BFO.pdos_atm#10(O)_wfc#2(p). But I do not 
> know the meaning of the part "wfc#*" in the title of the file, for 
> example, the part "wfc#1(s)" in the title of the file 
> BFO.pdos_atm#1(Fe1)_wfc#1(s). From the INPUT_PROJWFC.txt, I learned 
> that the number after "wfc#" is the wfc number, so what is the wfc number?
>
>
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-- 
Dr. Gabriele Sclauzero
ETH Zurich
Materials Theory
HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Zürich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
http://www.theory.mat.ethz.ch/people/postdocs/gsclauze

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