[Pw_forum] questions about the results of projwfc.x

[H*X]

Dear Gabriele,
    Thank you very much for your quick reply. Now I know a bit more about these data files. I try to plot Fe 3d density of states (see the attached file). But I got confused that there is no shift of spin up and spin down, since we know that Fe atom is a ferromagnetic one. I would be very appreciated if you could kindly help me.


Best regards,
                    Xin






------------------ Original ------------------
From:  "Gabriele Sclauzero";<gabriele.sclauzero at mat.ethz.ch>;
Date:  Wed, May 21, 2014 04:15 PM
To:  "PWSCF Forum"<pw_forum at pwscf.org>; 

Subject:  Re: [Pw_forum] questions about the results of projwfc.x



                   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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