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";<[email protected]>;
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 Z?rich, 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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