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<div class="moz-cite-prefix">Dear H*X (???),<br>
<br>
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:<br>
<br>
<PP_HEADER><br>
0 Version Number<br>
Fe Element<br>
US Ultrasoft pseudopotential<br>
F Nonlinear Core Correction<br>
SLA PW PBE PBE PBE Exchange-Correlation functional<br>
16.00000000000 Z valence<br>
-248.59119665900 Total energy<br>
0.0000000 0.0000000 Suggested cutoff for wfc and rho<br>
2 Max angular momentum component<br>
601 Number of points in mesh<br>
5 6 Number of Wavefunctions, Number of
Projectors<br>
Wavefunctions nl l occ<br>
3S 0 2.00<br>
3P 1 6.00<br>
3D 2 6.00<br>
4S 0 2.00<br>
4P 1 0.00<br>
</PP_HEADER><br>
<br>
<br>
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. <br>
Finally, to understand the meaning of the columns within each
file, please read the projwfc manual.<br>
<br>
Please don't forget to sign your emails and to provide your
academic affiliation.<br>
<br>
HTH<br>
<br>
<br>
GS<br>
<br>
On 05/21/2014 09:39 AM, H*X wrote:<br>
</div>
<blockquote cite="mid:tencent_14EAF85B198543781CD8EE4A@qq.com"
type="cite">
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<div>Dear all,</div>
<div> 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?</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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<pre class="moz-signature" cols="72">--
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
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<a class="moz-txt-link-freetext" href="http://www.theory.mat.ethz.ch/people/postdocs/gsclauze">http://www.theory.mat.ethz.ch/people/postdocs/gsclauze</a></pre>
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