<div dir="ltr">Dear <span style="font-size:15.555556297302246px"> Ifeanyi J.,</span><div style=""><span style="font-size:15.555556297302246px"> I am not sure if the individual terms are very meaningful. They should depend on the shapes of the basis and projector functions that were generated for the particular UPF dataset that you are using. The sum of them however should be more robust. Note that the sum approximates the charge in a sphere around the H that has the radius of the so-called augmentation sphere about the atom.</span></div><div style=""><span style="font-size:15.555556297302246px"><br></span></div><div style=""><span style="font-size:15.555556297302246px">Sincerely, Natalie Holzwarth</span></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature">N. A. W. Holzwarth email: <a href="mailto:natalie@wfu.edu" target="_blank">natalie@wfu.edu</a><div>Department of Physics web: <a href="http://www.wfu.edu/~natalie" target="_blank">http://www.wfu.edu/~natalie</a></div><div>Wake Forest University phone: 1-336-758-5510 </div><div>Winston-Salem, NC 27109 USA office: Rm. 300 Olin Physical Lab</div></div></div>
<br><div class="gmail_quote">On Thu, Apr 28, 2016 at 10:08 AM, Ifeanyi John ONUORAH <span dir="ltr"><<a href="mailto:ifeanyijohn.onuorah@studenti.unipr.it" target="_blank">ifeanyijohn.onuorah@studenti.unipr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><span style="font-size:15.5556px">Dear Holzwarth,<br></span>Thank you for the note it has already helped a lot. Using the pawproj and adding the two contributions give very good results when compared with experimental results for my calculations. I am still trying to understand while one of the contributions is always positive and the other negative. If it depends on the assigned occupation of each of the two projector and basis function for the H s channel?<br><br></div>Thank you<br><br>Onuorah Ifeanyi J.<br>PhD student,<br>Department of Physics and Earth Sciences,<br>University of Parma,<br>Italy.<br></div><div class="gmail_extra"><br><div class="gmail_quote">2016-04-28 15:33 GMT+02:00 Holzwarth, Natalie <span dir="ltr"><<a href="mailto:natalie@wfu.edu" target="_blank">natalie@wfu.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear <span style="font-size:15.555556297302246px">Ifeanyi J.,</span><div><span style="font-size:15.555556297302246px"> The pawproj=.true. option calculates the overlap of each PAW projector function with the pseudo wavefunction in order to estimate the charge within the augmentation radius associated with each atom. If you have two projector and basis functions for H in the s channel, they would both contribute. By summing the two contributions you can approximate the charge within the augmentation radius. In principle, if your projector and basis set "spans" the function space, you would get a good estimate of the charge. See attached notes if interested in more details. Without pawproj=.true., the program calculates the partial densities of states using a weight factor for an atomic pseudofunction stored in the UPF file. The results would be quantitatively different, but (hopefully) qualitatively similar. </span></div><div><span style="font-size:15.555556297302246px"><br></span></div><div><span style="font-size:15.555556297302246px">Sincerely, Natalie Holzwarth</span></div></div><div class="gmail_extra"><br clear="all"><div><div>N. A. W. Holzwarth email: <a href="mailto:natalie@wfu.edu" target="_blank">natalie@wfu.edu</a><div>Department of Physics web: <a href="http://www.wfu.edu/~natalie" target="_blank">http://www.wfu.edu/~natalie</a></div><div>Wake Forest University phone: <a href="tel:1-336-758-5510" value="+13367585510" target="_blank">1-336-758-5510</a> </div><div>Winston-Salem, NC 27109 USA office: Rm. 300 Olin Physical Lab</div></div></div>
<br><div class="gmail_quote"><div><div>On Thu, Apr 28, 2016 at 9:02 AM, Ifeanyi John ONUORAH <span dir="ltr"><<a href="mailto:ifeanyijohn.onuorah@studenti.unipr.it" target="_blank">ifeanyijohn.onuorah@studenti.unipr.it</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div><div dir="ltr">Dear all,<br><br>Using the projectors and all-electron PAW basis set to
calculate weight factors for the PDOS,LDOS by setting the pawproj option
== .true., say for hydrogen impurities in transition metals, give two
contributions to the hydrogen s orbital with files in the form
'...(H)_wfc#1(s)' and '...(H)_wfc#1(s)' i.e with wavefunction number 1
and 2. While without the pawproj option only one file for the hydrogen
atom is given in the form '...(H)_wfc#1(s)'.<br><br>I will appreciate if
someone explains where these two contributions with the 'pawproj' are
coming from. I tried to look at the pseudopotential file but it is not
clear still, I used this H.pbe-kjpaw_psl.0.1.UPF on the quantum
espresso webpage and QE version 5.3.0. Also, I will like to point that
doing the integration of the difference of the ldos(up and down) till
the fermi energy results with one file giving a negative contribution,
while the other positive.<br><br><br>Onuorah Ifeanyi J.<br>PhD student,<br>Department of Physics and Earth Sciences,<br>University of Parma,<br>Italy.<br></div>
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