Thank you. 2016-04-28 17:35 GMT+02:00 Holzwarth, Natalie <[email protected]>:
> Dear Ifeanyi J., > 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. > > Sincerely, Natalie Holzwarth > > N. A. W. Holzwarth email: > [email protected] > Department of Physics web: > http://www.wfu.edu/~natalie > Wake Forest University phone: > 1-336-758-5510 > Winston-Salem, NC 27109 USA office: Rm. 300 Olin > Physical Lab > > On Thu, Apr 28, 2016 at 10:08 AM, Ifeanyi John ONUORAH < > [email protected]> wrote: > >> Dear Holzwarth, >> 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? >> >> Thank you >> >> Onuorah Ifeanyi J. >> PhD student, >> Department of Physics and Earth Sciences, >> University of Parma, >> Italy. >> >> 2016-04-28 15:33 GMT+02:00 Holzwarth, Natalie <[email protected]>: >> >>> Dear Ifeanyi J., >>> 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. >>> >>> Sincerely, Natalie Holzwarth >>> >>> N. A. W. Holzwarth email: >>> [email protected] >>> Department of Physics web: >>> http://www.wfu.edu/~natalie >>> Wake Forest University phone: >>> 1-336-758-5510 >>> Winston-Salem, NC 27109 USA office: Rm. 300 Olin >>> Physical Lab >>> >>> On Thu, Apr 28, 2016 at 9:02 AM, Ifeanyi John ONUORAH < >>> [email protected]> wrote: >>> >>>> Dear all, >>>> >>>> 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)'. >>>> >>>> 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. >>>> >>>> >>>> Onuorah Ifeanyi J. >>>> PhD student, >>>> Department of Physics and Earth Sciences, >>>> University of Parma, >>>> Italy. >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> [email protected] >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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