Thank you Natalie, I'll look into plotpaw, but I need to obtain the wavefunctions for specific states for my projections.
-Hank Seeley On 2016/04/16 13:43, Holzwarth, Natalie wrote: > Dear Henry, > I don't know how to output the full PAW wavefunctions in > quantum espresso. Did you want to evaluate ithem on a grid of real > space points? There is a program called plotpaw.f90 that seems to > output the full PAW density on a grid of points in real space. Is > this close to what you want to do? In any case, I never used this > program and the top says "experimental and incomplete program ...". > Perhaps Paolo might clarify this? It could be that this existent > code could be modified for your purposes?? Hopefully someone else > might have a better answer. > Sincerely, Natalie > > N. A. W. Holzwarth email: > nata...@wfu.edu > 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 Sat, Apr 16, 2016 at 12:39 PM, Henry J Seeley <hsee...@uoregon.edu> > wrote: > >> Thank you Natalie, >> >> I've already used projwfc.x for these systems without the 'pawproj' >> option; I didn't realize I was doing this incorrectly! I'll >> definitely >> make this correction... >> I am still interested in obtaining the wavefunctions however. How do >> I >> go about getting the "correct" wavefunctions for the PAW method? >> >> Thank you again, >> Hank Seeley >> >> On 2016/04/16 07:21, Holzwarth, Natalie wrote: >>> Dear Henry, >>> In the PAW method, the atomic pseudo basis functions are not >>> designed to be orthogonal to each other, but there is a "dual >>> relationship" <p_i|\tilde{\psi}_j>=\delta_{ij} with the projector >>> function p_i. One can use the projector function to estimate the >>> charge associated with an atomic site within the augmentation >> sphere >>> about that site. (Some notes are enclosed about this in case you >> are >>> interested. The main equations are correct, but the programming >>> details are no longer true.) Paolo Giannozzi programmed this >> into >>> quantum espresso in version 5.3.0. Perhaps this might suite >> your >>> needs?? In order to use it you need to use &projwfc: >>> >>> &projwfc >>> pawproj= .true. , << new option >>> outdir='$outd/', << old options; change as appropriate >>> prefix='$label', >>> filpdos='pdos', >>> Emin=-25.0, Emax=25.0, DeltaE=0.01, >>> ngauss=0, degauss=0.01 >>> / >>> >>> Sincerely, Natalie Holzwarth >>> >>> N. A. W. Holzwarth email: >>> nata...@wfu.edu >>> 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 Fri, Apr 15, 2016 at 8:02 PM, Henry J Seeley >> <hsee...@uoregon.edu> >>> wrote: >>> >>>> Hello all, >>>> >>>> I'm currently trying to use Quantum Espresso to generate the >>>> eigenfunctions for bulk and slab systems of PbS, which I then >> plan >>>> on projecting onto one another to determine the relative surface >> or >>>> bulk character of specific slab states. I've generated my sample >>>> systems and have run the scf/nscf calculations, but I've hit some >>>> trouble with the eigenvectors obtained from 'pw_export.x'. I have >> a >>>> couple questions that I hope some of you may be able to answer. >> Of >>>> course all my input files will be attached. >>>> >>>> To my surprise I found that different eigenstates of the same >> system >>>> are NOT orthonormal (<psi_i|psi_i> ~= 0.75, abs(<psi_i|psi_j>) ~= >>>> 0.15). I've done some searching and determined this may have to >> do >>>> with the PAW psuedo-potentials I am using. Is the PAW method the >>>> problem here? >>>> >>>> In trying to troubleshoot this, I found that eigenstate >>>> orthonormality may be obtained by including the 'uspp_spsi = >> .TRUE.' >>>> option in the 'pw_export.x' input file, which produces S|psi>, >> which >>>> is orthonormal by <psi_i|S|psi_j>. Is this correct? If so, how >> can I >>>> project the two different systems on one another (bulk/slab), >> i.e. >>>> which system's eigenvector gets the 'S'? >>>> >>>> Finally (and sorry for all the questions at once), I've tried >> using >>>> the 'uspp_spsi = .TRUE.' option for both the bulk and slab >> systems, >>>> but I receive an error message for the bulk (but not the slab!): >>>> >>>> *** glibc detected *** pw_export.x: malloc(): memory corruption: >>>> 0x0000000002b3a650 *** >>>> >>>> This occurs right as pw_export.x tries to produce the S|psi> >> files. >>>> I'm at a loss, and cannot proceed to troubleshoot this by myself >> any >>>> further. Does anyone have any insight into: >>>> (A) Whether I'm even taking the right approach, or (B) Why I >> could >>>> be getting this error for the bulk system but not the slab? >>>> >>>> Thank you all for your time, >>>> Hank Seeley >>>> University of Oregon, Chemistry Dept. >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum@pwscf.org >>>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum