Hi, I am in need of generating the k-points for xLi2MnO3-(1-x)LiMO2, M=Mn,Ni,Co, etc. to calculate electronic and band. So how can I generate this k-points for this materials? Thank you very much! Seid M. Geleto PhD student Jimma Institute of Technology School of Materials Science and Engineering Jimma, Ethiopia
On 4/18/16, [email protected] <[email protected]> wrote: > Send Pw_forum mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: PAW orthonormality and obtaining S|psi> (Henry J Seeley) > 2. Re: Plotband.x (Manu Hegde) > 3. Re: PAW orthonormality and obtaining S|psi> (Paolo Giannozzi) > 4. Re: Plotband.x (Giovanni Cantele) > 5. Re: Plotband.x (Francesco Pelizza) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 17 Apr 2016 18:15:12 -0700 > From: Henry J Seeley <[email protected]> > Subject: Re: [Pw_forum] PAW orthonormality and obtaining S|psi> > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > 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: >> [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 Sat, Apr 16, 2016 at 12:39 PM, Henry J Seeley <[email protected]> >> 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: >>>> [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 Fri, Apr 15, 2016 at 8:02 PM, Henry J Seeley >>> <[email protected]> >>>> 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 >>>>> [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 > > > ------------------------------ > > Message: 2 > Date: Sun, 17 Apr 2016 23:34:30 -0400 > From: Manu Hegde <[email protected]> > Subject: Re: [Pw_forum] Plotband.x > To: PWSCF Forum <[email protected]> > Message-ID: > <ca+g44dvfv5kdswgard4blkxdjk1hjyqdexm8bv44q7otvr6...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hi Giovanni, > > Thanks for your advice. > > I have calculated band structure for the zinc blende GaP lattice. When I > plotted using gnuplot it looks okay (plotgnu_gap.ps). But .ps format from > the plotband.x (plotband_gap.ps) does not look properly and there some > bands crossing. I am not sure why it is happening like this. I have > attached both the files. > > Regards, > Manu > > Dr.Manu Hegde > Postdoctoral Fellow > Department of Chemistry > University of Waterloo > > Waterloo, ON, N2L 3G1 > > > On Wed, Apr 6, 2016 at 6:26 AM, Giovanni Cantele < > [email protected]> wrote: > >> Quite likely, you did not calculate the band structure along a path in >> the >> Brillouin zone, but used the output of the scf calculation (k-point >> grid). >> After running pw.x with calculation=?scf? or calculation=?relax?, >> you need to rerun it with a new input file, calculation=?bands? and >> K_POINTS card containing a suitable path of k-points. See also examples >> of >> band structure calculation included in the QE-package. >> >> You can set Emin (Emax) to the value of the lowest (highest) eigenvalue), >> unless you need to select some specific energy range. >> >> Giovanni >> >> PS Users of this forum are usually kindly requested to sign messages with >> affiliation >> >> On 06 Apr 2016, at 05:25, Manu Hegde <[email protected]> wrote: >> >> Hello All, >> >> I was trying to plot band structure of PbTiO3, I could only see dots in >> bands.ps file. I am not sure what is the reason for this. Is it due to >> the wrong k-point selection?. I am also not sure about energy selection >> along y-axis (Emax, Emin). I have attached bands.ps file please have a >> look. Please help to overcome from this problem. >> >> Thanks and Regards >> >> Manu >> <pbtio.bands.ps>_______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> -- >> >> Giovanni Cantele, PhD >> CNR-SPIN >> c/o Dipartimento di Fisica >> Universita' di Napoli "Federico II" >> Complesso Universitario M. S. Angelo - Ed. 6 >> Via Cintia, I-80126, Napoli, Italy >> e-mail: [email protected] >> Phone: +39 081 676910 >> Skype contact: giocan74 >> >> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 >> Web page: http://people.na.infn.it/~cantele >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160417/f8f196d4/attachment-0001.html > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: plotband_gap.ps > Type: application/postscript > Size: 131050 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20160417/f8f196d4/attachment-0002.ps > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: plotgnu_gap.ps > Type: application/postscript > Size: 38285 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20160417/f8f196d4/attachment-0003.ps > > > ------------------------------ > > Message: 3 > Date: Mon, 18 Apr 2016 08:54:34 +0200 > From: Paolo Giannozzi <[email protected]> > Subject: Re: [Pw_forum] PAW orthonormality and obtaining S|psi> > To: PWSCF Forum <[email protected]> > Message-ID: > <CAPMgbCutJOB5m5pPJBHc97hXNoqEvHUU=eA2Tn=npk77zh+...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > On Sat, Apr 16, 2016 at 10:43 PM, Holzwarth, Natalie <[email protected]> > wrote: > > 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? >> > > "experimental" because it is not thoroughly tested (but as far as I know it > works), "incomplete" because it only computes the all-electron charge > density on a line of points in real space. One might use code "pp.x" to > plot the PAW charge density in 3D, but a very dense FFT grid is required to > have a decent representation. Extending the codes to wavefunctions > shouldn't be difficult but not straightforward either. > > On Sat, Apr 16, 2016 at 12:39 PM, Henry J Seeley <[email protected]> > wrote: > > I've already used projwfc.x for these systems without the 'pawproj' >> option; I didn't realize I was doing this incorrectly! > > > I do not think it is incorrect (or at least, I hope it isn't), it is just a > different way to project > > Paolo > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160418/2201bbe6/attachment-0001.html > > > ------------------------------ > > Message: 4 > Date: Mon, 18 Apr 2016 09:56:10 +0200 > From: Giovanni Cantele <[email protected]> > Subject: Re: [Pw_forum] Plotband.x > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > bands crossing are spurious and they are due to the fact that, after running > bands.x (or in the case you have not used it at all), the bands order might > be incorrect. That means that the n-th band (that is, the band that at each > k-point is > plotted as n-th eigenvalue) might actually contain, at different k-points, > energies belonging to different bands. In this case, if you not only plot > the points but also connect them with lines, you might see spurious > connection lines between > different bands. The way to cure this problem is to run bands.x before > plotband.x, but with a sufficient number of k-points (if they are too > distant bands.x might fail in following a band, that is, in assigning a > given eigenvalue to a band). > > Giovanni > > > >> On 18 Apr 2016, at 05:34, Manu Hegde <[email protected]> wrote: >> >> Hi Giovanni, >> >> Thanks for your advice. >> >> I have calculated band structure for the zinc blende GaP lattice. When I >> plotted using gnuplot it looks okay (plotgnu_gap.ps >> <http://plotgnu_gap.ps/>). But .ps format from the plotband.x >> (plotband_gap.ps <http://plotband_gap.ps/>) does not look properly and >> there some bands crossing. I am not sure why it is happening like this. I >> have attached both the files. >> >> Regards, >> Manu >> >> Dr.Manu Hegde >> Postdoctoral Fellow >> Department of Chemistry >> University of Waterloo >> >> Waterloo, ON, N2L 3G1 >> >> >> On Wed, Apr 6, 2016 at 6:26 AM, Giovanni Cantele >> <[email protected] <mailto:[email protected]>> >> wrote: >> Quite likely, you did not calculate the band structure along a path in the >> Brillouin zone, but used the output of the scf calculation (k-point grid). >> After running pw.x with calculation=?scf? or calculation=?relax?, >> you need to rerun it with a new input file, calculation=?bands? and >> K_POINTS card containing a suitable path of k-points. See also examples of >> band structure calculation included in the QE-package. >> >> You can set Emin (Emax) to the value of the lowest (highest) eigenvalue), >> unless you need to select some specific energy range. >> >> Giovanni >> >> PS Users of this forum are usually kindly requested to sign messages with >> affiliation >> >>> On 06 Apr 2016, at 05:25, Manu Hegde <[email protected] >>> <mailto:[email protected]>> wrote: >>> >>> Hello All, >>> >>> I was trying to plot band structure of PbTiO3, I could only see dots in >>> bands.ps <http://bands.ps/> file. I am not sure what is the reason for >>> this. Is it due to the wrong k-point selection?. I am also not sure about >>> energy selection along y-axis (Emax, Emin). I have attached bands.ps >>> <http://bands.ps/> file please have a look. Please help to overcome from >>> this problem. >>> >>> Thanks and Regards >>> >>> Manu >>> <pbtio.bands.ps >>> <http://pbtio.bands.ps/>>_______________________________________________ >>> Pw_forum mailing list >>> [email protected] <mailto:[email protected]> >>> http://pwscf.org/mailman/listinfo/pw_forum >>> <http://pwscf.org/mailman/listinfo/pw_forum> >> -- >> >> Giovanni Cantele, PhD >> CNR-SPIN >> c/o Dipartimento di Fisica >> Universita' di Napoli "Federico II" >> Complesso Universitario M. S. Angelo - Ed. 6 >> Via Cintia, I-80126, Napoli, Italy >> e-mail: [email protected] >> <mailto:[email protected]> >> Phone: +39 081 676910 <tel:%2B39%20081%20676910> >> Skype contact: giocan74 >> >> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 >> <http://www.researcherid.com/rid/A-1951-2009> >> Web page: http://people.na.infn.it/~cantele >> <http://people.na.infn.it/~cantele> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] <mailto:[email protected]> >> http://pwscf.org/mailman/listinfo/pw_forum >> <http://pwscf.org/mailman/listinfo/pw_forum> >> >> <plotband_gap.ps><plotgnu_gap.ps>_______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160418/72a022d4/attachment-0001.html > > > ------------------------------ > > Message: 5 > Date: Mon, 18 Apr 2016 09:15:31 +0100 > From: Francesco Pelizza <[email protected]> > Subject: Re: [Pw_forum] Plotband.x > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="windows-1252" > > Sorry to jump in this argument. I may be not of much help. > > For the question of overlapping bands or strange mixing of bands...In my > experience, bands become easier to be plotted if when you run bands.x > you add in the input file the flag: no_overlap= .true. > > That flag avoid eigenvalues overlapping and even plotband.x does a nice > job. > > Francesco > University of Strathclyde > > > > On 18/04/16 08:56, Giovanni Cantele wrote: >> bands crossing are spurious and they are due to the fact that, after >> running bands.x (or in the case you have not used it at all), the >> bands order might be incorrect. That means that the n-th band (that >> is, the band that at each k-point is >> plotted as n-th eigenvalue) might actually contain, at different >> k-points, energies belonging to different bands. In this case, if you >> not only plot the points but also connect them with lines, you might >> see spurious connection lines between >> different bands. The way to cure this problem is to run bands.x before >> plotband.x, but with a sufficient number of k-points (if they are too >> distant bands.x might fail in following a band, that is, in assigning >> a given eigenvalue to a band). >> >> Giovanni >> >> >> >>> On 18 Apr 2016, at 05:34, Manu Hegde <[email protected] >>> <mailto:[email protected]>> wrote: >>> >>> Hi Giovanni, >>> >>> Thanks for your advice. >>> >>> I have calculated band structure for the zinc blende GaP lattice. >>> When I plotted using gnuplot it looks okay (plotgnu_gap.ps >>> <http://plotgnu_gap.ps/>). But .ps format from the plotband.x >>> (plotband_gap.ps <http://plotband_gap.ps/>) does not look properly >>> and there some bands crossing. I am not sure why it is happening like >>> this. I have attached both the files. >>> >>> Regards, >>> Manu >>> >>> Dr.Manu Hegde >>> Postdoctoral Fellow >>> Department of Chemistry >>> University of Waterloo >>> >>> Waterloo, ON, N2L 3G1 >>> >>> >>> On Wed, Apr 6, 2016 at 6:26 AM, Giovanni Cantele >>> <[email protected] <mailto:[email protected]>> >>> wrote: >>> >>> Quite likely, you did not calculate the band structure along a >>> path in the Brillouin zone, but used the output of the scf >>> calculation (k-point grid). After running pw.x with >>> calculation=?scf? or calculation=?relax?, >>> you need to rerun it with a new input file, calculation=?bands? >>> and K_POINTS card containing a suitable path of k-points. See >>> also examples of band structure calculation included in the >>> QE-package. >>> >>> You can set Emin (Emax) to the value of the lowest (highest) >>> eigenvalue), unless you need to select some specific energy range. >>> >>> Giovanni >>> >>> PS Users of this forum are usually kindly requested to sign >>> messages with affiliation >>> >>>> On 06 Apr 2016, at 05:25, Manu Hegde <[email protected] >>>> <mailto:[email protected]>> wrote: >>>> >>>> Hello All, >>>> >>>> I was trying to plot band structure of PbTiO3, I could only see >>>> dots in bands.ps <http://bands.ps/> file. I am not sure what is >>>> the reason for this. Is it due to the wrong k-point selection?. >>>> I am also not sure about energy selection along y-axis (Emax, >>>> Emin). I have attached bands.ps <http://bands.ps/> file please >>>> have a look. Please help to overcome from this problem. >>>> >>>> Thanks and Regards >>>> >>>> Manu >>>> <pbtio.bands.ps >>>> >>>> <http://pbtio.bands.ps/>>_______________________________________________ >>>> Pw_forum mailing list >>>> [email protected] <mailto:[email protected]> >>>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> -- >>> >>> Giovanni Cantele, PhD >>> CNR-SPIN >>> c/o Dipartimento di Fisica >>> Universita' di Napoli "Federico II" >>> Complesso Universitario M. S. Angelo - Ed. 6 >>> Via Cintia, I-80126, Napoli, Italy >>> e-mail: [email protected] >>> <mailto:[email protected]> >>> Phone: +39 081 676910 <tel:%2B39%20081%20676910> >>> Skype contact: giocan74 >>> >>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 >>> Web page: http://people.na.infn.it/~cantele >>> <http://people.na.infn.it/%7Ecantele> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] <mailto:[email protected]> >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> <plotband_gap.ps><plotgnu_gap.ps>_______________________________________________ >>> Pw_forum mailing list >>> [email protected] <mailto:[email protected]> >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> -- >> >> Giovanni Cantele, PhD >> CNR-SPIN >> c/o Dipartimento di Fisica >> Universita' di Napoli "Federico II" >> Complesso Universitario M. S. Angelo - Ed. 6 >> Via Cintia, I-80126, Napoli, Italy >> e-mail: [email protected] >> <mailto:[email protected]> >> Phone: +39 081 676910 >> Skype contact: giocan74 >> >> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 >> Web page: http://people.na.infn.it/~cantele >> <http://people.na.infn.it/%7Ecantele> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160418/fd282835/attachment-0001.html > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 105, Issue 18 > ***************************************** > _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
