[Pw_forum] k-points for xLi2MnO3-(1-x)LiMO2
Nicola Marzari
nicola.marzari at epfl.ch
Mon Apr 18 19:07:11 CEST 2016
On 18/04/2016 17:58, Seid Mohammed Geleto wrote:
> 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
>
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html
k_points automatic
start with 2,2,2,1,1,1 and increase
3,3,3,1,1,1 etc...
google something on k-points
http://www.lsr.nectec.or.th/images/e/e9/DFT_lecture_abinitworkshop.pdf
>
> On 4/18/16, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote:
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>> 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 <hseeley at uoregon.edu>
>> Subject: Re: [Pw_forum] PAW orthonormality and obtaining S|psi>
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID: <780fcb6402c3eb91161c8a182b576acf at uoregon.edu>
>> 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:
>>> natalie at 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 <hseeley at 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:
>>>>> natalie at 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
>>>> <hseeley at 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 at pwscf.org
>>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> Pw_forum mailing list
>>>>> Pw_forum at pwscf.org
>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> ------------------------------
>>
>> Message: 2
>> Date: Sun, 17 Apr 2016 23:34:30 -0400
>> From: Manu Hegde <mhegde at uwaterloo.ca>
>> Subject: Re: [Pw_forum] Plotband.x
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID:
>> <CA+g44DvfV5KdSwgaRD4BLkXDjK1HjYqDEXm8Bv44Q7otvr6ztA at 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 <
>> giovanni.cantele at spin.cnr.it> 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 <mhegde at uwaterloo.ca> 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
>>> Pw_forum at pwscf.org
>>> 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: giovanni.cantele at spin.cnr.it
>>> 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
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
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>>
>> ------------------------------
>>
>> Message: 3
>> Date: Mon, 18 Apr 2016 08:54:34 +0200
>> From: Paolo Giannozzi <p.giannozzi at gmail.com>
>> Subject: Re: [Pw_forum] PAW orthonormality and obtaining S|psi>
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID:
>> <CAPMgbCutJOB5m5pPJBHc97hXNoqEvHUU=eA2Tn=Npk77zH+_BQ at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> On Sat, Apr 16, 2016 at 10:43 PM, Holzwarth, Natalie <natalie at wfu.edu>
>> 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 <hseeley at uoregon.edu>
>> 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 --------------
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>>
>> ------------------------------
>>
>> Message: 4
>> Date: Mon, 18 Apr 2016 09:56:10 +0200
>> From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
>> Subject: Re: [Pw_forum] Plotband.x
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID: <FF1DE29F-249D-486A-8972-42697D3224A3 at spin.cnr.it>
>> 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 <mhegde at uwaterloo.ca> 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
>>> <giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>>
>>> 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 <mhegde at uwaterloo.ca
>>>> <mailto:mhegde at uwaterloo.ca>> 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
>>>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>>>> 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: giovanni.cantele at spin.cnr.it
>>> <mailto:giovanni.cantele at spin.cnr.it>
>>> 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
>>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>> <http://pwscf.org/mailman/listinfo/pw_forum>
>>>
>>> <plotband_gap.ps><plotgnu_gap.ps>_______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> 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: giovanni.cantele at spin.cnr.it
>> 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...
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>>
>>
>> ------------------------------
>>
>> Message: 5
>> Date: Mon, 18 Apr 2016 09:15:31 +0100
>> From: Francesco Pelizza <francesco.pelizza at strath.ac.uk>
>> Subject: Re: [Pw_forum] Plotband.x
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID: <571497A3.8010103 at strath.ac.uk>
>> 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 <mhegde at uwaterloo.ca
>>>> <mailto:mhegde at uwaterloo.ca>> 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
>>>> <giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>>
>>>> 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 <mhegde at uwaterloo.ca
>>>>> <mailto:mhegde at uwaterloo.ca>> 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
>>>>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>>>>> 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: giovanni.cantele at spin.cnr.it
>>>> <mailto:giovanni.cantele at spin.cnr.it>
>>>> 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
>>>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>>
>>>> <plotband_gap.ps><plotgnu_gap.ps>_______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>>>> 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: giovanni.cantele at spin.cnr.it
>>> <mailto:giovanni.cantele at spin.cnr.it>
>>> 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
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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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