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, [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 > -- ---------------------------------------------------------------------- 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
