Dear QE users, Being a novice user, I am not entirely sure why would we like to do *nscf *calculations even if we have *scf *and *relax* calculations. Looks like we need nscf for post-processing of Bandstructure calculations, but there should definitely be more genuine reasons for doing that, I believe. Could you please clarify it for me?
Thank you. Respectfully, Vijay Khanal. *Vijay Khanal* Department of Physics University of Nevada, Reno Phone:(1-*775-440-7036)* On Wed, Mar 23, 2016 at 4:00 AM, <[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: The format of potential file in example Al100 > workfunction (Giovanni Cantele) > 2. citing PSLibrary (Merlin Meheut) > 3. Re: citing PSLibrary (Giuseppe Mattioli) > 4. Re: negative occupations in DFT+U for nonmagnetic > semiconductor (Mostafa Youssef) > 5. Re: Specifying initial velocities in MD (Ilya Ryabinkin) > 6. General question on restarted calculation (Cameron Foss) > 7. vc_relax calc. stopped converging (Vishal Gupta) > 8. TiO2, ZO2 and BaTiO3 nanoclusters (Andrey Chibisov) > 9. RE : Regarding PDOS (efi dwi indari) > 10. Band Diagram: Regarding (Suresh A) > 11. xmgrace installation problem (Vijay Khanal) > 12. Re: xmgrace installation problem (Mike Atambo) > 13. Re: xmgrace installation problem (Giovanni Cantele) > 14. Re: Band Diagram: Regarding (Giovanni Cantele) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 22 Mar 2016 12:37:04 +0100 > From: Giovanni Cantele <[email protected]> > Subject: Re: [Pw_forum] The format of potential file in example Al100 > workfunction > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > L3: > WRITE (iunplot, '(3f20.10,i6)') gcutm, dual, ecutwfc > > ecutwfc = input variable, kinetic energy cutoff (Ry) for wave functions > > dual = ecutrho/ecutwfc, where ecutrho=kinetic energy cutoff (Ry) for > charge density and potential > > by default dual=4, this can be easily obtained by representing the charge > density in terms of the Fourier expansions of the Kohn-Sham orbitals, > dual should be set >4 only if not norm conserving pseudo potentials are > used in the calculation > > > gcutm : ecutrho/(2 pi/a)^2, cut-off for |G|^2 > > > L4: > WRITE (iunplot, '(i4,3x,a2,3x,f5.2)') & > (nt, atm (nt), zv (nt), nt=1, ntyp) > > so, in your case, atomic species nt=1 has symbol atm(nt)=Al with valence > zv(nt)=3 because the pseudo you use to represent that atom (Al) is built > using three electrons in the valence > > Giovanni > > > > > On 22 Mar 2016, at 03:50, Yue-Wen Fang <[email protected]> wrote: > > > > Dear Prof. Giovanni, > > > > Thanks for your answer. I read it and average.f90, but still don't know > the specific meaning of L3 and 3.00 in L4. Could you help explain them? > > > > Thanks for your time. > > > > > > L1: 18 18 120 18 18 120 4 1 > > L2: 6 5.42350901 0.00000000 6.36396103 > 0.00000000 0.00000000 0.00000000 > > L3: 74.5076722547(gcutm) 4.0000000000(dual) > 25.000000000(ecuwfc) 11 > > L4: 1 Al 3.00(zv?) > > L5: 1 0.000000000 0.000000000 4.242640687 1 > > L6: 2 0.500000000 0.500000000 3.535533906 1 > > L7: 3 0.000000000 0.000000000 2.828427125 1 > > L8: 4 0.500000000 0.500000000 2.121320344 1 > > > > Bests > > Fang > > > > 2016-03-15 18:42 GMT+08:00 Giovanni Cantele < > [email protected] <mailto:[email protected]>>: > > see PP/src/write_io_header.f90 > > > > Giovanni > > > >> On 15 Mar 2016, at 09:05, Yue-Wen Fang <[email protected] <mailto: > [email protected]>> wrote: > >> > >> Dear users, > >> > >> In the example of the workfunction for Al(100), we can get a file > "Al100.pot" after executing pp.x after runing pp.x > >> > >> The header part in the file is shown below (L1, L2... denote the line > numbers): > >> > >> L1: 18 18 120 18 18 120 4 1 > >> L2: 6 5.42350901 0.00000000 6.36396103 > 0.00000000 0.00000000 0.00000000 > >> L3: 74.5076722547 4.0000000000 25.0000000000 11 > >> L4: 1 Al 3.00 > >> L5: 1 0.000000000 0.000000000 4.242640687 1 > >> L6: 2 0.500000000 0.500000000 3.535533906 1 > >> L7: 3 0.000000000 0.000000000 2.828427125 1 > >> L8: 4 0.500000000 0.500000000 2.121320344 1 > >> > >> Could anyone explain the meaning of this part? I didn't find the code > in pwscf which generates the header part. > >> > >> Actually I can guess some of them like FFT grid and coordinates, but > I'm not sure for each number shown above. I appreciate experienced users' > giving a hand. Many thanks. > >> > >> Bests > >> Fang > >> -- > >> > ------------------------------------------------------------------------------------------------------------ > >> Yue-Wen FANG, PhD candidate > >> East China Normal University? <http://english.ecnu.edu.cn/> > >> > >> > >> > >> _______________________________________________ > >> 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 > > 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> > > > > > > > > -- > > > ------------------------------------------------------------------------------------------------------------ > > Yue-Wen FANG, PhD candidate > > East China Normal University? <http://english.ecnu.edu.cn/> > > > > > > > > _______________________________________________ > > 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/20160322/6106a735/attachment-0001.html > > ------------------------------ > > Message: 2 > Date: Tue, 22 Mar 2016 12:23:34 +0000 > From: Merlin Meheut <[email protected]> > Subject: [Pw_forum] citing PSLibrary > To: [email protected] > Message-ID: > < > caozryoc2-ntt63lkbjcwf5bzuoqvqs0pxlolod7p4qdka+1...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear PWSCF users, > > I have made important use of some pseudopotentials present in the > PSLibrary, and I would like to describe them in a publication. More > precisely, I used the pseudopotentials Mg.blyp-spn-rrkjus_psl.1.0.0.UPF, > K.blyp-spn-rrkjus_psl.1.0.0.UPF, and Li.blyp-sl-rrkjus_psl.1.0.0.UPF. > > Do you have any advice on how to describe them, and/or on how to cite the > PSLIbrary (version 1.0.0)? > > Thank you very much for any advice, > > Best regards, > > Merlin Meheut > > -- > Merlin M?heut > adresse labo: > GET - OMP - Universit? Paul Sabatier > 14 avenue Edouard Belin > 31400 Toulouse > FRANCE > tel: (+33) 5 61 33 26 17 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160322/45018274/attachment-0001.html > > ------------------------------ > > Message: 3 > Date: Tue, 22 Mar 2016 13:49:05 +0100 > From: Giuseppe Mattioli <[email protected]> > Subject: Re: [Pw_forum] citing PSLibrary > To: [email protected] > Message-ID: <4817076.5OUG813eSe@amore2> > Content-Type: text/plain; charset="utf-8" > > > Dear Merlin > > Dal Corso, A. Comput. Mater. Sci. 2014, 95, 337?350. > > HTH > Giuseppe > > On Tuesday, March 22, 2016 12:23:34 PM Merlin Meheut wrote: > > Dear PWSCF users, > > > > I have made important use of some pseudopotentials present in the > > PSLibrary, and I would like to describe them in a publication. More > > precisely, I used the pseudopotentials Mg.blyp-spn-rrkjus_psl.1.0.0.UPF, > > K.blyp-spn-rrkjus_psl.1.0.0.UPF, and Li.blyp-sl-rrkjus_psl.1.0.0.UPF. > > > > Do you have any advice on how to describe them, and/or on how to cite the > > PSLIbrary (version 1.0.0)? > > > > Thank you very much for any advice, > > > > Best regards, > > > > Merlin Meheut > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM), Italy > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <[email protected]> > http://www.ism.cnr.it/english/staff/mattiolig > ResearcherID: F-6308-2012 > > > > ------------------------------ > > Message: 4 > Date: Tue, 22 Mar 2016 14:28:37 +0000 > From: Mostafa Youssef <[email protected]> > Subject: Re: [Pw_forum] negative occupations in DFT+U for nonmagnetic > semiconductor > To: "[email protected]" <[email protected]> > Message-ID: > < > 0ae34ffc1339f64387d182a8d7e4d99b6d18a...@oc11expo32.exchange.mit.edu> > Content-Type: text/plain; charset="iso-8859-1" > > Thank you for the clarification, Prof. de Gironcoli. I think I > misinterpreted the meaning of the matrix elements. > > Best Regards, > Mostafa > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160322/7c35818b/attachment-0001.html > > ------------------------------ > > Message: 5 > Date: Tue, 22 Mar 2016 10:30:44 -0400 > From: Ilya Ryabinkin <[email protected]> > Subject: Re: [Pw_forum] Specifying initial velocities in MD > To: PWSCF Forum <[email protected]> > Message-ID: > <CAHcT10qrp7Et0KTgeKUjh7nZYN= > [email protected]> > Content-Type: text/plain; charset=UTF-8 > > Well, I figured it out by myself... Here is a short tutorial for those > who might be interested. > > All below is pertinent to QE 5.2.1. > There is an undocumented feature allowing one to specify initial > velocities. > > 1. Add to the input list > &IONS > ion_velocities = 'from_input' > / > > 2. Add a new input card "ATOMIC_VELOCITIES". > > Here is the quotation from the source code (read_card_f90): > ! ATOMIC_VELOCITIES > ! > ! read velocities (in atomic units) from standard input > ! > ! Syntax: > ! > ! ATOMIC_VELOCITIES > ! label(1) Vx(1) Vy(1) Vz(1) > ! .... > ! label(n) Vx(n) Vy(n) Vz(n) > ! > ! Example: > ! > ! ??? > ! > ! Where: > ! > ! label (character(len=4)) atomic label > ! Vx(:), Vy(:) and Vz(:) (REAL) x, y and z velocity components of > ! the ions > ! > > > Two caveats: > Caveat #1. Velocities are given in bohr/1Rut, not in atomic units as > the source says! > > Caveat #2. If there are no frozen atoms in a cell, the center-of-mass > velocity will be subtracted from > the given velocities leading to a different value of the initial > kinetic energy. If any of atomic coordinate is > frozen, the velocities are assigned as given. > > > -- > ******************************************************* > Ilya Ryabinkin > Postdoctoral Scholar > Physical and Environmental Sciences > University of Toronto Scarborough > http://www.utsc.utoronto.ca/~aizmaylov/Members.html > ******************************************************* > > > ------------------------------ > > Message: 6 > Date: Tue, 22 Mar 2016 16:29:20 -0400 > From: Cameron Foss <[email protected]> > Subject: [Pw_forum] General question on restarted calculation > To: [email protected] > Message-ID: > <CANUcA0PcWSystyeUB0RqfUD=b= > [email protected]> > Content-Type: text/plain; charset="utf-8" > > Hello all, > > I have had mixed results with restarted calculations when calculating > phonons in TMD MoSe2. Particularly, a dispersion obtained from an > interrupted simulation that was restarted (after an unplanned stop) > returned an 'ok' dispersion despite having some negative frequencies in the > ZA branch (the ZA being the characteristic quadratic flexural phonon mode > in 2D materials). This 'ok' dispersion was calculated on a 6x6x4 MP grid > size. In an attempt to refine the simulation and avoid numerical errors, I > increased the MP grid size to 17x17x1 (in literature a 2D grid size > definition has been used to generate the dispersion of other 2D materials > like MoS2) and implemented controlled stops within walltime limits to avoid > unplanned interruptions in the simulation. Another change between the old > and new simulation was the fact that I isolated the monolayer in the middle > of the unit cell rather than resting at the bottom (I have provided both > input scripts). The dispersion obtained from this latter simulation was > practically nonsense as if the input file defined a highly unstable > structure despite the convergence of relaxation calculations. In short the > first interrupted simulation on a more coarse MP grid yield far better > results than the isolated denser grid simulation. Is there any insight as > to what possible errors that may have occurred? or is it possible that I > did not trace the BZ appropriately as a result of the height offset? (I did > attempt to trace along the z-direction at the Gamma and K points and their > values were accurate and invariant of z despite the rest of the dispersion > being completely incorrect) > > %% the first input file that gave an ok dispersion %% > Phonons in MoSe2 > &control > calculation='scf' > restart_mode='from_scratch', > !pseudo_dir='directory where pseudopotentials are stored/', > !outdir='directory where large files are written/' > pseudo_dir='/home/cjfoss/espresso-5.1/pseudo/', > outdir='/oasis/scratch/cjfoss/temp_project/out' > prefix='mose2PH', > / > &system > ibrav=4, celldm(1)=6.2134195, celldm(3)=8, > nat=3, ntyp=2, ecutwfc =140 > / > &electrons > conv_thr = 1.0d-14 > mixing_beta = 0.7 > / > ATOMIC_SPECIES > Mo 95.94 Mo.pw-mt_fhi.UPF > Se 78.96 Se.pw-mt_fhi.UPF > ATOMIC_POSITIONS alat > Se 0.000000000 0.000000000 0.000000000 > Mo 0.500000000 0.288675135 0.493465193 > Se 0.000000000 0.000000000 0.986930347 > K_POINTS automatic > 6 6 4 1 1 1 > > > %% the second input file that gave bad results %% > Phonons in MoSe2 > &control > calculation='scf' > restart_mode='from_scratch', > !pseudo_dir='directory where pseudopotentials are stored/', > !outdir='directory where large files are written/' > pseudo_dir='/home/cjfoss/espresso-5.1/pseudo/', > outdir='/home/cjfoss/espresso-5.1/2dout' > prefix='mose2PH_v7', > / > &system > ibrav=4, celldm(1)=6.2134195, celldm(3)=8, > nat=3, ntyp=2, ecutwfc =140 > / > &electrons > conv_thr = 1.0d-12 > mixing_beta = 0.7 > / > ATOMIC_SPECIES > Mo 95.94 Mo.pw-mt_fhi.UPF > Se 78.96 Se.pw-mt_fhi.UPF > ATOMIC_POSITIONS alat > Se 0.000000000 0.000000000 3.000000000 > Mo 0.500000000 0.288675135 3.493465193 > Se 0.000000000 0.000000000 3.986930347 > K_POINTS automatic > 17 17 1 1 1 1 > > %% note the main differences are the MP grid size and the z-direction > offset. > > Any insight is welcome! > > Best regards, > Cameron > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160322/39b0e2a9/attachment-0001.html > > ------------------------------ > > Message: 7 > Date: Wed, 23 Mar 2016 07:16:33 +0530 > From: Vishal Gupta <[email protected]> > Subject: [Pw_forum] vc_relax calc. stopped converging > To: PWSCF Forum <[email protected]> > Message-ID: > <CANAZiL-+ZKJGtUfG-+mhqGQ2EO3rUVpsjfzQGGs= > [email protected]> > Content-Type: text/plain; charset="utf-8" > > Hi all, > I've been running a vc_relax calculation on a 40 atom system. The > calculation worked fine for some cycles. The total force had come down to > 0.108 and when the no of cycles was complete, I started another calculation > with the final atomic positions and lattice parametres. > In this new file, the force started increasing and it increased to 0.2 and > now the iterations don't converge even in 400 steps. > The CELL parameters are :- > [&Ions/] > / > &CELL > cell_dynamics= 'damp-w' , > cell_dofree='xy' , > / > > Please tell me where am I making the mistake. > Thank You. > Best Regards, > Vishal Gupta > > B.Tech. 3rd year Mechanical > Indian Institute of Technology Ropar > Rupnagar (140001), Punjab, India. > Email :- [email protected] > RMML, IIT Ropar > < > https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160323/f5c1d98a/attachment-0001.html > > ------------------------------ > > Message: 8 > Date: Wed, 23 Mar 2016 12:23:22 +1000 > From: Andrey Chibisov <[email protected]> > Subject: [Pw_forum] TiO2, ZO2 and BaTiO3 nanoclusters > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="us-ascii" > > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160323/2d121742/attachment-0001.html > > ------------------------------ > > Message: 9 > Date: Wed, 23 Mar 2016 10:03:34 +0700 > From: efi dwi indari <[email protected]> > Subject: [Pw_forum] RE : Regarding PDOS > To: [email protected] > Message-ID: > <CAHN8SfnTEAdbwTsO28xSKsQJryGirtgDjO0qzs_8uccmhdgG= > [email protected]> > Content-Type: text/plain; charset="utf-8" > > Dear Mr. Sushant Kumar Behera, > > I use gnuplot. There is a nice tutorial at this following link : > http://people.duke.edu/~hpgavin/gnuplot.html > > Hope it helps. > > Best Regards, > > Efi Dwi Indari > Research Assistant Institut Teknologi Bandung > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160323/b7be6450/attachment-0001.html > > ------------------------------ > > Message: 10 > Date: Wed, 23 Mar 2016 10:03:39 +0530 > From: Suresh A <[email protected]> > Subject: [Pw_forum] Band Diagram: Regarding > To: [email protected] > Message-ID: > < > cae_ur+wmxfq7eh0g+swy5wi08_fya1idhkck-ezud_qnkok...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear All, > Band structure is plotted using plotband.x executable in > espresso. Can one use plotband.x to do other things like colouring band > structures, differentiating specific band with different colour and making > journal publication quality pictures?. If there is other software please > direct me towards it. > Thanks in advance > With Regards, > A.Suresh, > Research Scholar, > Madurai Kamaraj University, > Madurai. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160323/47ded011/attachment-0001.html > > ------------------------------ > > Message: 11 > Date: Tue, 22 Mar 2016 21:49:40 -0700 > From: Vijay Khanal <[email protected]> > Subject: [Pw_forum] xmgrace installation problem > To: pw_forum <[email protected]> > Message-ID: > <CAJ+hQ2cOPmJG5jhVdtRaJo8Gik3MEMSnTtEZ7H= > [email protected]> > Content-Type: text/plain; charset="utf-8" > > Dear everyone, > > I am a novice user of Quantum Espresso. I have been facing the following > issue since the day I had tried to visualize the bandstructure of Silicon. > > I was trying to install xmgrace in my mac OSX Yosemite(10.10.5). Following > the installation steps, looks like the dependency(MOTIF) is not installed. > I tired installing it from > > http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg > , > it actually is installed; but then when I get back to xmgrace installation, > it says "configure: error: M*tif has not been found". I tried with its > source too ( > > http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz > ), > but couldn't do it. Please let me know how I can get rid of this issue. > > If there exists any easier alternative to xmgrace, that would be even > better. > > Thank you so much for your time! > > > Sincerely, > Vijay Khanal > *Vijay Khanal* > Department of Physics > University of Nevada, Reno > Phone:(1-*775-440-7036)* > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160322/a90be4a0/attachment-0001.html > > ------------------------------ > > Message: 12 > Date: Wed, 23 Mar 2016 09:17:31 +0000 > From: Mike Atambo <[email protected]> > Subject: Re: [Pw_forum] xmgrace installation problem > To: PWSCF Forum <[email protected]> > Message-ID: > <CAEBLkK-LeNT1= > [email protected]> > Content-Type: text/plain; charset="utf-8" > > Hi Vijay, > You may want to give more details (like the error when installing Motif) > this will help other Mac users to spot your particular error, > but, that said iv heard of something called brew for MAC users, try it, > here are some instructions on stackoverflow: > http://stackoverflow.com/a/28999461/1908184 > > On Wed, Mar 23, 2016 at 5:50 AM Vijay Khanal <[email protected]> > wrote: > > > Dear everyone, > > > > I am a novice user of Quantum Espresso. I have been facing the following > > issue since the day I had tried to visualize the bandstructure of > Silicon. > > > > I was trying to install xmgrace in my mac OSX Yosemite(10.10.5). > Following > > the installation steps, looks like the dependency(MOTIF) is not > installed. > > I tired installing it from > > > http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg > , > > it actually is installed; but then when I get back to xmgrace > installation, > > it says "configure: error: M*tif has not been found". I tried with its > > source too ( > > > http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz > ), > > but couldn't do it. Please let me know how I can get rid of this issue. > > > > If there exists any easier alternative to xmgrace, that would be even > > better. > > > > Thank you so much for your time! > > > > > > Sincerely, > > Vijay Khanal > > *Vijay Khanal* > > Department of Physics > > University of Nevada, Reno > > Phone:(1-*775-440-7036)* > > > > _______________________________________________ > > 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/20160323/74e6cc4b/attachment-0001.html > > ------------------------------ > > Message: 13 > Date: Wed, 23 Mar 2016 10:34:16 +0100 > From: Giovanni Cantele <[email protected]> > Subject: Re: [Pw_forum] xmgrace installation problem > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="us-ascii" > > you can use gnu plot but else xmgrace. > > For Mac Os X the most straightforward way to install those packages in > through macports, see instruction at > https://www.macports.org <https://www.macports.org/> > on how to install MacPOrts and, then, external packages. > > Giovanni > > > > On 23 Mar 2016, at 05:49, Vijay Khanal <[email protected]> wrote: > > > > Dear everyone, > > > > I am a novice user of Quantum Espresso. I have been facing the following > issue since the day I had tried to visualize the bandstructure of Silicon. > > > > I was trying to install xmgrace in my mac OSX Yosemite(10.10.5). > Following the installation steps, looks like the dependency(MOTIF) is not > installed. I tired installing it from > http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg > < > http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg>, > it actually is installed; but then when I get back to xmgrace installation, > it says "configure: error: M*tif has not been found". I tried with its > source too ( > http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz > < > http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz>), > but couldn't do it. Please let me know how I can get rid of this issue. > > > > If there exists any easier alternative to xmgrace, that would be even > better. > > > > Thank you so much for your time! > > > > > > Sincerely, > > Vijay Khanal > > Vijay Khanal > > Department of Physics > > University of Nevada, Reno > > Phone:(1-775-440-7036) > > > > _______________________________________________ > > 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/20160323/135507e4/attachment-0001.html > > ------------------------------ > > Message: 14 > Date: Wed, 23 Mar 2016 10:36:59 +0100 > From: Giovanni Cantele <[email protected]> > Subject: Re: [Pw_forum] Band Diagram: Regarding > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="us-ascii" > > any software able to plot data files, like gnu plot, xmgrace, etc. is > suitable for plotting high quality pictures, under Linux/MacOsX > environments. > > Giovanni > > > > On 23 Mar 2016, at 05:33, Suresh A <[email protected]> wrote: > > > > Dear All, > > Band structure is plotted using plotband.x executable in > espresso. Can one use plotband.x to do other things like colouring band > structures, differentiating specific band with different colour and making > journal publication quality pictures?. If there is other software please > direct me towards it. > > Thanks in advance > > With Regards, > > A.Suresh, > > Research Scholar, > > Madurai Kamaraj University, > > Madurai. > > _______________________________________________ > > 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/20160323/00008f29/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 104, Issue 21 > ***************************************** >
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