Dear everyone, I am trying to visualize charge density in 3D using XCrysden but there are some issues. With iflag = 3, output_format = 3, I got .xsf file which xcrysden seems to understand and executes the unit cell. As I was trying to visualize charge density through data grid manipulations, it won't respond. In particular, whatever isovalue I choose to put in, it says "Specified isovalue is out of range" and xcrysden is frozen ultimately.
Even if I was able to do pp.x calculations to get .xsf file, plotrho.x calculation was unsuccessful saying "At line 42 of file plotrho.f90 (unit = 1, file = 'si.rho001.xsf')Fortran runtime error: Bad integer for item 1 in list input". I am not sure what exactly is going on. If anyone could help me out, that would be awesome.. Attached are the input files. Thank you so much. *Vijay Khanal* Department of Physics University of Nevada, Reno Phone:(1-*775-440-7036)* On Fri, Mar 25, 2016 at 8:30 PM, Vijay Khanal <[email protected]> wrote: > 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 <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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