[Pw_forum] Pw_forum Digest, Vol 104, Issue 21
Vijay Khanal
vj.khanal20 at gmail.com
Sat Mar 26 04:30:09 CET 2016
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, <pw_forum-request at pwscf.org> wrote:
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> 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 <giovanni.cantele at spin.cnr.it>
> Subject: Re: [Pw_forum] The format of potential file in example Al100
> workfunction
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <26AEF445-16EF-4CA1-B471-2F5AA4AEC056 at spin.cnr.it>
> 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 <yuewen.fang at gmail.com> 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 <
> giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>>:
> > see PP/src/write_io_header.f90
> >
> > Giovanni
> >
> >> On 15 Mar 2016, at 09:05, Yue-Wen Fang <yuewen.fang at gmail.com <mailto:
> yuewen.fang at gmail.com>> 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
> >> 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
> > 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>
> >
> >
> >
> > --
> >
> ------------------------------------------------------------------------------------------------------------
> > Yue-Wen FANG, PhD candidate
> > East China Normal University? <http://english.ecnu.edu.cn/>
> >
> >
> >
> > _______________________________________________
> > 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
>
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> ------------------------------
>
> Message: 2
> Date: Tue, 22 Mar 2016 12:23:34 +0000
> From: Merlin Meheut <merlin.meheut at gmail.com>
> Subject: [Pw_forum] citing PSLibrary
> To: pw_forum at pwscf.org
> Message-ID:
> <
> CAOZRYoC2-NTt63LKbjCwf5BzUoqVqs0PxLoLod7P4QdkA+1pJg at 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
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> ------------------------------
>
> Message: 3
> Date: Tue, 22 Mar 2016 13:49:05 +0100
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Subject: Re: [Pw_forum] citing PSLibrary
> To: pw_forum at pwscf.org
> Message-ID: <4817076.5OUG813eSe at 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: <giuseppe.mattioli at ism.cnr.it>
> 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 <myoussef at mit.edu>
> Subject: Re: [Pw_forum] negative occupations in DFT+U for nonmagnetic
> semiconductor
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Message-ID:
> <
> 0AE34FFC1339F64387D182A8D7E4D99B6D18A9DB at 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
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> ------------------------------
>
> Message: 5
> Date: Tue, 22 Mar 2016 10:30:44 -0400
> From: Ilya Ryabinkin <igryabinkin at gmail.com>
> Subject: Re: [Pw_forum] Specifying initial velocities in MD
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAHcT10qrp7Et0KTgeKUjh7nZYN=
> SJ7pRqg7j0PD9zvmRv3GRXA at mail.gmail.com>
> 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 <cjfoss at umass.edu>
> Subject: [Pw_forum] General question on restarted calculation
> To: pw_forum at pwscf.org
> Message-ID:
> <CANUcA0PcWSystyeUB0RqfUD=b=
> 1xqTcB1j1mNk5fBRJvpkc72g at mail.gmail.com>
> 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
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> ------------------------------
>
> Message: 7
> Date: Wed, 23 Mar 2016 07:16:33 +0530
> From: Vishal Gupta <vishal.gupta at iitrpr.ac.in>
> Subject: [Pw_forum] vc_relax calc. stopped converging
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CANAZiL-+ZKJGtUfG-+mhqGQ2EO3rUVpsjfzQGGs=
> HndFEeaGXw at mail.gmail.com>
> 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 :- vishal.gupta at iitrpr.ac.in
> RMML, IIT Ropar
> <
> https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people
> >
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> ------------------------------
>
> Message: 8
> Date: Wed, 23 Mar 2016 12:23:22 +1000
> From: Andrey Chibisov <andreichibisov at yandex.ru>
> Subject: [Pw_forum] TiO2, ZO2 and BaTiO3 nanoclusters
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1844551458699802 at web27g.yandex.ru>
> Content-Type: text/plain; charset="us-ascii"
>
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> ------------------------------
>
> Message: 9
> Date: Wed, 23 Mar 2016 10:03:34 +0700
> From: efi dwi indari <efidwiindari at gmail.com>
> Subject: [Pw_forum] RE : Regarding PDOS
> To: pw_forum at pwscf.org
> Message-ID:
> <CAHN8SfnTEAdbwTsO28xSKsQJryGirtgDjO0qzs_8uccmhdgG=
> g at mail.gmail.com>
> 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
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> ------------------------------
>
> Message: 10
> Date: Wed, 23 Mar 2016 10:03:39 +0530
> From: Suresh A <suresh2007pgp19 at gmail.com>
> Subject: [Pw_forum] Band Diagram: Regarding
> To: pw_forum at pwscf.org
> Message-ID:
> <
> CAE_UR+WMxfq7eH0g+SWy5wi08_fYa1iDhKCK-eZud_qnKOkSYQ at 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.
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> ------------------------------
>
> Message: 11
> Date: Tue, 22 Mar 2016 21:49:40 -0700
> From: Vijay Khanal <vj.khanal20 at gmail.com>
> Subject: [Pw_forum] xmgrace installation problem
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID:
> <CAJ+hQ2cOPmJG5jhVdtRaJo8Gik3MEMSnTtEZ7H=
> Xup85jK5sVQ at mail.gmail.com>
> 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)*
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> ------------------------------
>
> Message: 12
> Date: Wed, 23 Mar 2016 09:17:31 +0000
> From: Mike Atambo <mikeat4999 at gmail.com>
> Subject: Re: [Pw_forum] xmgrace installation problem
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAEBLkK-LeNT1=
> mbFG8FifbkXLskJZ4YraQg5du1-LyuYODtTzQ at mail.gmail.com>
> 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 <vj.khanal20 at gmail.com>
> 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
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
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>
> ------------------------------
>
> Message: 13
> Date: Wed, 23 Mar 2016 10:34:16 +0100
> From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> Subject: Re: [Pw_forum] xmgrace installation problem
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <BA659F88-736C-4AEB-A660-50C74AC8187D at spin.cnr.it>
> 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 <vj.khanal20 at gmail.com> 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
> > 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
>
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> ------------------------------
>
> Message: 14
> Date: Wed, 23 Mar 2016 10:36:59 +0100
> From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> Subject: Re: [Pw_forum] Band Diagram: Regarding
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <CA65D738-231A-4608-9182-814733D4E715 at spin.cnr.it>
> 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 <suresh2007pgp19 at gmail.com> 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
> > 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
>
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>
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> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 104, Issue 21
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>
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