[Pw_forum] Pw_forum Digest, Vol 104, Issue 21
Vijay Khanal
vj.khanal20 at gmail.com
Tue Apr 26 03:46:09 CEST 2016
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 <vj.khanal20 at gmail.com> 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, <pw_forum-request at pwscf.org> wrote:
>
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>> When replying, please edit your Subject line so it is more specific
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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
>> -------------- next part --------------
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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
>> -------------- next part --------------
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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.
>> -------------- 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 <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)*
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
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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
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
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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
>>
>> -------------- next part --------------
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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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>> ------------------------------
>>
>> _______________________________________________
>> 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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