<p dir="ltr">Hi everyone,</p>
<p dir="ltr">I am trying to study the effect of external electric and magnetic field on the ferrite materials. I want to ask that, can we apply magnetic field to the system using quantum espresso? Any suggestion will be very helpful.</p>
<p dir="ltr">Regards.</p>
<div class="gmail_quote">On Mar 26, 2016 4:30 PM, <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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To subscribe or unsubscribe via the World Wide Web, visit<br>
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<br>
When replying, please edit your Subject line so it is more specific<br>
than "Re: Contents of Pw_forum digest..."<br>
<br>
<br>
Today's Topics:<br>
<br>
1. Fiorentini-Methefessel: Surface energy (Elliot S. MENKAH)<br>
2. Re: TiO2, ZO2 and BaTiO3 nanoclusters (Giuseppe Mattioli)<br>
3. High symmetry Kpoint for band structure calculation for<br>
ibrav=-12 (Ridwan Agbaoye)<br>
4. Re: Pw_forum Digest, Vol 104, Issue 21 (Vijay Khanal)<br>
5. vc_relax calc. stopped converging (Vishal Gupta)<br>
6. Re: Fiorentini-Methefessel: Surface energy (Ari P Seitsonen)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 25 Mar 2016 12:19:18 +0000<br>
From: "Elliot S. MENKAH" <<a href="mailto:elliotsmenkah@yahoo.com">elliotsmenkah@yahoo.com</a>><br>
Subject: [Pw_forum] Fiorentini-Methefessel: Surface energy<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:56F52CC6.5050809@yahoo.com">56F52CC6.5050809@yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello Everyone,<br>
<br>
In reference to the papers *Extracting convergent surface energies from slab calculations, 1996,* and *Surface energies, work functions, and surface relaxations of low index<br>
metallic **surfaces from first-principles,* 2009, I'm trying to compute surface energies with the Fiorentini-Methefessel technique.<br>
<br>
I'm extracting the bulk energy from a linear plot of total energy vrs N.<br>
<br>
I computed the total energies of nickel surface (100) with 12, 14, 16,<br>
18 and 20 atomic layers.<br>
<br>
I made a plot of total energies vrs N(Number of layers) and i got the<br>
equation y = 0.24897 - 171.79x<br>
<br>
With the slope being -171.79, am I right to say the bulk energy is<br>
-171.79Ry?<br>
<br>
Is this the right way of going about the Fiorentini-Methfessel technique?<br>
<br>
Can someone please point me in the right direction<br>
<br>
Thank you.<br>
<br>
Kind Regards,<br>
<br>
Elliot.<br>
<br>
--<br>
Elliot Sarpong Menkah<br>
Graduate Student - Computational Chemistry / Computational Material Science.<br>
Theoretical and Computational Chemistry<br>
Dept. of Chemistry<br>
Kwame Nkrumah University of Science and Technology (KNUST),<br>
Private Mail Bag,<br>
Kumasi,<br>
Ghana.<br>
Mobile:+233-243-055-717,+233-202-929-058<br>
<br>
<br>
Alt. Email: <a href="mailto:esmenkah@knust.edu.gh">esmenkah@knust.edu.gh</a><br>
<a href="mailto:elliotsmenkah@gmail.com">elliotsmenkah@gmail.com</a><br>
<a href="mailto:elliotsmenkah@hotmail.com">elliotsmenkah@hotmail.com</a><br>
<br>
webpage: <a href="http://chemistry.knust.edu.gh/MMC/group-members/ESMenkah" rel="noreferrer" target="_blank">http://chemistry.knust.edu.gh/MMC/group-members/ESMenkah</a><br>
<br>
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Message: 2<br>
Date: Fri, 25 Mar 2016 14:00:52 +0100<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
Subject: Re: [Pw_forum] TiO2, ZO2 and BaTiO3 nanoclusters<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <5592743.pJqNtu1jHW@amore2><br>
Content-Type: text/plain; charset="ISO-8859-1"<br>
<br>
<br>
Dear Andrey<br>
Sorry for the late reply.<br>
<br>
> I read the manual. So, need I take the parameters assume_isolated?<br>
<br>
Yes, the Makov-Payne implementation of assume_isolated, e.g., provides decoupling of long-range electrostatic interaction between periodically<br>
replicated images of your clusters, as well as an estimate of the vacuum level, useful to the "absolute" alignment of band edges of different<br>
materials. It also works fine with the ENVIRON plug-in; if you are planning to perform calculations of charged clusters you may want to flick through<br>
the environ homepage here:<br>
<br>
<a href="http://www.quantum-environment.org/" rel="noreferrer" target="_blank">http://www.quantum-environment.org/</a><br>
<br>
> I read the manual. So, need I take the parameters lda_plus_u?<br>
<br>
Yes, but you should know what you are doing... Read carefully the DFT+U review papers, specially this one:<br>
<br>
Himmetoglu et al International Journal of Quantum Chemistry 2014, 114, 14<br>
<br>
For an interesting discussion about some limits of the simplified DFT+U approach in the case of TiO2 and ZnO you may flick through this paper:<br>
<br>
Agapito et al Phys. Rev. X 5, 011006 2015<br>
<br>
and for a "semiempirical" estimate of U in the cases of TiO2 and ZnO you may read my papers (for ZnO also the SuppInfo):<br>
<br>
J. Phys. Chem. C 2012, 116, 15439<br>
J. Phys. Chem. C 2014, 118, 29928<br>
<br>
HTH<br>
Giuseppe<br>
<br>
On Wednesday, March 23, 2016 12:23:22 PM Andrey Chibisov wrote:<br>
> Dear Colleagues!<br>
> I have some questions.<br>
> I want to calculate the electronic structure of the TiO2, ZO2 and BaTiO3 nanoclusters and get good value of bandgap.<br>
> I read the manual. So, need I take the parameters assume_isolated and lda_plus_u?<br>
><br>
> --<br>
> Best regards,<br>
> Andrey Chibisov. Ph.D.<br>
> Numerical method of mathematical physics Laboratory,<br>
> Computational Center, Russian Academy of Sciences.<br>
> Khabarovsk, Russia<br>
> Web page: <a href="https://www.researchgate.net/profile/A_Chibisov" rel="noreferrer" target="_blank">https://www.researchgate.net/profile/A_Chibisov</a><br>
> <a href="http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en" rel="noreferrer" target="_blank">http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en</a><br>
<br>
********************************************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et ?gaux en droits. Les distinctions sociales<br>
ne peuvent ?tre fond?es que sur l'utilit? commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et<br>
imprescriptibles de l'homme. Ces droits sont la libert?,<br>
la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>
********************************************************<br>
<br>
Giuseppe Mattioli<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
v. Salaria Km 29,300 - C.P. 10<br>
I 00015 - Monterotondo Stazione (RM), Italy<br>
Tel + 39 06 90672836 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
<a href="http://www.ism.cnr.it/english/staff/mattiolig" rel="noreferrer" target="_blank">http://www.ism.cnr.it/english/staff/mattiolig</a><br>
ResearcherID: F-6308-2012<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Fri, 25 Mar 2016 21:43:13 +0000 (UTC)<br>
From: Ridwan Agbaoye <<a href="mailto:agbaoyeridwan@yahoo.com">agbaoyeridwan@yahoo.com</a>><br>
Subject: [Pw_forum] High symmetry Kpoint for band structure<br>
calculation for ibrav=-12<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:1440269663.909740.1458942193369.JavaMail.yahoo@mail.yahoo.com">1440269663.909740.1458942193369.JavaMail.yahoo@mail.yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Good day all<br>
I appreciate the forum support all this while, i am grateful<br>
<br>
I have been working on a molecular crystal for a while, now i am at the stage of plotting the band structure. please i need to be guided on how to determine my high symmetry kpoint required for band structure plot for a monoclinic system with ibrav=-12 .?<br>
I will appreciate if i can get literatures that can guide me on how to determine the high symmetry point<br>
Agbaoye, Ridwan OlamideFederal University of Agriculture, AbeokutaM.Sc(in view)<br>
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Message: 4<br>
Date: Fri, 25 Mar 2016 20:30:09 -0700<br>
From: Vijay Khanal <<a href="mailto:vj.khanal20@gmail.com">vj.khanal20@gmail.com</a>><br>
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 104, Issue 21<br>
To: pw_forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAJ+hQ2c6mETzAgszK0VPEk=VEMm6wvk8u3-hn=<a href="mailto:veMzoRogQJCA@mail.gmail.com">veMzoRogQJCA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear QE users,<br>
<br>
Being a novice user, I am not entirely sure why would we like to do<br>
*nscf *calculations<br>
even if we have *scf *and *relax* calculations. Looks like we need nscf for<br>
post-processing of Bandstructure calculations, but there should definitely<br>
be more genuine reasons for doing that, I believe. Could you please clarify<br>
it for me?<br>
<br>
Thank you.<br>
<br>
Respectfully,<br>
Vijay Khanal.<br>
<br>
<br>
<br>
*Vijay Khanal*<br>
Department of Physics<br>
University of Nevada, Reno<br>
Phone:(1-*775-440-7036)*<br>
<br>
<br>
On Wed, Mar 23, 2016 at 4:00 AM, <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>> wrote:<br>
<br>
> Send Pw_forum mailing list submissions to<br>
> <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
><br>
> To subscribe or unsubscribe via the World Wide Web, visit<br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
> or, via email, send a message with subject or body 'help' to<br>
> <a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br>
><br>
> You can reach the person managing the list at<br>
> <a href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br>
><br>
> When replying, please edit your Subject line so it is more specific<br>
> than "Re: Contents of Pw_forum digest..."<br>
><br>
><br>
> Today's Topics:<br>
><br>
> 1. Re: The format of potential file in example Al100<br>
> workfunction (Giovanni Cantele)<br>
> 2. citing PSLibrary (Merlin Meheut)<br>
> 3. Re: citing PSLibrary (Giuseppe Mattioli)<br>
> 4. Re: negative occupations in DFT+U for nonmagnetic<br>
> semiconductor (Mostafa Youssef)<br>
> 5. Re: Specifying initial velocities in MD (Ilya Ryabinkin)<br>
> 6. General question on restarted calculation (Cameron Foss)<br>
> 7. vc_relax calc. stopped converging (Vishal Gupta)<br>
> 8. TiO2, ZO2 and BaTiO3 nanoclusters (Andrey Chibisov)<br>
> 9. RE : Regarding PDOS (efi dwi indari)<br>
> 10. Band Diagram: Regarding (Suresh A)<br>
> 11. xmgrace installation problem (Vijay Khanal)<br>
> 12. Re: xmgrace installation problem (Mike Atambo)<br>
> 13. Re: xmgrace installation problem (Giovanni Cantele)<br>
> 14. Re: Band Diagram: Regarding (Giovanni Cantele)<br>
><br>
><br>
> ----------------------------------------------------------------------<br>
><br>
> Message: 1<br>
> Date: Tue, 22 Mar 2016 12:37:04 +0100<br>
> From: Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>
> Subject: Re: [Pw_forum] The format of potential file in example Al100<br>
> workfunction<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:26AEF445-16EF-4CA1-B471-2F5AA4AEC056@spin.cnr.it">26AEF445-16EF-4CA1-B471-2F5AA4AEC056@spin.cnr.it</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> L3:<br>
> WRITE (iunplot, '(3f20.10,i6)') gcutm, dual, ecutwfc<br>
><br>
> ecutwfc = input variable, kinetic energy cutoff (Ry) for wave functions<br>
><br>
> dual = ecutrho/ecutwfc, where ecutrho=kinetic energy cutoff (Ry) for<br>
> charge density and potential<br>
><br>
> by default dual=4, this can be easily obtained by representing the charge<br>
> density in terms of the Fourier expansions of the Kohn-Sham orbitals,<br>
> dual should be set >4 only if not norm conserving pseudo potentials are<br>
> used in the calculation<br>
><br>
><br>
> gcutm : ecutrho/(2 pi/a)^2, cut-off for |G|^2<br>
><br>
><br>
> L4:<br>
> WRITE (iunplot, '(i4,3x,a2,3x,f5.2)') &<br>
> (nt, atm (nt), zv (nt), nt=1, ntyp)<br>
><br>
> so, in your case, atomic species nt=1 has symbol atm(nt)=Al with valence<br>
> zv(nt)=3 because the pseudo you use to represent that atom (Al) is built<br>
> using three electrons in the valence<br>
><br>
> Giovanni<br>
><br>
><br>
><br>
> > On 22 Mar 2016, at 03:50, Yue-Wen Fang <<a href="mailto:yuewen.fang@gmail.com">yuewen.fang@gmail.com</a>> wrote:<br>
> ><br>
> > Dear Prof. Giovanni,<br>
> ><br>
> > Thanks for your answer. I read it and average.f90, but still don't know<br>
> the specific meaning of L3 and 3.00 in L4. Could you help explain them?<br>
> ><br>
> > Thanks for your time.<br>
> ><br>
> ><br>
> > L1: 18 18 120 18 18 120 4 1<br>
> > L2: 6 5.42350901 0.00000000 6.36396103<br>
> 0.00000000 0.00000000 0.00000000<br>
> > L3: 74.5076722547(gcutm) 4.0000000000(dual)<br>
> 25.000000000(ecuwfc) 11<br>
> > L4: 1 Al 3.00(zv?)<br>
> > L5: 1 0.000000000 0.000000000 4.242640687 1<br>
> > L6: 2 0.500000000 0.500000000 3.535533906 1<br>
> > L7: 3 0.000000000 0.000000000 2.828427125 1<br>
> > L8: 4 0.500000000 0.500000000 2.121320344 1<br>
> ><br>
> > Bests<br>
> > Fang<br>
> ><br>
> > 2016-03-15 18:42 GMT+08:00 Giovanni Cantele <<br>
> <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a> <mailto:<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>>>:<br>
> > see PP/src/write_io_header.f90<br>
> ><br>
> > Giovanni<br>
> ><br>
> >> On 15 Mar 2016, at 09:05, Yue-Wen Fang <<a href="mailto:yuewen.fang@gmail.com">yuewen.fang@gmail.com</a> <mailto:<br>
> <a href="mailto:yuewen.fang@gmail.com">yuewen.fang@gmail.com</a>>> wrote:<br>
> >><br>
> >> Dear users,<br>
> >><br>
> >> In the example of the workfunction for Al(100), we can get a file<br>
> "Al100.pot" after executing pp.x after runing pp.x<br>
> >><br>
> >> The header part in the file is shown below (L1, L2... denote the line<br>
> numbers):<br>
> >><br>
> >> L1: 18 18 120 18 18 120 4 1<br>
> >> L2: 6 5.42350901 0.00000000 6.36396103<br>
> 0.00000000 0.00000000 0.00000000<br>
> >> L3: 74.5076722547 4.0000000000 25.0000000000 11<br>
> >> L4: 1 Al 3.00<br>
> >> L5: 1 0.000000000 0.000000000 4.242640687 1<br>
> >> L6: 2 0.500000000 0.500000000 3.535533906 1<br>
> >> L7: 3 0.000000000 0.000000000 2.828427125 1<br>
> >> L8: 4 0.500000000 0.500000000 2.121320344 1<br>
> >><br>
> >> Could anyone explain the meaning of this part? I didn't find the code<br>
> in pwscf which generates the header part.<br>
> >><br>
> >> Actually I can guess some of them like FFT grid and coordinates, but<br>
> I'm not sure for each number shown above. I appreciate experienced users'<br>
> giving a hand. Many thanks.<br>
> >><br>
> >> Bests<br>
> >> Fang<br>
> >> --<br>
> >><br>
> ------------------------------------------------------------------------------------------------------------<br>
> >> Yue-Wen FANG, PhD candidate<br>
> >> East China Normal University? <<a href="http://english.ecnu.edu.cn/" rel="noreferrer" target="_blank">http://english.ecnu.edu.cn/</a>><br>
> >><br>
> >><br>
> >><br>
> >> _______________________________________________<br>
> >> Pw_forum mailing list<br>
> >> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
> >> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a> <<br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a>><br>
> > --<br>
> ><br>
> > Giovanni Cantele, PhD<br>
> > CNR-SPIN<br>
> > c/o Dipartimento di Fisica<br>
> > Universita' di Napoli "Federico II"<br>
> > Complesso Universitario M. S. Angelo - Ed. 6<br>
> > Via Cintia, I-80126, Napoli, Italy<br>
> > e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a> <mailto:<br>
> <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>
> > Phone: +39 081 676910<br>
> > Skype contact: giocan74<br>
> ><br>
> > ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" rel="noreferrer" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a> <<br>
> <a href="http://www.researcherid.com/rid/A-1951-2009" rel="noreferrer" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a>><br>
> > Web page: <a href="http://people.na.infn.it/~cantele" rel="noreferrer" target="_blank">http://people.na.infn.it/~cantele</a> <<br>
> <a href="http://people.na.infn.it/~cantele" rel="noreferrer" target="_blank">http://people.na.infn.it/~cantele</a>><br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a> <<br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a>><br>
> ><br>
> ><br>
> ><br>
> > --<br>
> ><br>
> ------------------------------------------------------------------------------------------------------------<br>
> > Yue-Wen FANG, PhD candidate<br>
> > East China Normal University? <<a href="http://english.ecnu.edu.cn/" rel="noreferrer" target="_blank">http://english.ecnu.edu.cn/</a>><br>
> ><br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
> --<br>
><br>
> Giovanni Cantele, PhD<br>
> CNR-SPIN<br>
> c/o Dipartimento di Fisica<br>
> Universita' di Napoli "Federico II"<br>
> Complesso Universitario M. S. Angelo - Ed. 6<br>
> Via Cintia, I-80126, Napoli, Italy<br>
> e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>
> Phone: +39 081 676910<br>
> Skype contact: giocan74<br>
><br>
> ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" rel="noreferrer" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>
> Web page: <a href="http://people.na.infn.it/~cantele" rel="noreferrer" target="_blank">http://people.na.infn.it/~cantele</a><br>
><br>
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><br>
> ------------------------------<br>
><br>
> Message: 2<br>
> Date: Tue, 22 Mar 2016 12:23:34 +0000<br>
> From: Merlin Meheut <<a href="mailto:merlin.meheut@gmail.com">merlin.meheut@gmail.com</a>><br>
> Subject: [Pw_forum] citing PSLibrary<br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> Message-ID:<br>
> <<br>
> <a href="mailto:CAOZRYoC2-NTt63LKbjCwf5BzUoqVqs0PxLoLod7P4QdkA%2B1pJg@mail.gmail.com">CAOZRYoC2-NTt63LKbjCwf5BzUoqVqs0PxLoLod7P4QdkA+1pJg@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Dear PWSCF users,<br>
><br>
> I have made important use of some pseudopotentials present in the<br>
> PSLibrary, and I would like to describe them in a publication. More<br>
> precisely, I used the pseudopotentials Mg.blyp-spn-rrkjus_psl.1.0.0.UPF,<br>
> K.blyp-spn-rrkjus_psl.1.0.0.UPF, and Li.blyp-sl-rrkjus_psl.1.0.0.UPF.<br>
><br>
> Do you have any advice on how to describe them, and/or on how to cite the<br>
> PSLIbrary (version 1.0.0)?<br>
><br>
> Thank you very much for any advice,<br>
><br>
> Best regards,<br>
><br>
> Merlin Meheut<br>
><br>
> --<br>
> Merlin M?heut<br>
> adresse labo:<br>
> GET - OMP - Universit? Paul Sabatier<br>
> 14 avenue Edouard Belin<br>
> 31400 Toulouse<br>
> FRANCE<br>
> tel: (+33) 5 61 33 26 17<br>
> -------------- next part --------------<br>
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><br>
> ------------------------------<br>
><br>
> Message: 3<br>
> Date: Tue, 22 Mar 2016 13:49:05 +0100<br>
> From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
> Subject: Re: [Pw_forum] citing PSLibrary<br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> Message-ID: <4817076.5OUG813eSe@amore2><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
><br>
> Dear Merlin<br>
><br>
> Dal Corso, A. Comput. Mater. Sci. 2014, 95, 337?350.<br>
><br>
> HTH<br>
> Giuseppe<br>
><br>
> On Tuesday, March 22, 2016 12:23:34 PM Merlin Meheut wrote:<br>
> > Dear PWSCF users,<br>
> ><br>
> > I have made important use of some pseudopotentials present in the<br>
> > PSLibrary, and I would like to describe them in a publication. More<br>
> > precisely, I used the pseudopotentials Mg.blyp-spn-rrkjus_psl.1.0.0.UPF,<br>
> > K.blyp-spn-rrkjus_psl.1.0.0.UPF, and Li.blyp-sl-rrkjus_psl.1.0.0.UPF.<br>
> ><br>
> > Do you have any advice on how to describe them, and/or on how to cite the<br>
> > PSLIbrary (version 1.0.0)?<br>
> ><br>
> > Thank you very much for any advice,<br>
> ><br>
> > Best regards,<br>
> ><br>
> > Merlin Meheut<br>
><br>
> ********************************************************<br>
> - Article premier - Les hommes naissent et demeurent<br>
> libres et ?gaux en droits. Les distinctions sociales<br>
> ne peuvent ?tre fond?es que sur l'utilit? commune<br>
> - Article 2 - Le but de toute association politique<br>
> est la conservation des droits naturels et<br>
> imprescriptibles de l'homme. Ces droits sont la libert?,<br>
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>
> ********************************************************<br>
><br>
> Giuseppe Mattioli<br>
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
> v. Salaria Km 29,300 - C.P. 10<br>
> I 00015 - Monterotondo Stazione (RM), Italy<br>
> Tel + 39 06 90672836 - Fax +39 06 90672316<br>
> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
> <a href="http://www.ism.cnr.it/english/staff/mattiolig" rel="noreferrer" target="_blank">http://www.ism.cnr.it/english/staff/mattiolig</a><br>
> ResearcherID: F-6308-2012<br>
><br>
><br>
><br>
> ------------------------------<br>
><br>
> Message: 4<br>
> Date: Tue, 22 Mar 2016 14:28:37 +0000<br>
> From: Mostafa Youssef <<a href="mailto:myoussef@mit.edu">myoussef@mit.edu</a>><br>
> Subject: Re: [Pw_forum] negative occupations in DFT+U for nonmagnetic<br>
> semiconductor<br>
> To: "<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <<br>
> <a href="mailto:0AE34FFC1339F64387D182A8D7E4D99B6D18A9DB@OC11EXPO32.exchange.mit.edu">0AE34FFC1339F64387D182A8D7E4D99B6D18A9DB@OC11EXPO32.exchange.mit.edu</a>><br>
> Content-Type: text/plain; charset="iso-8859-1"<br>
><br>
> Thank you for the clarification, Prof. de Gironcoli. I think I<br>
> misinterpreted the meaning of the matrix elements.<br>
><br>
> Best Regards,<br>
> Mostafa<br>
> -------------- next part --------------<br>
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><br>
> ------------------------------<br>
><br>
> Message: 5<br>
> Date: Tue, 22 Mar 2016 10:30:44 -0400<br>
> From: Ilya Ryabinkin <<a href="mailto:igryabinkin@gmail.com">igryabinkin@gmail.com</a>><br>
> Subject: Re: [Pw_forum] Specifying initial velocities in MD<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <CAHcT10qrp7Et0KTgeKUjh7nZYN=<br>
> <a href="mailto:SJ7pRqg7j0PD9zvmRv3GRXA@mail.gmail.com">SJ7pRqg7j0PD9zvmRv3GRXA@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset=UTF-8<br>
><br>
> Well, I figured it out by myself... Here is a short tutorial for those<br>
> who might be interested.<br>
><br>
> All below is pertinent to QE 5.2.1.<br>
> There is an undocumented feature allowing one to specify initial<br>
> velocities.<br>
><br>
> 1. Add to the input list<br>
> &IONS<br>
> ion_velocities = 'from_input'<br>
> /<br>
><br>
> 2. Add a new input card "ATOMIC_VELOCITIES".<br>
><br>
> Here is the quotation from the source code (read_card_f90):<br>
> ! ATOMIC_VELOCITIES<br>
> !<br>
> ! read velocities (in atomic units) from standard input<br>
> !<br>
> ! Syntax:<br>
> !<br>
> ! ATOMIC_VELOCITIES<br>
> ! label(1) Vx(1) Vy(1) Vz(1)<br>
> ! ....<br>
> ! label(n) Vx(n) Vy(n) Vz(n)<br>
> !<br>
> ! Example:<br>
> !<br>
> ! ???<br>
> !<br>
> ! Where:<br>
> !<br>
> ! label (character(len=4)) atomic label<br>
> ! Vx(:), Vy(:) and Vz(:) (REAL) x, y and z velocity components of<br>
> ! the ions<br>
> !<br>
><br>
><br>
> Two caveats:<br>
> Caveat #1. Velocities are given in bohr/1Rut, not in atomic units as<br>
> the source says!<br>
><br>
> Caveat #2. If there are no frozen atoms in a cell, the center-of-mass<br>
> velocity will be subtracted from<br>
> the given velocities leading to a different value of the initial<br>
> kinetic energy. If any of atomic coordinate is<br>
> frozen, the velocities are assigned as given.<br>
><br>
><br>
> --<br>
> *******************************************************<br>
> Ilya Ryabinkin<br>
> Postdoctoral Scholar<br>
> Physical and Environmental Sciences<br>
> University of Toronto Scarborough<br>
> <a href="http://www.utsc.utoronto.ca/~aizmaylov/Members.html" rel="noreferrer" target="_blank">http://www.utsc.utoronto.ca/~aizmaylov/Members.html</a><br>
> *******************************************************<br>
><br>
><br>
> ------------------------------<br>
><br>
> Message: 6<br>
> Date: Tue, 22 Mar 2016 16:29:20 -0400<br>
> From: Cameron Foss <<a href="mailto:cjfoss@umass.edu">cjfoss@umass.edu</a>><br>
> Subject: [Pw_forum] General question on restarted calculation<br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> Message-ID:<br>
> <CANUcA0PcWSystyeUB0RqfUD=b=<br>
> <a href="mailto:1xqTcB1j1mNk5fBRJvpkc72g@mail.gmail.com">1xqTcB1j1mNk5fBRJvpkc72g@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Hello all,<br>
><br>
> I have had mixed results with restarted calculations when calculating<br>
> phonons in TMD MoSe2. Particularly, a dispersion obtained from an<br>
> interrupted simulation that was restarted (after an unplanned stop)<br>
> returned an 'ok' dispersion despite having some negative frequencies in the<br>
> ZA branch (the ZA being the characteristic quadratic flexural phonon mode<br>
> in 2D materials). This 'ok' dispersion was calculated on a 6x6x4 MP grid<br>
> size. In an attempt to refine the simulation and avoid numerical errors, I<br>
> increased the MP grid size to 17x17x1 (in literature a 2D grid size<br>
> definition has been used to generate the dispersion of other 2D materials<br>
> like MoS2) and implemented controlled stops within walltime limits to avoid<br>
> unplanned interruptions in the simulation. Another change between the old<br>
> and new simulation was the fact that I isolated the monolayer in the middle<br>
> of the unit cell rather than resting at the bottom (I have provided both<br>
> input scripts). The dispersion obtained from this latter simulation was<br>
> practically nonsense as if the input file defined a highly unstable<br>
> structure despite the convergence of relaxation calculations. In short the<br>
> first interrupted simulation on a more coarse MP grid yield far better<br>
> results than the isolated denser grid simulation. Is there any insight as<br>
> to what possible errors that may have occurred? or is it possible that I<br>
> did not trace the BZ appropriately as a result of the height offset? (I did<br>
> attempt to trace along the z-direction at the Gamma and K points and their<br>
> values were accurate and invariant of z despite the rest of the dispersion<br>
> being completely incorrect)<br>
><br>
> %% the first input file that gave an ok dispersion %%<br>
> Phonons in MoSe2<br>
> &control<br>
> calculation='scf'<br>
> restart_mode='from_scratch',<br>
> !pseudo_dir='directory where pseudopotentials are stored/',<br>
> !outdir='directory where large files are written/'<br>
> pseudo_dir='/home/cjfoss/espresso-5.1/pseudo/',<br>
> outdir='/oasis/scratch/cjfoss/temp_project/out'<br>
> prefix='mose2PH',<br>
> /<br>
> &system<br>
> ibrav=4, celldm(1)=6.2134195, celldm(3)=8,<br>
> nat=3, ntyp=2, ecutwfc =140<br>
> /<br>
> &electrons<br>
> conv_thr = 1.0d-14<br>
> mixing_beta = 0.7<br>
> /<br>
> ATOMIC_SPECIES<br>
> Mo 95.94 Mo.pw-mt_fhi.UPF<br>
> Se 78.96 Se.pw-mt_fhi.UPF<br>
> ATOMIC_POSITIONS alat<br>
> Se 0.000000000 0.000000000 0.000000000<br>
> Mo 0.500000000 0.288675135 0.493465193<br>
> Se 0.000000000 0.000000000 0.986930347<br>
> K_POINTS automatic<br>
> 6 6 4 1 1 1<br>
><br>
><br>
> %% the second input file that gave bad results %%<br>
> Phonons in MoSe2<br>
> &control<br>
> calculation='scf'<br>
> restart_mode='from_scratch',<br>
> !pseudo_dir='directory where pseudopotentials are stored/',<br>
> !outdir='directory where large files are written/'<br>
> pseudo_dir='/home/cjfoss/espresso-5.1/pseudo/',<br>
> outdir='/home/cjfoss/espresso-5.1/2dout'<br>
> prefix='mose2PH_v7',<br>
> /<br>
> &system<br>
> ibrav=4, celldm(1)=6.2134195, celldm(3)=8,<br>
> nat=3, ntyp=2, ecutwfc =140<br>
> /<br>
> &electrons<br>
> conv_thr = 1.0d-12<br>
> mixing_beta = 0.7<br>
> /<br>
> ATOMIC_SPECIES<br>
> Mo 95.94 Mo.pw-mt_fhi.UPF<br>
> Se 78.96 Se.pw-mt_fhi.UPF<br>
> ATOMIC_POSITIONS alat<br>
> Se 0.000000000 0.000000000 3.000000000<br>
> Mo 0.500000000 0.288675135 3.493465193<br>
> Se 0.000000000 0.000000000 3.986930347<br>
> K_POINTS automatic<br>
> 17 17 1 1 1 1<br>
><br>
> %% note the main differences are the MP grid size and the z-direction<br>
> offset.<br>
><br>
> Any insight is welcome!<br>
><br>
> Best regards,<br>
> Cameron<br>
> -------------- next part --------------<br>
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><br>
> ------------------------------<br>
><br>
> Message: 7<br>
> Date: Wed, 23 Mar 2016 07:16:33 +0530<br>
> From: Vishal Gupta <<a href="mailto:vishal.gupta@iitrpr.ac.in">vishal.gupta@iitrpr.ac.in</a>><br>
> Subject: [Pw_forum] vc_relax calc. stopped converging<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <CANAZiL-+ZKJGtUfG-+mhqGQ2EO3rUVpsjfzQGGs=<br>
> <a href="mailto:HndFEeaGXw@mail.gmail.com">HndFEeaGXw@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Hi all,<br>
> I've been running a vc_relax calculation on a 40 atom system. The<br>
> calculation worked fine for some cycles. The total force had come down to<br>
> 0.108 and when the no of cycles was complete, I started another calculation<br>
> with the final atomic positions and lattice parametres.<br>
> In this new file, the force started increasing and it increased to 0.2 and<br>
> now the iterations don't converge even in 400 steps.<br>
> The CELL parameters are :-<br>
> [&Ions/]<br>
> /<br>
> &CELL<br>
> cell_dynamics= 'damp-w' ,<br>
> cell_dofree='xy' ,<br>
> /<br>
><br>
> Please tell me where am I making the mistake.<br>
> Thank You.<br>
> Best Regards,<br>
> Vishal Gupta<br>
><br>
> B.Tech. 3rd year Mechanical<br>
> Indian Institute of Technology Ropar<br>
> Rupnagar (140001), Punjab, India.<br>
> Email :- <a href="mailto:vishal.gupta@iitrpr.ac.in">vishal.gupta@iitrpr.ac.in</a><br>
> RMML, IIT Ropar<br>
> <<br>
> <a href="https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people" rel="noreferrer" target="_blank">https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people</a><br>
> ><br>
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><br>
> ------------------------------<br>
><br>
> Message: 8<br>
> Date: Wed, 23 Mar 2016 12:23:22 +1000<br>
> From: Andrey Chibisov <<a href="mailto:andreichibisov@yandex.ru">andreichibisov@yandex.ru</a>><br>
> Subject: [Pw_forum] TiO2, ZO2 and BaTiO3 nanoclusters<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:1844551458699802@web27g.yandex.ru">1844551458699802@web27g.yandex.ru</a>><br>
> Content-Type: text/plain; charset="us-ascii"<br>
><br>
> An HTML attachment was scrubbed...<br>
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><br>
> ------------------------------<br>
><br>
> Message: 9<br>
> Date: Wed, 23 Mar 2016 10:03:34 +0700<br>
> From: efi dwi indari <<a href="mailto:efidwiindari@gmail.com">efidwiindari@gmail.com</a>><br>
> Subject: [Pw_forum] RE : Regarding PDOS<br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> Message-ID:<br>
> <CAHN8SfnTEAdbwTsO28xSKsQJryGirtgDjO0qzs_8uccmhdgG=<br>
> <a href="mailto:g@mail.gmail.com">g@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Dear Mr. Sushant Kumar Behera,<br>
><br>
> I use gnuplot. There is a nice tutorial at this following link :<br>
> <a href="http://people.duke.edu/~hpgavin/gnuplot.html" rel="noreferrer" target="_blank">http://people.duke.edu/~hpgavin/gnuplot.html</a><br>
><br>
> Hope it helps.<br>
><br>
> Best Regards,<br>
><br>
> Efi Dwi Indari<br>
> Research Assistant Institut Teknologi Bandung<br>
> -------------- next part --------------<br>
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><br>
> ------------------------------<br>
><br>
> Message: 10<br>
> Date: Wed, 23 Mar 2016 10:03:39 +0530<br>
> From: Suresh A <<a href="mailto:suresh2007pgp19@gmail.com">suresh2007pgp19@gmail.com</a>><br>
> Subject: [Pw_forum] Band Diagram: Regarding<br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> Message-ID:<br>
> <<br>
> <a href="mailto:CAE_UR%2BWMxfq7eH0g%2BSWy5wi08_fYa1iDhKCK-eZud_qnKOkSYQ@mail.gmail.com">CAE_UR+WMxfq7eH0g+SWy5wi08_fYa1iDhKCK-eZud_qnKOkSYQ@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Dear All,<br>
> Band structure is plotted using plotband.x executable in<br>
> espresso. Can one use plotband.x to do other things like colouring band<br>
> structures, differentiating specific band with different colour and making<br>
> journal publication quality pictures?. If there is other software please<br>
> direct me towards it.<br>
> Thanks in advance<br>
> With Regards,<br>
> A.Suresh,<br>
> Research Scholar,<br>
> Madurai Kamaraj University,<br>
> Madurai.<br>
> -------------- next part --------------<br>
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><br>
> ------------------------------<br>
><br>
> Message: 11<br>
> Date: Tue, 22 Mar 2016 21:49:40 -0700<br>
> From: Vijay Khanal <<a href="mailto:vj.khanal20@gmail.com">vj.khanal20@gmail.com</a>><br>
> Subject: [Pw_forum] xmgrace installation problem<br>
> To: pw_forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <CAJ+hQ2cOPmJG5jhVdtRaJo8Gik3MEMSnTtEZ7H=<br>
> <a href="mailto:Xup85jK5sVQ@mail.gmail.com">Xup85jK5sVQ@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Dear everyone,<br>
><br>
> I am a novice user of Quantum Espresso. I have been facing the following<br>
> issue since the day I had tried to visualize the bandstructure of Silicon.<br>
><br>
> I was trying to install xmgrace in my mac OSX Yosemite(10.10.5). Following<br>
> the installation steps, looks like the dependency(MOTIF) is not installed.<br>
> I tired installing it from<br>
><br>
> <a href="http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg" rel="noreferrer" target="_blank">http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg</a><br>
> ,<br>
> it actually is installed; but then when I get back to xmgrace installation,<br>
> it says "configure: error: M*tif has not been found". I tried with its<br>
> source too (<br>
><br>
> <a href="http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz" rel="noreferrer" target="_blank">http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz</a><br>
> ),<br>
> but couldn't do it. Please let me know how I can get rid of this issue.<br>
><br>
> If there exists any easier alternative to xmgrace, that would be even<br>
> better.<br>
><br>
> Thank you so much for your time!<br>
><br>
><br>
> Sincerely,<br>
> Vijay Khanal<br>
> *Vijay Khanal*<br>
> Department of Physics<br>
> University of Nevada, Reno<br>
> Phone:(1-*775-440-7036)*<br>
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><br>
> ------------------------------<br>
><br>
> Message: 12<br>
> Date: Wed, 23 Mar 2016 09:17:31 +0000<br>
> From: Mike Atambo <<a href="mailto:mikeat4999@gmail.com">mikeat4999@gmail.com</a>><br>
> Subject: Re: [Pw_forum] xmgrace installation problem<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <CAEBLkK-LeNT1=<br>
> <a href="mailto:mbFG8FifbkXLskJZ4YraQg5du1-LyuYODtTzQ@mail.gmail.com">mbFG8FifbkXLskJZ4YraQg5du1-LyuYODtTzQ@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Hi Vijay,<br>
> You may want to give more details (like the error when installing Motif)<br>
> this will help other Mac users to spot your particular error,<br>
> but, that said iv heard of something called brew for MAC users, try it,<br>
> here are some instructions on stackoverflow:<br>
> <a href="http://stackoverflow.com/a/28999461/1908184" rel="noreferrer" target="_blank">http://stackoverflow.com/a/28999461/1908184</a><br>
><br>
> On Wed, Mar 23, 2016 at 5:50 AM Vijay Khanal <<a href="mailto:vj.khanal20@gmail.com">vj.khanal20@gmail.com</a>><br>
> wrote:<br>
><br>
> > Dear everyone,<br>
> ><br>
> > I am a novice user of Quantum Espresso. I have been facing the following<br>
> > issue since the day I had tried to visualize the bandstructure of<br>
> Silicon.<br>
> ><br>
> > I was trying to install xmgrace in my mac OSX Yosemite(10.10.5).<br>
> Following<br>
> > the installation steps, looks like the dependency(MOTIF) is not<br>
> installed.<br>
> > I tired installing it from<br>
> ><br>
> <a href="http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg" rel="noreferrer" target="_blank">http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg</a><br>
> ,<br>
> > it actually is installed; but then when I get back to xmgrace<br>
> installation,<br>
> > it says "configure: error: M*tif has not been found". I tried with its<br>
> > source too (<br>
> ><br>
> <a href="http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz" rel="noreferrer" target="_blank">http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz</a><br>
> ),<br>
> > but couldn't do it. Please let me know how I can get rid of this issue.<br>
> ><br>
> > If there exists any easier alternative to xmgrace, that would be even<br>
> > better.<br>
> ><br>
> > Thank you so much for your time!<br>
> ><br>
> ><br>
> > Sincerely,<br>
> > Vijay Khanal<br>
> > *Vijay Khanal*<br>
> > Department of Physics<br>
> > University of Nevada, Reno<br>
> > Phone:(1-*775-440-7036)*<br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
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><br>
> ------------------------------<br>
><br>
> Message: 13<br>
> Date: Wed, 23 Mar 2016 10:34:16 +0100<br>
> From: Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>
> Subject: Re: [Pw_forum] xmgrace installation problem<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:BA659F88-736C-4AEB-A660-50C74AC8187D@spin.cnr.it">BA659F88-736C-4AEB-A660-50C74AC8187D@spin.cnr.it</a>><br>
> Content-Type: text/plain; charset="us-ascii"<br>
><br>
> you can use gnu plot but else xmgrace.<br>
><br>
> For Mac Os X the most straightforward way to install those packages in<br>
> through macports, see instruction at<br>
> <a href="https://www.macports.org" rel="noreferrer" target="_blank">https://www.macports.org</a> <<a href="https://www.macports.org/" rel="noreferrer" target="_blank">https://www.macports.org/</a>><br>
> on how to install MacPOrts and, then, external packages.<br>
><br>
> Giovanni<br>
><br>
><br>
> > On 23 Mar 2016, at 05:49, Vijay Khanal <<a href="mailto:vj.khanal20@gmail.com">vj.khanal20@gmail.com</a>> wrote:<br>
> ><br>
> > Dear everyone,<br>
> ><br>
> > I am a novice user of Quantum Espresso. I have been facing the following<br>
> issue since the day I had tried to visualize the bandstructure of Silicon.<br>
> ><br>
> > I was trying to install xmgrace in my mac OSX Yosemite(10.10.5).<br>
> Following the installation steps, looks like the dependency(MOTIF) is not<br>
> installed. I tired installing it from<br>
> <a href="http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg" rel="noreferrer" target="_blank">http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg</a><br>
> <<br>
> <a href="http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg" rel="noreferrer" target="_blank">http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg</a>>,<br>
> it actually is installed; but then when I get back to xmgrace installation,<br>
> it says "configure: error: M*tif has not been found". I tried with its<br>
> source too (<br>
> <a href="http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz" rel="noreferrer" target="_blank">http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz</a><br>
> <<br>
> <a href="http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz" rel="noreferrer" target="_blank">http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz</a>>),<br>
> but couldn't do it. Please let me know how I can get rid of this issue.<br>
> ><br>
> > If there exists any easier alternative to xmgrace, that would be even<br>
> better.<br>
> ><br>
> > Thank you so much for your time!<br>
> ><br>
> ><br>
> > Sincerely,<br>
> > Vijay Khanal<br>
> > Vijay Khanal<br>
> > Department of Physics<br>
> > University of Nevada, Reno<br>
> > Phone:(1-775-440-7036)<br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
> --<br>
><br>
> Giovanni Cantele, PhD<br>
> CNR-SPIN<br>
> c/o Dipartimento di Fisica<br>
> Universita' di Napoli "Federico II"<br>
> Complesso Universitario M. S. Angelo - Ed. 6<br>
> Via Cintia, I-80126, Napoli, Italy<br>
> e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>
> Phone: +39 081 676910<br>
> Skype contact: giocan74<br>
><br>
> ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" rel="noreferrer" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>
> Web page: <a href="http://people.na.infn.it/~cantele" rel="noreferrer" target="_blank">http://people.na.infn.it/~cantele</a><br>
><br>
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><br>
> ------------------------------<br>
><br>
> Message: 14<br>
> Date: Wed, 23 Mar 2016 10:36:59 +0100<br>
> From: Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>
> Subject: Re: [Pw_forum] Band Diagram: Regarding<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:CA65D738-231A-4608-9182-814733D4E715@spin.cnr.it">CA65D738-231A-4608-9182-814733D4E715@spin.cnr.it</a>><br>
> Content-Type: text/plain; charset="us-ascii"<br>
><br>
> any software able to plot data files, like gnu plot, xmgrace, etc. is<br>
> suitable for plotting high quality pictures, under Linux/MacOsX<br>
> environments.<br>
><br>
> Giovanni<br>
><br>
><br>
> > On 23 Mar 2016, at 05:33, Suresh A <<a href="mailto:suresh2007pgp19@gmail.com">suresh2007pgp19@gmail.com</a>> wrote:<br>
> ><br>
> > Dear All,<br>
> > Band structure is plotted using plotband.x executable in<br>
> espresso. Can one use plotband.x to do other things like colouring band<br>
> structures, differentiating specific band with different colour and making<br>
> journal publication quality pictures?. If there is other software please<br>
> direct me towards it.<br>
> > Thanks in advance<br>
> > With Regards,<br>
> > A.Suresh,<br>
> > Research Scholar,<br>
> > Madurai Kamaraj University,<br>
> > Madurai.<br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
> --<br>
><br>
> Giovanni Cantele, PhD<br>
> CNR-SPIN<br>
> c/o Dipartimento di Fisica<br>
> Universita' di Napoli "Federico II"<br>
> Complesso Universitario M. S. Angelo - Ed. 6<br>
> Via Cintia, I-80126, Napoli, Italy<br>
> e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>
> Phone: +39 081 676910<br>
> Skype contact: giocan74<br>
><br>
> ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" rel="noreferrer" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>
> Web page: <a href="http://people.na.infn.it/~cantele" rel="noreferrer" target="_blank">http://people.na.infn.it/~cantele</a><br>
><br>
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> Pw_forum mailing list<br>
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<br>
Message: 5<br>
Date: Sat, 26 Mar 2016 10:35:36 +0530<br>
From: Vishal Gupta <<a href="mailto:vishal.gupta@iitrpr.ac.in">vishal.gupta@iitrpr.ac.in</a>><br>
Subject: [Pw_forum] vc_relax calc. stopped converging<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CANAZiL_gwz0RKY_FfqWQgpfZ1W-Nx_1M9FSdkj0aH%2BirnXP0%2BA@mail.gmail.com">CANAZiL_gwz0RKY_FfqWQgpfZ1W-Nx_1M9FSdkj0aH+irnXP0+A@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi all,<br>
I've been running a vc_relax calculation on a 40 atom system. The<br>
calculation worked fine for some cycles. The total force had come down to<br>
0.108. After some time. the force started increasing and it increased to<br>
0.2 and now the iterations don't converge even in 400 steps.<br>
The CELL parameters are :-<br>
[&Ions/]<br>
/<br>
&CELL<br>
cell_dynamics= 'damp-w' ,<br>
cell_dofree='xy' ,<br>
/<br>
P.S. Ive tried doing it with 'damp-pr' also but the same problem persists.<br>
Please tell me where am I making the mistake.<br>
Thank You.<br>
Best Regards,<br>
Vishal Gupta<br>
<br>
B.Tech. 3rd year Mechanical<br>
Indian Institute of Technology Ropar<br>
Rupnagar (140001), Punjab, India.<br>
Email :- <a href="mailto:vishal.gupta@iitrpr.ac.in">vishal.gupta@iitrpr.ac.in</a><br>
RMML, IIT Ropar<br>
<<a href="https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people" rel="noreferrer" target="_blank">https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people</a>><br>
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<br>
Message: 6<br>
Date: Sat, 26 Mar 2016 10:21:28 +0100 (CET)<br>
From: Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a>><br>
Subject: Re: [Pw_forum] Fiorentini-Methefessel: Surface energy<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:alpine.DEB.2.10.1603261013310.11281@wigner.ens.fr">alpine.DEB.2.10.1603261013310.11281@wigner.ens.fr</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
<br>
Dear Elliot,<br>
<br>
I am not sure if I understood correctly your description, but basically:<br>
You plot the energy per layer as a function of the inverse of number of<br>
layers, so starting from the definition<br>
<br>
E_surf = [ E_slab(N) - N * E_bulk ] / ( 2 A ) ,<br>
<br>
where<br>
<br>
Esurf = surface energy per unit area A - sometimes one plots the surface<br>
energy per unit cell; 2 because the slab has two surfaces,<br>
<br>
E_slab(N) = total energy of the slab of N layers<br>
<br>
E_bulk = the "unknown" bulk energy<br>
<br>
Rewriting ? la Fiorentini et Methfessel,<br>
<br>
E_slab(N)/N = 2A (1/N) E_surf + E_bulk<br>
<br>
which is equivalent of an equation<br>
<br>
y = 2A E_surf x + E_bulk ^= a x + b<br>
<br>
where E_surf and E_bulk are the unknowns, obtained from the fit. So how do<br>
you find E_bulk from this equation (hint: What happens when N -><br>
infinity?)? And what does the slope yield?<br>
<br>
Greetings from Paris,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris<br>
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br>
<br>
<br>
On Fri, 25 Mar 2016, Elliot S. MENKAH wrote:<br>
<br>
><br>
> Hello Everyone,<br>
><br>
> In reference to the papers Extracting convergent surface energies from slab calculations, 1996, and Surface e<br>
> nergies, work functions, and surface relaxations of low index metallic surfaces from first-principles, 2009,<br>
> I'm trying to compute surface energies with the Fiorentini-Methefessel technique.<br>
><br>
> I'm extracting the bulk energy from a linear plot of total energy vrs N.<br>
><br>
> I computed the total energies of nickel surface (100) with 12, 14, 16,<br>
> 18 and 20 atomic layers.<br>
><br>
> I made a plot of total energies vrs N(Number of layers) and i got the<br>
> equation y = 0.24897 - 171.79x<br>
><br>
> With the slope being -171.79, am I right to say the bulk energy is<br>
> -171.79Ry?<br>
><br>
> Is this the right way of going about the Fiorentini-Methfessel technique?<br>
><br>
> Can someone please point me in the right direction<br>
><br>
> Thank you.<br>
><br>
> Kind Regards,<br>
><br>
> Elliot.<br>
><br>
> --<br>
> Elliot Sarpong Menkah<br>
> Graduate Student - Computational Chemistry / Computational Material Science.<br>
> Theoretical and Computational Chemistry<br>
> Dept. of Chemistry<br>
> Kwame Nkrumah University of Science and Technology (KNUST),<br>
> Private Mail Bag,<br>
> Kumasi,<br>
> Ghana.<br>
> Mobile:+233-243-055-717,+233-202-929-058<br>
><br>
><br>
> Alt. Email: <a href="mailto:esmenkah@knust.edu.gh">esmenkah@knust.edu.gh</a><br>
> <a href="mailto:elliotsmenkah@gmail.com">elliotsmenkah@gmail.com</a><br>
> <a href="mailto:elliotsmenkah@hotmail.com">elliotsmenkah@hotmail.com</a><br>
><br>
> webpage: <a href="http://chemistry.knust.edu.gh/MMC/group-members/ESMenkah" rel="noreferrer" target="_blank">http://chemistry.knust.edu.gh/MMC/group-members/ESMenkah</a><br>
><br>
><br>
<br>
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</blockquote></div>