Hi everyone, 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.
Regards. On Mar 26, 2016 4:30 PM, <[email protected]> wrote: > Send Pw_forum mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Fiorentini-Methefessel: Surface energy (Elliot S. MENKAH) > 2. Re: TiO2, ZO2 and BaTiO3 nanoclusters (Giuseppe Mattioli) > 3. High symmetry Kpoint for band structure calculation for > ibrav=-12 (Ridwan Agbaoye) > 4. Re: Pw_forum Digest, Vol 104, Issue 21 (Vijay Khanal) > 5. vc_relax calc. stopped converging (Vishal Gupta) > 6. Re: Fiorentini-Methefessel: Surface energy (Ari P Seitsonen) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 25 Mar 2016 12:19:18 +0000 > From: "Elliot S. MENKAH" <[email protected]> > Subject: [Pw_forum] Fiorentini-Methefessel: Surface energy > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > Hello Everyone, > > In reference to the papers *Extracting convergent surface energies from > slab calculations, 1996,* and *Surface energies, work functions, and > surface relaxations of low index > metallic **surfaces from first-principles,* 2009, I'm trying to compute > surface energies with the Fiorentini-Methefessel technique. > > I'm extracting the bulk energy from a linear plot of total energy vrs N. > > I computed the total energies of nickel surface (100) with 12, 14, 16, > 18 and 20 atomic layers. > > I made a plot of total energies vrs N(Number of layers) and i got the > equation y = 0.24897 - 171.79x > > With the slope being -171.79, am I right to say the bulk energy is > -171.79Ry? > > Is this the right way of going about the Fiorentini-Methfessel technique? > > Can someone please point me in the right direction > > Thank you. > > Kind Regards, > > Elliot. > > -- > Elliot Sarpong Menkah > Graduate Student - Computational Chemistry / Computational Material > Science. > Theoretical and Computational Chemistry > Dept. of Chemistry > Kwame Nkrumah University of Science and Technology (KNUST), > Private Mail Bag, > Kumasi, > Ghana. > Mobile:+233-243-055-717,+233-202-929-058 > > > Alt. Email: [email protected] > [email protected] > [email protected] > > webpage: http://chemistry.knust.edu.gh/MMC/group-members/ESMenkah > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160325/4b8d40d0/attachment-0001.html > > ------------------------------ > > Message: 2 > Date: Fri, 25 Mar 2016 14:00:52 +0100 > From: Giuseppe Mattioli <[email protected]> > Subject: Re: [Pw_forum] TiO2, ZO2 and BaTiO3 nanoclusters > To: [email protected] > Message-ID: <5592743.pJqNtu1jHW@amore2> > Content-Type: text/plain; charset="ISO-8859-1" > > > Dear Andrey > Sorry for the late reply. > > > I read the manual. So, need I take the parameters assume_isolated? > > Yes, the Makov-Payne implementation of assume_isolated, e.g., provides > decoupling of long-range electrostatic interaction between periodically > replicated images of your clusters, as well as an estimate of the vacuum > level, useful to the "absolute" alignment of band edges of different > 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 > the environ homepage here: > > http://www.quantum-environment.org/ > > > I read the manual. So, need I take the parameters lda_plus_u? > > Yes, but you should know what you are doing... Read carefully the DFT+U > review papers, specially this one: > > Himmetoglu et al International Journal of Quantum Chemistry 2014, 114, 14 > > 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: > > Agapito et al Phys. Rev. X 5, 011006 2015 > > and for a "semiempirical" estimate of U in the cases of TiO2 and ZnO you > may read my papers (for ZnO also the SuppInfo): > > J. Phys. Chem. C 2012, 116, 15439 > J. Phys. Chem. C 2014, 118, 29928 > > HTH > Giuseppe > > On Wednesday, March 23, 2016 12:23:22 PM Andrey Chibisov wrote: > > Dear Colleagues! > > I have some questions. > > I want to calculate the electronic structure of the TiO2, ZO2 and BaTiO3 > nanoclusters and get good value of bandgap. > > I read the manual. So, need I take the parameters assume_isolated and > lda_plus_u? > > > > -- > > Best regards, > > Andrey Chibisov. Ph.D. > > Numerical method of mathematical physics Laboratory, > > Computational Center, Russian Academy of Sciences. > > Khabarovsk, Russia > > Web page: https://www.researchgate.net/profile/A_Chibisov > > http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM), Italy > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <[email protected]> > http://www.ism.cnr.it/english/staff/mattiolig > ResearcherID: F-6308-2012 > > > > ------------------------------ > > Message: 3 > Date: Fri, 25 Mar 2016 21:43:13 +0000 (UTC) > From: Ridwan Agbaoye <[email protected]> > Subject: [Pw_forum] High symmetry Kpoint for band structure > calculation for ibrav=-12 > To: PWSCF Forum <[email protected]> > Message-ID: > <[email protected]> > Content-Type: text/plain; charset="utf-8" > > Good day all > I appreciate the forum support all this while, i am grateful > > 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 .? > I will appreciate if i can get literatures that can guide me on how to > determine the high symmetry point > Agbaoye, Ridwan OlamideFederal University of Agriculture, AbeokutaM.Sc(in > view) > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160325/a23e9129/attachment-0001.html > > ------------------------------ > > Message: 4 > Date: Fri, 25 Mar 2016 20:30:09 -0700 > From: Vijay Khanal <[email protected]> > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 104, Issue 21 > To: pw_forum <[email protected]> > Message-ID: > <CAJ+hQ2c6mETzAgszK0VPEk=VEMm6wvk8u3-hn= > [email protected]> > Content-Type: text/plain; charset="utf-8" > > Dear QE users, > > Being a novice user, I am not entirely sure why would we like to do > *nscf *calculations > even if we have *scf *and *relax* calculations. Looks like we need nscf for > post-processing of Bandstructure calculations, but there should definitely > be more genuine reasons for doing that, I believe. Could you please clarify > it for me? > > Thank you. > > Respectfully, > Vijay Khanal. > > > > *Vijay Khanal* > Department of Physics > University of Nevada, Reno > Phone:(1-*775-440-7036)* > > > On Wed, Mar 23, 2016 at 4:00 AM, <[email protected]> wrote: > > > Send Pw_forum mailing list submissions to > > [email protected] > > > > To subscribe or unsubscribe via the World Wide Web, visit > > http://pwscf.org/mailman/listinfo/pw_forum > > or, via email, send a message with subject or body 'help' to > > [email protected] > > > > You can reach the person managing the list at > > [email protected] > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of Pw_forum digest..." > > > > > > Today's Topics: > > > > 1. Re: The format of potential file in example Al100 > > workfunction (Giovanni Cantele) > > 2. citing PSLibrary (Merlin Meheut) > > 3. Re: citing PSLibrary (Giuseppe Mattioli) > > 4. Re: negative occupations in DFT+U for nonmagnetic > > semiconductor (Mostafa Youssef) > > 5. Re: Specifying initial velocities in MD (Ilya Ryabinkin) > > 6. General question on restarted calculation (Cameron Foss) > > 7. vc_relax calc. stopped converging (Vishal Gupta) > > 8. TiO2, ZO2 and BaTiO3 nanoclusters (Andrey Chibisov) > > 9. RE : Regarding PDOS (efi dwi indari) > > 10. Band Diagram: Regarding (Suresh A) > > 11. xmgrace installation problem (Vijay Khanal) > > 12. Re: xmgrace installation problem (Mike Atambo) > > 13. Re: xmgrace installation problem (Giovanni Cantele) > > 14. Re: Band Diagram: Regarding (Giovanni Cantele) > > > > > > ---------------------------------------------------------------------- > > > > Message: 1 > > Date: Tue, 22 Mar 2016 12:37:04 +0100 > > From: Giovanni Cantele <[email protected]> > > Subject: Re: [Pw_forum] The format of potential file in example Al100 > > workfunction > > To: PWSCF Forum <[email protected]> > > Message-ID: <[email protected]> > > Content-Type: text/plain; charset="utf-8" > > > > L3: > > WRITE (iunplot, '(3f20.10,i6)') gcutm, dual, ecutwfc > > > > ecutwfc = input variable, kinetic energy cutoff (Ry) for wave functions > > > > dual = ecutrho/ecutwfc, where ecutrho=kinetic energy cutoff (Ry) for > > charge density and potential > > > > by default dual=4, this can be easily obtained by representing the charge > > density in terms of the Fourier expansions of the Kohn-Sham orbitals, > > dual should be set >4 only if not norm conserving pseudo potentials are > > used in the calculation > > > > > > gcutm : ecutrho/(2 pi/a)^2, cut-off for |G|^2 > > > > > > L4: > > WRITE (iunplot, '(i4,3x,a2,3x,f5.2)') & > > (nt, atm (nt), zv (nt), nt=1, ntyp) > > > > so, in your case, atomic species nt=1 has symbol atm(nt)=Al with valence > > zv(nt)=3 because the pseudo you use to represent that atom (Al) is built > > using three electrons in the valence > > > > Giovanni > > > > > > > > > On 22 Mar 2016, at 03:50, Yue-Wen Fang <[email protected]> wrote: > > > > > > Dear Prof. Giovanni, > > > > > > Thanks for your answer. I read it and average.f90, but still don't know > > the specific meaning of L3 and 3.00 in L4. Could you help explain them? > > > > > > Thanks for your time. > > > > > > > > > L1: 18 18 120 18 18 120 4 1 > > > L2: 6 5.42350901 0.00000000 6.36396103 > > 0.00000000 0.00000000 0.00000000 > > > L3: 74.5076722547(gcutm) 4.0000000000(dual) > > 25.000000000(ecuwfc) 11 > > > L4: 1 Al 3.00(zv?) > > > L5: 1 0.000000000 0.000000000 4.242640687 1 > > > L6: 2 0.500000000 0.500000000 3.535533906 1 > > > L7: 3 0.000000000 0.000000000 2.828427125 1 > > > L8: 4 0.500000000 0.500000000 2.121320344 1 > > > > > > Bests > > > Fang > > > > > > 2016-03-15 18:42 GMT+08:00 Giovanni Cantele < > > [email protected] <mailto:[email protected]>>: > > > see PP/src/write_io_header.f90 > > > > > > Giovanni > > > > > >> On 15 Mar 2016, at 09:05, Yue-Wen Fang <[email protected] > <mailto: > > [email protected]>> wrote: > > >> > > >> Dear users, > > >> > > >> In the example of the workfunction for Al(100), we can get a file > > "Al100.pot" after executing pp.x after runing pp.x > > >> > > >> The header part in the file is shown below (L1, L2... denote the line > > numbers): > > >> > > >> L1: 18 18 120 18 18 120 4 1 > > >> L2: 6 5.42350901 0.00000000 6.36396103 > > 0.00000000 0.00000000 0.00000000 > > >> L3: 74.5076722547 4.0000000000 25.0000000000 11 > > >> L4: 1 Al 3.00 > > >> L5: 1 0.000000000 0.000000000 4.242640687 1 > > >> L6: 2 0.500000000 0.500000000 3.535533906 1 > > >> L7: 3 0.000000000 0.000000000 2.828427125 1 > > >> L8: 4 0.500000000 0.500000000 2.121320344 1 > > >> > > >> Could anyone explain the meaning of this part? I didn't find the code > > in pwscf which generates the header part. > > >> > > >> Actually I can guess some of them like FFT grid and coordinates, but > > I'm not sure for each number shown above. I appreciate experienced users' > > giving a hand. Many thanks. > > >> > > >> Bests > > >> Fang > > >> -- > > >> > > > ------------------------------------------------------------------------------------------------------------ > > >> Yue-Wen FANG, PhD candidate > > >> East China Normal University? <http://english.ecnu.edu.cn/> > > >> > > >> > > >> > > >> _______________________________________________ > > >> Pw_forum mailing list > > >> [email protected] <mailto:[email protected]> > > >> http://pwscf.org/mailman/listinfo/pw_forum < > > http://pwscf.org/mailman/listinfo/pw_forum> > > > -- > > > > > > Giovanni Cantele, PhD > > > CNR-SPIN > > > c/o Dipartimento di Fisica > > > Universita' di Napoli "Federico II" > > > Complesso Universitario M. S. Angelo - Ed. 6 > > > Via Cintia, I-80126, Napoli, Italy > > > e-mail: [email protected] <mailto: > > [email protected]> > > > Phone: +39 081 676910 > > > Skype contact: giocan74 > > > > > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 < > > http://www.researcherid.com/rid/A-1951-2009> > > > Web page: http://people.na.infn.it/~cantele < > > http://people.na.infn.it/~cantele> > > > > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > [email protected] <mailto:[email protected]> > > > http://pwscf.org/mailman/listinfo/pw_forum < > > http://pwscf.org/mailman/listinfo/pw_forum> > > > > > > > > > > > > -- > > > > > > ------------------------------------------------------------------------------------------------------------ > > > Yue-Wen FANG, PhD candidate > > > East China Normal University? <http://english.ecnu.edu.cn/> > > > > > > > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > [email protected] > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > > > > Giovanni Cantele, PhD > > CNR-SPIN > > c/o Dipartimento di Fisica > > Universita' di Napoli "Federico II" > > Complesso Universitario M. S. Angelo - Ed. 6 > > Via Cintia, I-80126, Napoli, Italy > > e-mail: [email protected] > > Phone: +39 081 676910 > > Skype contact: giocan74 > > > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > > Web page: http://people.na.infn.it/~cantele > > > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20160322/6106a735/attachment-0001.html > > > > ------------------------------ > > > > Message: 2 > > Date: Tue, 22 Mar 2016 12:23:34 +0000 > > From: Merlin Meheut <[email protected]> > > Subject: [Pw_forum] citing PSLibrary > > To: [email protected] > > Message-ID: > > < > > caozryoc2-ntt63lkbjcwf5bzuoqvqs0pxlolod7p4qdka+1...@mail.gmail.com> > > Content-Type: text/plain; charset="utf-8" > > > > Dear PWSCF users, > > > > I have made important use of some pseudopotentials present in the > > PSLibrary, and I would like to describe them in a publication. More > > precisely, I used the pseudopotentials Mg.blyp-spn-rrkjus_psl.1.0.0.UPF, > > K.blyp-spn-rrkjus_psl.1.0.0.UPF, and Li.blyp-sl-rrkjus_psl.1.0.0.UPF. > > > > Do you have any advice on how to describe them, and/or on how to cite the > > PSLIbrary (version 1.0.0)? > > > > Thank you very much for any advice, > > > > Best regards, > > > > Merlin Meheut > > > > -- > > Merlin M?heut > > adresse labo: > > GET - OMP - Universit? Paul Sabatier > > 14 avenue Edouard Belin > > 31400 Toulouse > > FRANCE > > tel: (+33) 5 61 33 26 17 > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20160322/45018274/attachment-0001.html > > > > ------------------------------ > > > > Message: 3 > > Date: Tue, 22 Mar 2016 13:49:05 +0100 > > From: Giuseppe Mattioli <[email protected]> > > Subject: Re: [Pw_forum] citing PSLibrary > > To: [email protected] > > Message-ID: <4817076.5OUG813eSe@amore2> > > Content-Type: text/plain; charset="utf-8" > > > > > > Dear Merlin > > > > Dal Corso, A. Comput. Mater. Sci. 2014, 95, 337?350. > > > > HTH > > Giuseppe > > > > On Tuesday, March 22, 2016 12:23:34 PM Merlin Meheut wrote: > > > Dear PWSCF users, > > > > > > I have made important use of some pseudopotentials present in the > > > PSLibrary, and I would like to describe them in a publication. More > > > precisely, I used the pseudopotentials > Mg.blyp-spn-rrkjus_psl.1.0.0.UPF, > > > K.blyp-spn-rrkjus_psl.1.0.0.UPF, and Li.blyp-sl-rrkjus_psl.1.0.0.UPF. > > > > > > Do you have any advice on how to describe them, and/or on how to cite > the > > > PSLIbrary (version 1.0.0)? > > > > > > Thank you very much for any advice, > > > > > > Best regards, > > > > > > Merlin Meheut > > > > ******************************************************** > > - Article premier - Les hommes naissent et demeurent > > libres et ?gaux en droits. Les distinctions sociales > > ne peuvent ?tre fond?es que sur l'utilit? commune > > - Article 2 - Le but de toute association politique > > est la conservation des droits naturels et > > imprescriptibles de l'homme. Ces droits sont la libert?, > > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > > ******************************************************** > > > > Giuseppe Mattioli > > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > > v. Salaria Km 29,300 - C.P. 10 > > I 00015 - Monterotondo Stazione (RM), Italy > > Tel + 39 06 90672836 - Fax +39 06 90672316 > > E-mail: <[email protected]> > > http://www.ism.cnr.it/english/staff/mattiolig > > ResearcherID: F-6308-2012 > > > > > > > > ------------------------------ > > > > Message: 4 > > Date: Tue, 22 Mar 2016 14:28:37 +0000 > > From: Mostafa Youssef <[email protected]> > > Subject: Re: [Pw_forum] negative occupations in DFT+U for nonmagnetic > > semiconductor > > To: "[email protected]" <[email protected]> > > Message-ID: > > < > > 0ae34ffc1339f64387d182a8d7e4d99b6d18a...@oc11expo32.exchange.mit.edu> > > Content-Type: text/plain; charset="iso-8859-1" > > > > Thank you for the clarification, Prof. de Gironcoli. I think I > > misinterpreted the meaning of the matrix elements. > > > > Best Regards, > > Mostafa > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20160322/7c35818b/attachment-0001.html > > > > ------------------------------ > > > > Message: 5 > > Date: Tue, 22 Mar 2016 10:30:44 -0400 > > From: Ilya Ryabinkin <[email protected]> > > Subject: Re: [Pw_forum] Specifying initial velocities in MD > > To: PWSCF Forum <[email protected]> > > Message-ID: > > <CAHcT10qrp7Et0KTgeKUjh7nZYN= > > [email protected]> > > Content-Type: text/plain; charset=UTF-8 > > > > Well, I figured it out by myself... Here is a short tutorial for those > > who might be interested. > > > > All below is pertinent to QE 5.2.1. > > There is an undocumented feature allowing one to specify initial > > velocities. > > > > 1. Add to the input list > > &IONS > > ion_velocities = 'from_input' > > / > > > > 2. Add a new input card "ATOMIC_VELOCITIES". > > > > Here is the quotation from the source code (read_card_f90): > > ! ATOMIC_VELOCITIES > > ! > > ! read velocities (in atomic units) from standard input > > ! > > ! Syntax: > > ! > > ! ATOMIC_VELOCITIES > > ! label(1) Vx(1) Vy(1) Vz(1) > > ! .... > > ! label(n) Vx(n) Vy(n) Vz(n) > > ! > > ! Example: > > ! > > ! ??? > > ! > > ! Where: > > ! > > ! label (character(len=4)) atomic label > > ! Vx(:), Vy(:) and Vz(:) (REAL) x, y and z velocity components of > > ! the ions > > ! > > > > > > Two caveats: > > Caveat #1. Velocities are given in bohr/1Rut, not in atomic units as > > the source says! > > > > Caveat #2. If there are no frozen atoms in a cell, the center-of-mass > > velocity will be subtracted from > > the given velocities leading to a different value of the initial > > kinetic energy. If any of atomic coordinate is > > frozen, the velocities are assigned as given. > > > > > > -- > > ******************************************************* > > Ilya Ryabinkin > > Postdoctoral Scholar > > Physical and Environmental Sciences > > University of Toronto Scarborough > > http://www.utsc.utoronto.ca/~aizmaylov/Members.html > > ******************************************************* > > > > > > ------------------------------ > > > > Message: 6 > > Date: Tue, 22 Mar 2016 16:29:20 -0400 > > From: Cameron Foss <[email protected]> > > Subject: [Pw_forum] General question on restarted calculation > > To: [email protected] > > Message-ID: > > <CANUcA0PcWSystyeUB0RqfUD=b= > > [email protected]> > > Content-Type: text/plain; charset="utf-8" > > > > Hello all, > > > > I have had mixed results with restarted calculations when calculating > > phonons in TMD MoSe2. Particularly, a dispersion obtained from an > > interrupted simulation that was restarted (after an unplanned stop) > > returned an 'ok' dispersion despite having some negative frequencies in > the > > ZA branch (the ZA being the characteristic quadratic flexural phonon mode > > in 2D materials). This 'ok' dispersion was calculated on a 6x6x4 MP grid > > size. In an attempt to refine the simulation and avoid numerical errors, > I > > increased the MP grid size to 17x17x1 (in literature a 2D grid size > > definition has been used to generate the dispersion of other 2D materials > > like MoS2) and implemented controlled stops within walltime limits to > avoid > > unplanned interruptions in the simulation. Another change between the old > > and new simulation was the fact that I isolated the monolayer in the > middle > > of the unit cell rather than resting at the bottom (I have provided both > > input scripts). The dispersion obtained from this latter simulation was > > practically nonsense as if the input file defined a highly unstable > > structure despite the convergence of relaxation calculations. In short > the > > first interrupted simulation on a more coarse MP grid yield far better > > results than the isolated denser grid simulation. Is there any insight as > > to what possible errors that may have occurred? or is it possible that I > > did not trace the BZ appropriately as a result of the height offset? (I > did > > attempt to trace along the z-direction at the Gamma and K points and > their > > values were accurate and invariant of z despite the rest of the > dispersion > > being completely incorrect) > > > > %% the first input file that gave an ok dispersion %% > > Phonons in MoSe2 > > &control > > calculation='scf' > > restart_mode='from_scratch', > > !pseudo_dir='directory where pseudopotentials are stored/', > > !outdir='directory where large files are written/' > > pseudo_dir='/home/cjfoss/espresso-5.1/pseudo/', > > outdir='/oasis/scratch/cjfoss/temp_project/out' > > prefix='mose2PH', > > / > > &system > > ibrav=4, celldm(1)=6.2134195, celldm(3)=8, > > nat=3, ntyp=2, ecutwfc =140 > > / > > &electrons > > conv_thr = 1.0d-14 > > mixing_beta = 0.7 > > / > > ATOMIC_SPECIES > > Mo 95.94 Mo.pw-mt_fhi.UPF > > Se 78.96 Se.pw-mt_fhi.UPF > > ATOMIC_POSITIONS alat > > Se 0.000000000 0.000000000 0.000000000 > > Mo 0.500000000 0.288675135 0.493465193 > > Se 0.000000000 0.000000000 0.986930347 > > K_POINTS automatic > > 6 6 4 1 1 1 > > > > > > %% the second input file that gave bad results %% > > Phonons in MoSe2 > > &control > > calculation='scf' > > restart_mode='from_scratch', > > !pseudo_dir='directory where pseudopotentials are stored/', > > !outdir='directory where large files are written/' > > pseudo_dir='/home/cjfoss/espresso-5.1/pseudo/', > > outdir='/home/cjfoss/espresso-5.1/2dout' > > prefix='mose2PH_v7', > > / > > &system > > ibrav=4, celldm(1)=6.2134195, celldm(3)=8, > > nat=3, ntyp=2, ecutwfc =140 > > / > > &electrons > > conv_thr = 1.0d-12 > > mixing_beta = 0.7 > > / > > ATOMIC_SPECIES > > Mo 95.94 Mo.pw-mt_fhi.UPF > > Se 78.96 Se.pw-mt_fhi.UPF > > ATOMIC_POSITIONS alat > > Se 0.000000000 0.000000000 3.000000000 > > Mo 0.500000000 0.288675135 3.493465193 > > Se 0.000000000 0.000000000 3.986930347 > > K_POINTS automatic > > 17 17 1 1 1 1 > > > > %% note the main differences are the MP grid size and the z-direction > > offset. > > > > Any insight is welcome! > > > > Best regards, > > Cameron > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20160322/39b0e2a9/attachment-0001.html > > > > ------------------------------ > > > > Message: 7 > > Date: Wed, 23 Mar 2016 07:16:33 +0530 > > From: Vishal Gupta <[email protected]> > > Subject: [Pw_forum] vc_relax calc. stopped converging > > To: PWSCF Forum <[email protected]> > > Message-ID: > > <CANAZiL-+ZKJGtUfG-+mhqGQ2EO3rUVpsjfzQGGs= > > [email protected]> > > Content-Type: text/plain; charset="utf-8" > > > > Hi all, > > I've been running a vc_relax calculation on a 40 atom system. The > > calculation worked fine for some cycles. The total force had come down to > > 0.108 and when the no of cycles was complete, I started another > calculation > > with the final atomic positions and lattice parametres. > > In this new file, the force started increasing and it increased to 0.2 > and > > now the iterations don't converge even in 400 steps. > > The CELL parameters are :- > > [&Ions/] > > / > > &CELL > > cell_dynamics= 'damp-w' , > > cell_dofree='xy' , > > / > > > > Please tell me where am I making the mistake. > > Thank You. > > Best Regards, > > Vishal Gupta > > > > B.Tech. 3rd year Mechanical > > Indian Institute of Technology Ropar > > Rupnagar (140001), Punjab, India. > > Email :- [email protected] > > RMML, IIT Ropar > > < > > > https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people > > > > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20160323/f5c1d98a/attachment-0001.html > > > > ------------------------------ > > > > Message: 8 > > Date: Wed, 23 Mar 2016 12:23:22 +1000 > > From: Andrey Chibisov <[email protected]> > > Subject: [Pw_forum] TiO2, ZO2 and BaTiO3 nanoclusters > > To: PWSCF Forum <[email protected]> > > Message-ID: <[email protected]> > > Content-Type: text/plain; charset="us-ascii" > > > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20160323/2d121742/attachment-0001.html > > > > ------------------------------ > > > > Message: 9 > > Date: Wed, 23 Mar 2016 10:03:34 +0700 > > From: efi dwi indari <[email protected]> > > Subject: [Pw_forum] RE : Regarding PDOS > > To: [email protected] > > Message-ID: > > <CAHN8SfnTEAdbwTsO28xSKsQJryGirtgDjO0qzs_8uccmhdgG= > > [email protected]> > > Content-Type: text/plain; charset="utf-8" > > > > Dear Mr. Sushant Kumar Behera, > > > > I use gnuplot. There is a nice tutorial at this following link : > > http://people.duke.edu/~hpgavin/gnuplot.html > > > > Hope it helps. > > > > Best Regards, > > > > Efi Dwi Indari > > Research Assistant Institut Teknologi Bandung > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20160323/b7be6450/attachment-0001.html > > > > ------------------------------ > > > > Message: 10 > > Date: Wed, 23 Mar 2016 10:03:39 +0530 > > From: Suresh A <[email protected]> > > Subject: [Pw_forum] Band Diagram: Regarding > > To: [email protected] > > Message-ID: > > < > > cae_ur+wmxfq7eh0g+swy5wi08_fya1idhkck-ezud_qnkok...@mail.gmail.com> > > Content-Type: text/plain; charset="utf-8" > > > > Dear All, > > Band structure is plotted using plotband.x executable in > > espresso. Can one use plotband.x to do other things like colouring band > > structures, differentiating specific band with different colour and > making > > journal publication quality pictures?. If there is other software please > > direct me towards it. > > Thanks in advance > > With Regards, > > A.Suresh, > > Research Scholar, > > Madurai Kamaraj University, > > Madurai. > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20160323/47ded011/attachment-0001.html > > > > ------------------------------ > > > > Message: 11 > > Date: Tue, 22 Mar 2016 21:49:40 -0700 > > From: Vijay Khanal <[email protected]> > > Subject: [Pw_forum] xmgrace installation problem > > To: pw_forum <[email protected]> > > Message-ID: > > <CAJ+hQ2cOPmJG5jhVdtRaJo8Gik3MEMSnTtEZ7H= > > [email protected]> > > Content-Type: text/plain; charset="utf-8" > > > > Dear everyone, > > > > I am a novice user of Quantum Espresso. I have been facing the following > > issue since the day I had tried to visualize the bandstructure of > Silicon. > > > > I was trying to install xmgrace in my mac OSX Yosemite(10.10.5). > Following > > the installation steps, looks like the dependency(MOTIF) is not > installed. > > I tired installing it from > > > > > http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg > > , > > it actually is installed; but then when I get back to xmgrace > installation, > > it says "configure: error: M*tif has not been found". I tried with its > > source too ( > > > > > http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz > > ), > > but couldn't do it. Please let me know how I can get rid of this issue. > > > > If there exists any easier alternative to xmgrace, that would be even > > better. > > > > Thank you so much for your time! > > > > > > Sincerely, > > Vijay Khanal > > *Vijay Khanal* > > Department of Physics > > University of Nevada, Reno > > Phone:(1-*775-440-7036)* > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20160322/a90be4a0/attachment-0001.html > > > > ------------------------------ > > > > Message: 12 > > Date: Wed, 23 Mar 2016 09:17:31 +0000 > > From: Mike Atambo <[email protected]> > > Subject: Re: [Pw_forum] xmgrace installation problem > > To: PWSCF Forum <[email protected]> > > Message-ID: > > <CAEBLkK-LeNT1= > > [email protected]> > > Content-Type: text/plain; charset="utf-8" > > > > Hi Vijay, > > You may want to give more details (like the error when installing Motif) > > this will help other Mac users to spot your particular error, > > but, that said iv heard of something called brew for MAC users, try it, > > here are some instructions on stackoverflow: > > http://stackoverflow.com/a/28999461/1908184 > > > > On Wed, Mar 23, 2016 at 5:50 AM Vijay Khanal <[email protected]> > > wrote: > > > > > Dear everyone, > > > > > > I am a novice user of Quantum Espresso. I have been facing the > following > > > issue since the day I had tried to visualize the bandstructure of > > Silicon. > > > > > > I was trying to install xmgrace in my mac OSX Yosemite(10.10.5). > > Following > > > the installation steps, looks like the dependency(MOTIF) is not > > installed. > > > I tired installing it from > > > > > > http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg > > , > > > it actually is installed; but then when I get back to xmgrace > > installation, > > > it says "configure: error: M*tif has not been found". I tried with its > > > source too ( > > > > > > http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz > > ), > > > but couldn't do it. Please let me know how I can get rid of this issue. > > > > > > If there exists any easier alternative to xmgrace, that would be even > > > better. > > > > > > Thank you so much for your time! > > > > > > > > > Sincerely, > > > Vijay Khanal > > > *Vijay Khanal* > > > Department of Physics > > > University of Nevada, Reno > > > Phone:(1-*775-440-7036)* > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > [email protected] > > > http://pwscf.org/mailman/listinfo/pw_forum > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20160323/74e6cc4b/attachment-0001.html > > > > ------------------------------ > > > > Message: 13 > > Date: Wed, 23 Mar 2016 10:34:16 +0100 > > From: Giovanni Cantele <[email protected]> > > Subject: Re: [Pw_forum] xmgrace installation problem > > To: PWSCF Forum <[email protected]> > > Message-ID: <[email protected]> > > Content-Type: text/plain; charset="us-ascii" > > > > you can use gnu plot but else xmgrace. > > > > For Mac Os X the most straightforward way to install those packages in > > through macports, see instruction at > > https://www.macports.org <https://www.macports.org/> > > on how to install MacPOrts and, then, external packages. > > > > Giovanni > > > > > > > On 23 Mar 2016, at 05:49, Vijay Khanal <[email protected]> wrote: > > > > > > Dear everyone, > > > > > > I am a novice user of Quantum Espresso. I have been facing the > following > > issue since the day I had tried to visualize the bandstructure of > Silicon. > > > > > > I was trying to install xmgrace in my mac OSX Yosemite(10.10.5). > > Following the installation steps, looks like the dependency(MOTIF) is not > > installed. I tired installing it from > > > http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg > > < > > > http://www.ist-inc.com/motif/download/motif_files/openmotif-compat-2.1.32_IST.macosx10.5.dmg > >, > > it actually is installed; but then when I get back to xmgrace > installation, > > it says "configure: error: M*tif has not been found". I tried with its > > source too ( > > > http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz > > < > > > http://www.ist-inc.com/motif/download/motif_files/openmotif-2.1.32_IST.source.tar.gz > >), > > but couldn't do it. Please let me know how I can get rid of this issue. > > > > > > If there exists any easier alternative to xmgrace, that would be even > > better. > > > > > > Thank you so much for your time! > > > > > > > > > Sincerely, > > > Vijay Khanal > > > Vijay Khanal > > > Department of Physics > > > University of Nevada, Reno > > > Phone:(1-775-440-7036) > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > [email protected] > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > > > > Giovanni Cantele, PhD > > CNR-SPIN > > c/o Dipartimento di Fisica > > Universita' di Napoli "Federico II" > > Complesso Universitario M. S. Angelo - Ed. 6 > > Via Cintia, I-80126, Napoli, Italy > > e-mail: [email protected] > > Phone: +39 081 676910 > > Skype contact: giocan74 > > > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > > Web page: http://people.na.infn.it/~cantele > > > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20160323/135507e4/attachment-0001.html > > > > ------------------------------ > > > > Message: 14 > > Date: Wed, 23 Mar 2016 10:36:59 +0100 > > From: Giovanni Cantele <[email protected]> > > Subject: Re: [Pw_forum] Band Diagram: Regarding > > To: PWSCF Forum <[email protected]> > > Message-ID: <[email protected]> > > Content-Type: text/plain; charset="us-ascii" > > > > any software able to plot data files, like gnu plot, xmgrace, etc. is > > suitable for plotting high quality pictures, under Linux/MacOsX > > environments. > > > > Giovanni > > > > > > > On 23 Mar 2016, at 05:33, Suresh A <[email protected]> wrote: > > > > > > Dear All, > > > Band structure is plotted using plotband.x executable in > > espresso. Can one use plotband.x to do other things like colouring band > > structures, differentiating specific band with different colour and > making > > journal publication quality pictures?. If there is other software please > > direct me towards it. > > > Thanks in advance > > > With Regards, > > > A.Suresh, > > > Research Scholar, > > > Madurai Kamaraj University, > > > Madurai. > > > _______________________________________________ > > > Pw_forum mailing list > > > [email protected] > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > > > > Giovanni Cantele, PhD > > CNR-SPIN > > c/o Dipartimento di Fisica > > Universita' di Napoli "Federico II" > > Complesso Universitario M. S. Angelo - Ed. 6 > > Via Cintia, I-80126, Napoli, Italy > > e-mail: [email protected] > > Phone: +39 081 676910 > > Skype contact: giocan74 > > > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > > Web page: http://people.na.infn.it/~cantele > > > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20160323/00008f29/attachment-0001.html > > > > ------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > End of Pw_forum Digest, Vol 104, Issue 21 > > ***************************************** > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160325/04cbffe7/attachment-0001.html > > ------------------------------ > > Message: 5 > Date: Sat, 26 Mar 2016 10:35:36 +0530 > From: Vishal Gupta <[email protected]> > Subject: [Pw_forum] vc_relax calc. stopped converging > To: PWSCF Forum <[email protected]> > Message-ID: > < > canazil_gwz0rky_ffqwqgpfz1w-nx_1m9fsdkj0ah+irnxp...@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. After some time. 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' , > / > P.S. Ive tried doing it with 'damp-pr' also but the same problem persists. > Please tell me where am I making the mistake. > Thank You. > Best Regards, > Vishal Gupta > > B.Tech. 3rd year Mechanical > Indian Institute of Technology Ropar > Rupnagar (140001), Punjab, India. > Email :- [email protected] > RMML, IIT Ropar > < > https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160326/7e54c449/attachment-0001.html > > ------------------------------ > > Message: 6 > Date: Sat, 26 Mar 2016 10:21:28 +0100 (CET) > From: Ari P Seitsonen <[email protected]> > Subject: Re: [Pw_forum] Fiorentini-Methefessel: Surface energy > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > > Dear Elliot, > > I am not sure if I understood correctly your description, but basically: > You plot the energy per layer as a function of the inverse of number of > layers, so starting from the definition > > E_surf = [ E_slab(N) - N * E_bulk ] / ( 2 A ) , > > where > > Esurf = surface energy per unit area A - sometimes one plots the surface > energy per unit cell; 2 because the slab has two surfaces, > > E_slab(N) = total energy of the slab of N layers > > E_bulk = the "unknown" bulk energy > > Rewriting ? la Fiorentini et Methfessel, > > E_slab(N)/N = 2A (1/N) E_surf + E_bulk > > which is equivalent of an equation > > y = 2A E_surf x + E_bulk ^= a x + b > > where E_surf and E_bulk are the unknowns, obtained from the fit. So how do > you find E_bulk from this equation (hint: What happens when N -> > infinity?)? And what does the slope yield? > > Greetings from Paris, > > apsi > > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ > Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > > On Fri, 25 Mar 2016, Elliot S. MENKAH wrote: > > > > > Hello Everyone, > > > > In reference to the papers Extracting convergent surface energies from > slab calculations, 1996, and Surface e > > nergies, work functions, and surface relaxations of low index metallic > surfaces from first-principles, 2009, > > I'm trying to compute surface energies with the Fiorentini-Methefessel > technique. > > > > I'm extracting the bulk energy from a linear plot of total energy vrs N. > > > > I computed the total energies of nickel surface (100) with 12, 14, 16, > > 18 and 20 atomic layers. > > > > I made a plot of total energies vrs N(Number of layers) and i got the > > equation y = 0.24897 - 171.79x > > > > With the slope being -171.79, am I right to say the bulk energy is > > -171.79Ry? > > > > Is this the right way of going about the Fiorentini-Methfessel technique? > > > > Can someone please point me in the right direction > > > > Thank you. > > > > Kind Regards, > > > > Elliot. > > > > -- > > Elliot Sarpong Menkah > > Graduate Student - Computational Chemistry / Computational Material > Science. > > Theoretical and Computational Chemistry > > Dept. of Chemistry > > Kwame Nkrumah University of Science and Technology (KNUST), > > Private Mail Bag, > > Kumasi, > > Ghana. > > Mobile:+233-243-055-717,+233-202-929-058 > > > > > > Alt. Email: [email protected] > > [email protected] > > [email protected] > > > > webpage: http://chemistry.knust.edu.gh/MMC/group-members/ESMenkah > > > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 104, Issue 24 > ***************************************** > >
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