Dear Giuseppe, Thanks for suggestion. I could install 5.0.2. version.
*Dr. Shyam G Khambholja,* *Assistant Professor of Physics, * *Indus University,* *Ahmedabad, * *Gujarat, INDIA * *Cell No. : +91 999 888 3867, +91 846 062 8048* On Fri, Apr 19, 2013 at 3:30 PM, <pw_forum-request at pwscf.org> wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > 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 > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. pseudopotential for Hg (shiva mokhavat) > 2. Re: Installation error (Giuseppe Mattioli) > 3. Re : problem with scf in ruthenium - textbook example > (Alexander Kulesza) > 4. Re: pseudopotential for Hg (Giuseppe Mattioli) > 5. Re: Pw_forum Digest, Vol 70, Issue 17 (Swati Khatta) > 6. Re: pseudopotential for Hg (shiva mokhavat) > 7. Re: Pw_forum Digest, Vol 70, Issue 17 (Bramha Pandey) > 8. Error in routine core_charge_ftr (1): rgrid not allocated > (Bramha Pandey) > 9. Re: Different number of symmetry operations (David Strubbe) > 10. Re: Different number of symmetry operations (Paolo Giannozzi) > 11. optical properties (shiva mokhavat) > 12. Fwd: optical properties (shiva mokhavat) > 13. PWSCF, shiva mokhavat has invited you to open a Gmail account > (shiva mokhavat) > 14. Re: optical properties (mohnish pandey) > 15. Re: optical properties (shiva mokhavat) > 16. Re: optical properties (Axel Kohlmeyer) > 17. Re: optical properties (shiva mokhavat) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 18 Apr 2013 14:43:06 +0430 > From: shiva mokhavat <shiva.mokhavat at gmail.com> > Subject: [Pw_forum] pseudopotential for Hg > To: Pw_forum at pwscf.org > Message-ID: > <CAOuZ-ag_GauTQLgS-MB8LmQ8qxybV01= > FCsakAm4QcpPssXzBg at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > dear all > I am trying to calculate optical properties for HgTe, but there is no norm > conserving pseudopotential for Hg.could anyone help me in this? > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130418/20620d24/attachment-0001.html > > ------------------------------ > > Message: 2 > Date: Thu, 18 Apr 2013 13:38:54 +0200 > From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> > Subject: Re: [Pw_forum] Installation error > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <201304181338.54629.giuseppe.mattioli at ism.cnr.it> > Content-Type: Text/Plain; charset="utf-8" > > > Dear Shyam > Well... First of all you may try with the latest stable QE version > (5.0.2). You will obtain also much more help! > HTH > Giuseppe > > On Thursday 18 April 2013 11:58:54 Shyam Khambholja wrote: > > Dear all, > > > > I am trying to install quantum espresso on 64 bit hp work station. But > > executables are not being generated. > > > > I am getting following error. > > > > > > /usr/include/bits/stdio.h: In function ?memstat_?: > > /usr/include/bits/stdio.h:38: error: nested function ?vprintf? declared > > ?extern? > > /usr/include/bits/stdio.h:37: error: static declaration of ?vprintf? > > follows non-static declaration > > /usr/include/bits/stdio.h:46: error: nested function ?getchar? declared > > ?extern? > > /usr/include/bits/stdio.h:45: error: static declaration of ?getchar? > > follows non-static declaration > > /usr/include/stdio.h:542: note: previous declaration of ?getchar? was > here > > /usr/include/bits/stdio.h:55: error: nested function ?fgetc_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:54: error: static declaration of > ?fgetc_unlocked? > > follows non-static declaration > > /usr/include/stdio.h:565: note: previous declaration of ?fgetc_unlocked? > > was here > > /usr/include/bits/stdio.h:65: error: nested function ?getc_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:64: error: static declaration of > ?getc_unlocked? > > follows non-static declaration > > /usr/include/stdio.h:554: note: previous declaration of ?getc_unlocked? > was > > here > > /usr/include/bits/stdio.h:72: error: nested function ?getchar_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:71: error: static declaration of > > ?getchar_unlocked? follows non-static declaration > > /usr/include/stdio.h:555: note: previous declaration of > ?getchar_unlocked? > > was here > > /usr/include/bits/stdio.h:81: error: nested function ?putchar? declared > > ?extern? > > /usr/include/bits/stdio.h:80: error: static declaration of ?putchar? > > follows non-static declaration > > /usr/include/bits/stdio.h:90: error: nested function ?fputc_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:89: error: static declaration of > ?fputc_unlocked? > > follows non-static declaration > > /usr/include/bits/stdio.h:100: error: nested function ?putc_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:99: error: static declaration of > ?putc_unlocked? > > follows non-static declaration > > /usr/include/bits/stdio.h:107: error: nested function ?putchar_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:106: error: static declaration of > > ?putchar_unlocked? follows non-static declaration > > /usr/include/bits/stdio.h:127: error: nested function ?feof_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:126: error: static declaration of > ?feof_unlocked? > > follows non-static declaration > > /usr/include/stdio.h:831: note: previous declaration of ?feof_unlocked? > was > > here > > /usr/include/bits/stdio.h:134: error: nested function ?ferror_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:133: error: static declaration of > > ?ferror_unlocked? follows non-static declaration > > /usr/include/stdio.h:832: note: previous declaration of ?ferror_unlocked? > > was here > > make[1]: *** [memstat.o] Error 1 > > make[1]: Leaving directory `/home/Indus/DFT/espresso-4.0.5/clib' > > make: *** [libs] Error 2 > > > > What should I do ? > > > > Thanks > > > > *Shyam G Khambholja* > > *Indus University,* > > *Ahmedabad, * > > *Gujarat, INDIA > > * > > * > > * > > > ******************************************************** > - 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) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > ResearcherID: F-6308-2012 > > > > ------------------------------ > > Message: 3 > Date: Thu, 18 Apr 2013 13:52:05 +0200 > From: Alexander Kulesza <CoolEsza at gmx.de> > Subject: [Pw_forum] Re : problem with scf in ruthenium - textbook > example > To: pw_forum at pwscf.org > Message-ID: <516FDE65.5060707 at gmx.de> > Content-Type: text/plain; charset=ISO-8859-15; format=flowed > > Dear developers and users, > first of all: thanks for your response Emine and Gabriele, i have tried > out your suggestions. > > -changing cutoffs does not affect the (really numerically unstalbe, not > simply not converging) scf failure (see below for an example) > - using differnet modifications works: ibrav=3 bcc Ruthenium gives > converged scf energies. > - turning off symmetry does not affect failure > - ihave tried cutoffs from 40/400 to 80/800 with no effect > - trying Gabriele's suggestion (cutoff 200/800 ; only modified to > coarser kpoint grid ) solved the problem (smaller cutoffs returned the > "negative dr2" error) > - i switched to the pslibrary-0.2.3 -> this easily gives converged scf > energies > > would you recommend in this case to use the "old" PP > (pslibrary 0.2.3 : Ru.pbe-spn-rrkjus_psl.0.2.3.UPF) ? > Additionally, here also much more feasible cutoffs are suggested as i > would like to simulate 4*4*2 surface cells of hcp Ru(0001) ? > Thank you for investing the time to respond! > All the best > Alexander > > Dr. Alexander Kulesza > Post-Doc with R. Mitric CTO of CreativeQuantum GmbH > Department of Physics Wegedornstra?e 32 > Free University Berlin 12524 Berlin > Arnimallee 14 > > > > iteration # 1 ecut= 30.00 Ry beta=0.80 > Davidson diagonalization with overlap > ethr = 1.00E-02, avg # of iterations = 5.4 > > Threshold (ethr) on eigenvalues was too large: > Diagonalizing with lowered threshold > > Davidson diagonalization with overlap > ethr = 1.61E-04, avg # of iterations = 3.2 > > negative rho (up, down): 0.578E-03 0.000E+00 > > total cpu time spent up to now is 448.59 secs > > total energy = -410.75163143 Ry > Harris-Foulkes estimate = -410.68899116 Ry > estimated scf accuracy < 0.04497447 Ry > > iteration # 2 ecut= 30.00 Ry beta=0.80 > Davidson diagonalization with overlap > ethr = 1.41E-04, avg # of iterations = 4.1 > > negative rho (up, down): 0.824E+03 0.000E+00 > > total cpu time spent up to now is 668.86 secs > > total energy = 18020.31776757 Ry > Harris-Foulkes estimate = -603.61433948 Ry > estimated scf accuracy < 3005.49358409 Ry > > > > > ------------------------------ > > Message: 4 > Date: Thu, 18 Apr 2013 13:41:41 +0200 > From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> > Subject: Re: [Pw_forum] pseudopotential for Hg > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <201304181341.42153.giuseppe.mattioli at ism.cnr.it> > Content-Type: Text/Plain; charset="iso-8859-1" > > > Dear unknown user > First of all, please, always sign your posts with name and scientific > affiliation. > A look into the pslibrary? > http://qe-forge.org/gf/project/pslibrary/ > HTH > Giuseppe > > On Thursday 18 April 2013 12:13:06 shiva mokhavat wrote: > > dear all > > I am trying to calculate optical properties for HgTe, but there is no > norm > > conserving pseudopotential for Hg.could anyone help me in this? > > > ******************************************************** > - 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) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > ResearcherID: F-6308-2012 > > > > ------------------------------ > > Message: 5 > Date: Thu, 18 Apr 2013 08:35:48 -0400 > From: Swati Khatta <swati.khatta at gmail.com> > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 70, Issue 17 > To: pw_forum at pwscf.org > Message-ID: > < > CAO-sM5OQFdGeMvX5X7KO2qzAWQCOkEpAiqqOwyVFbNOJbYLibg at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > hi I am new reseacher going to work on the DFT calulations.I have installed > ubuntu 12.10 (32 bit) on my system .I just to want know which version of > quantum espresso should I install to my system which is more compatible to > it.As am also learnt siesta - 3.1 for the study of electronic structure and > magnetic properties of carbon system but now am shifted to quantum > Esspresso for the same.Is the code of Quantum espresso is easy to learn and > my decision of shifting is suitable for my work.I shall be thankful for > your positive response > > > On Thu, Apr 18, 2013 at 6:00 AM, <pw_forum-request at pwscf.org> wrote: > > > Send Pw_forum mailing list submissions to > > pw_forum at pwscf.org > > > > 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 > > pw_forum-request at pwscf.org > > > > You can reach the person managing the list at > > pw_forum-owner at pwscf.org > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of Pw_forum digest..." > > > > > > Today's Topics: > > > > 1. charge density in real space (shruti shukla) > > 2. Re: charge density in real space (Bramha Pandey) > > 3. Re: charge density in real space (Imam Mighfar) > > 4. Re: problem with scf in ruthenium - textbook example > > (Kucukbenli Emine) > > 5. Re: Two vacuum energies with dipole correction (Ali KACHMAR) > > 6. Re: Two vacuum energies with dipole correction (Paolo Giannozzi) > > 7. How to construct the Coulomb potential using the ld1.x? (Wei Zhou) > > 8. frequency analysis for transition state (Rui Li) > > 9. Installation error (Shyam Khambholja) > > > > > > ---------------------------------------------------------------------- > > > > Message: 1 > > Date: 17 Apr 2013 10:13:46 -0000 > > From: "shruti shukla" <shruti_12912 at rediffmail.com> > > Subject: [Pw_forum] charge density in real space > > To: <pw_forum at pwscf.org> > > Message-ID: <20130417101346.28381.qmail at f5mail-224-147.rediffmail.com> > > Content-Type: text/plain; charset="utf-8" > > > > Dear Axel, > > > > Thanks for instant reply. can you please give the link. > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20130417/bb611f49/attachment-0001.html > > > > ------------------------------ > > > > Message: 2 > > Date: Wed, 17 Apr 2013 16:05:45 +0545 > > From: Bramha Pandey <pandey.bramha at gmail.com> > > Subject: Re: [Pw_forum] charge density in real space > > To: PWSCF Forum <pw_forum at pwscf.org> > > Message-ID: > > <CAC2dNGH12HB_TiHY-xgcWcq8= > > Qv7ancEusTiZcVeQ60vDG-Wkg at mail.gmail.com> > > Content-Type: text/plain; charset="iso-8859-1" > > > > PW forum itself is a good link to find out the answers or closer to the > > matters. > > Please search in it as Prof. Axel has said before. > > Can you please give your affiliation in this forum. > > > > > > On Wed, Apr 17, 2013 at 3:58 PM, shruti shukla > > <shruti_12912 at rediffmail.com>wrote: > > > > > Dear Axel, > > > > > > Thanks for instant reply. can you please give the link. > > > > > > < > > > http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm > at Middle > > ?> > > > Get your own *FREE* website and domain with business email solutions, > > click > > > here< > > > http://track.rediff.com/click?url=___http://hosting.rediff.com/rediffmailpro/business-email?sc_cid=sig___&cmp=sig&lnk=sig&nsrv1=host > > > > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > > > > -- > > Thanks and Regards > > Bramha Prasad Pandey > > Indian School of Mines(ISM) > > Dhanbad, INDIA. > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20130417/e1e97ebe/attachment-0001.html > > > > ------------------------------ > > > > Message: 3 > > Date: Wed, 17 Apr 2013 13:02:14 +0200 > > From: "Imam Mighfar" <mimam at ictp.it> > > Subject: Re: [Pw_forum] charge density in real space > > To: "PWSCF Forum" <pw_forum at pwscf.org> > > Message-ID: > > <c49f1b2cbfb9d6cb71f5aebab94beb3d.squirrel at webmail.ictp.it> > > Content-Type: text/plain;charset=iso-8859-1 > > > > Dear Shruti, you can look into example05 in the QE distribution. The > > description of relevant input variables is in the espresso/Doc/PP or > > espresso/PP/Doc. Here's the link for your ease: > > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html > > > > Hope it helps. > > > > -- > > Mighfar Imam, > > Postdoctoral Fellow, > > The Abdus Salam International Centre > > for Theoretical Physics (ICTP) > > Strada Costiera, 11 > > I-34151 Trieste, Italy. > > Mobile: +393349389285 > > Office: (+39) 040 2240 459 > > > > > Dear Axel, > > > > > > Thanks for instant reply. can you please give the > > > link._______________________________________________ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > > > > > > > ------------------------------ > > > > Message: 4 > > Date: Wed, 17 Apr 2013 11:08:48 +0000 > > From: Kucukbenli Emine <emine.kucukbenli at epfl.ch> > > Subject: Re: [Pw_forum] problem with scf in ruthenium - textbook > > example > > To: PWSCF Forum <pw_forum at pwscf.org> > > Message-ID: > > <C354EAD3233F1F4DB7EEAD2CEB37382A1776678A at REXMF.intranet.epfl.ch > > > > Content-Type: text/plain; charset="us-ascii" > > > > > > Dear Alexander, > > > > On top of Gabriele's points I would like to add that > > in my experience, this is a rather hard pseudo. > > In the past, for a very tight convergence, I used a rather zealous 800Ry > > for density expansion. > > and had everything working. I did not optimize the ecutwfc. > > > > I am not saying one should go up to that value to make it converge, > > especially not for a learning exercise, > > but perhaps playing around with cutoffs is what you need, > > on top of Gabriele's advice. > > Below is an input that works for me. > > ciao > > emine kucukbenli, postdoc @ theos, epfl, switzerland > > > > --------------------------------------------- > > &system > > ibrav= 14, ntyp=1, > > occupations='smearing', degauss=0.01 > > smearing= 'marzari-vanderbilt' > > A= 2.76249 > > B= 2.76249 > > C= 4.35709 > > COSBC= 6.12323e-17 > > COSAC= 6.12323e-17 > > COSAB= 0.5 > > nat=2 > > ecutwfc= 200 > > / > > &electrons > > startingwfc="atomic" > > diagonalization='david' > > mixing_mode = 'plain' > > mixing_beta = 0.7 > > conv_thr = 1.0d-8 > > / > > ATOMIC_SPECIES > > Ru 1.00 Ru.pbe-spn-kjpaw_psl.0.3.0.UPF > > ATOMIC_POSITIONS crystal > > Ru 0 0 0 > > Ru 0.33333 0.33333 0.50000 > > K_POINTS AUTOMATIC > > 18 18 12 1 1 1 > > > > > > ------------------------------ > > > > Message: 5 > > Date: Wed, 17 Apr 2013 12:14:12 +0000 > > From: Ali KACHMAR <kachmar_ali at hotmail.fr> > > Subject: Re: [Pw_forum] Two vacuum energies with dipole correction > > To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> > > Message-ID: <BAY173-W370FC0874DDF62E8CE780CFECE0 at phx.gbl> > > Content-Type: text/plain; charset="iso-8859-1" > > > > Dear all, > > > > Sorry, I did not spot that the pseudopotential used in the input file for > > the Workfunction calcultion has been a GGA pseudopotential. I am also > > sorry to use the word 'close' because I think 'compared' is much > > appropriate. > > > > The difference between GGA and LDA for the workfunction calculation for > > pure metal surfaces is in the range of 0.2-0.3 eV (Table VI, PRB. 80, > > 235407 (2009)) > > > > Beside the LDA prediction of the workfunction calcultion for pure metal > > surfaces, my interest was on the mixing_mode (Three mixing_mode are > > available in QE) effect on the calculated workfunction. After reading, > > consulting and testing the three type of mixing it seems that the mixing > > method has no effect on the workfunction results. > > > > Could someone comment please in case of the mixing_mode has an effect on > > the workfunction results? > > > > Best regards, > > A. Kachmar > > > > > > > Date: Mon, 15 Apr 2013 14:15:11 +0200 > > > From: Ari.P.Seitsonen at iki.fi > > > To: pw_forum at pwscf.org > > > Subject: Re: [Pw_forum] Two vacuum energies with dipole correction > > > > > > > > > Dear Niharika Joshi, > > > > > > My quick answer, the relaxed surface is more realistic, that's why I > > > would take the value at that side. > > > > > > Regarding the comment about "something close to the experimental > > value" > > > of the work function, it is known that the absolute value of the clean > > > surfaces are often of the order of 0.5 eV wrong (too low, if I remember > > > correctly) with the GGA functionals compared to the experimental > values: > > > One of the famous short-comings of these functionals; funnily enough > LDA > > > is often closer to the experiments, if I remember correctly. > > > > > > Greetings from Zurich, > > > > > > apsi > > > > > > > > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > > > Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > > > Physikalisch-Chemisches Institut der Universitaet Zuerich > > > Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > > > > > > > > On Mon, 15 Apr 2013, N H Joshi wrote: > > > > > > > Dear Ali, > > > > > > > > Thanks a lot for your reply. > > > > > > > > The work function value that I get without the dipole correction is > > 4.9 eV > > > > and the with dipole correction I get 5 eV and 4.8 eV if I take lower > > and > > > > higher potential value > > > > in the vacuum region. > > > > > > > > And I couldn't follow what you meant by 'without mixing_mode'. > > > > Won't the code take the default mixing_mode? And how does it help in > > this > > > > case? > > > > > > > > With regards, > > > > Niharika Joshi > > > > Project student, > > > > Department of Physics, > > > > IISER, Pune > > > > India. > > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20130417/e6f95735/attachment-0001.html > > > > ------------------------------ > > > > Message: 6 > > Date: Wed, 17 Apr 2013 21:50:16 +0200 > > From: Paolo Giannozzi <paolo.giannozzi at uniud.it> > > Subject: Re: [Pw_forum] Two vacuum energies with dipole correction > > To: PWSCF Forum <pw_forum at pwscf.org> > > Message-ID: <1366228216.4635.2.camel at pania.fastwebnet.it> > > Content-Type: text/plain; charset="UTF-8" > > > > On Wed, 2013-04-17 at 12:14 +0000, Ali KACHMAR wrote: > > > > > Could someone comment please in case of the mixing_mode > > > has an effect on the workfunction results? > > > > mixing_mode affects the speed to convergence, not the result > > itself. Of course different mixing_mode may yield slightly > > different final results, within the convergence threshold > > > > P. > > > > -- > > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > > ------------------------------ > > > > Message: 7 > > Date: Thu, 18 Apr 2013 08:44:01 +0800 > > From: Wei Zhou <zdw2000 at gmail.com> > > Subject: [Pw_forum] How to construct the Coulomb potential using the > > ld1.x? > > To: PWSCF Forum <pw_forum at pwscf.org> > > Message-ID: > > <CALT5NLfmAtNu-eY= > > QmNP80Ta+rfpASxPO5wso9CRC+XJmG2scw at mail.gmail.com> > > Content-Type: text/plain; charset="iso-8859-1" > > > > is it possible to construct Coulomb potential of NCPP or USPP? > > is there something that must be paid attenation to? > > -- > > ZhouDawei > > JiLin Universiyt ,ChangChun ,China > > zdw2000 at gmail.com > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20130418/b424c49e/attachment-0001.html > > > > ------------------------------ > > > > Message: 8 > > Date: Thu, 18 Apr 2013 10:03:18 +0800 > > From: "Rui Li" <moonfine at mail.sdu.edu.cn> > > Subject: [Pw_forum] frequency analysis for transition state > > To: pw_forum at pwscf.org > > Message-ID: <NQKJJIIPTZNYGALBLGSSPSSWWQQG.moonfine at mail.sdu.edu.cn> > > Content-Type: text/plain; charset="gb2312" > > > > Dear all, > > I am studying NEB to search the transition state. > > > > Now, I have get the TS configuration which has the highest energy. How > can > > I get the frequency to confirm it? > > > > Moreover,how can I get the zero-point energy? > > > > Thank you! > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20130418/a8e7dbc8/attachment-0001.html > > > > ------------------------------ > > > > Message: 9 > > Date: Thu, 18 Apr 2013 15:28:54 +0530 > > From: Shyam Khambholja <physik.shyam at gmail.com> > > Subject: [Pw_forum] Installation error > > To: pw_forum at pwscf.org > > Message-ID: > > <CAMYMXckQjXRjNfJJVB=8qBbzg9+XW1uw= > > Ui1_spAHg_NmWtyJA at mail.gmail.com> > > Content-Type: text/plain; charset="windows-1252" > > > > Dear all, > > > > I am trying to install quantum espresso on 64 bit hp work station. But > > executables are not being generated. > > > > I am getting following error. > > > > > > /usr/include/bits/stdio.h: In function ?memstat_?: > > /usr/include/bits/stdio.h:38: error: nested function ?vprintf? declared > > ?extern? > > /usr/include/bits/stdio.h:37: error: static declaration of ?vprintf? > > follows non-static declaration > > /usr/include/bits/stdio.h:46: error: nested function ?getchar? declared > > ?extern? > > /usr/include/bits/stdio.h:45: error: static declaration of ?getchar? > > follows non-static declaration > > /usr/include/stdio.h:542: note: previous declaration of ?getchar? was > here > > /usr/include/bits/stdio.h:55: error: nested function ?fgetc_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:54: error: static declaration of > ?fgetc_unlocked? > > follows non-static declaration > > /usr/include/stdio.h:565: note: previous declaration of ?fgetc_unlocked? > > was here > > /usr/include/bits/stdio.h:65: error: nested function ?getc_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:64: error: static declaration of > ?getc_unlocked? > > follows non-static declaration > > /usr/include/stdio.h:554: note: previous declaration of ?getc_unlocked? > was > > here > > /usr/include/bits/stdio.h:72: error: nested function ?getchar_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:71: error: static declaration of > > ?getchar_unlocked? follows non-static declaration > > /usr/include/stdio.h:555: note: previous declaration of > ?getchar_unlocked? > > was here > > /usr/include/bits/stdio.h:81: error: nested function ?putchar? declared > > ?extern? > > /usr/include/bits/stdio.h:80: error: static declaration of ?putchar? > > follows non-static declaration > > /usr/include/bits/stdio.h:90: error: nested function ?fputc_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:89: error: static declaration of > ?fputc_unlocked? > > follows non-static declaration > > /usr/include/bits/stdio.h:100: error: nested function ?putc_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:99: error: static declaration of > ?putc_unlocked? > > follows non-static declaration > > /usr/include/bits/stdio.h:107: error: nested function ?putchar_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:106: error: static declaration of > > ?putchar_unlocked? follows non-static declaration > > /usr/include/bits/stdio.h:127: error: nested function ?feof_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:126: error: static declaration of > ?feof_unlocked? > > follows non-static declaration > > /usr/include/stdio.h:831: note: previous declaration of ?feof_unlocked? > was > > here > > /usr/include/bits/stdio.h:134: error: nested function ?ferror_unlocked? > > declared ?extern? > > /usr/include/bits/stdio.h:133: error: static declaration of > > ?ferror_unlocked? follows non-static declaration > > /usr/include/stdio.h:832: note: previous declaration of ?ferror_unlocked? > > was here > > make[1]: *** [memstat.o] Error 1 > > make[1]: Leaving directory `/home/Indus/DFT/espresso-4.0.5/clib' > > make: *** [libs] Error 2 > > > > What should I do ? > > > > Thanks > > > > *Shyam G Khambholja* > > *Indus University,* > > *Ahmedabad, * > > *Gujarat, INDIA > > * > > * > > * > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > > http://pwscf.org/pipermail/pw_forum/attachments/20130418/b23e9a57/attachment-0001.html > > > > ------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > End of Pw_forum Digest, Vol 70, Issue 17 > > **************************************** > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130418/2eeced7d/attachment-0001.html > > ------------------------------ > > Message: 6 > Date: Thu, 18 Apr 2013 17:30:49 +0430 > From: shiva mokhavat <shiva.mokhavat at gmail.com> > Subject: Re: [Pw_forum] pseudopotential for Hg > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CAOuZ-aikA3x_nEOe4GVja+JmENjoMg5YxMuApF50K_HqMj7igQ at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > thank you... > > > 2013/4/18 Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> > > > > > Dear unknown user > > First of all, please, always sign your posts with name and scientific > > affiliation. > > A look into the pslibrary? > > http://qe-forge.org/gf/project/pslibrary/ > > HTH > > Giuseppe > > > > On Thursday 18 April 2013 12:13:06 shiva mokhavat wrote: > > > dear all > > > I am trying to calculate optical properties for HgTe, but there is no > > norm > > > conserving pseudopotential for Hg.could anyone help me in this? > > > > > > ******************************************************** > > - 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) > > Tel + 39 06 90672836 - Fax +39 06 90672316 > > E-mail: <giuseppe.mattioli at ism.cnr.it> > > ResearcherID: F-6308-2012 > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130418/481e2372/attachment-0001.html > > ------------------------------ > > Message: 7 > Date: Thu, 18 Apr 2013 18:49:24 +0545 > From: Bramha Pandey <pandey.bramha at gmail.com> > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 70, Issue 17 > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CAC2dNGFZZKNw4RhXy99+q8qBZ_C5M0CN02KdYmxT6XwwpPpu5A at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi,,, Swati, Welcome in this pw forum but you worm welcome by all if you > give your affiliation. > Second you can find lots of materials at espresso site > http://www.quantum-espresso.org/?page_id=42 name as 'Tutorials' and see > what you should do for your research. > Third you have to change the mailing of this thread. > > > On Thu, Apr 18, 2013 at 6:20 PM, Swati Khatta <swati.khatta at gmail.com > >wrote: > > > hi I am new reseacher going to work on the DFT calulations.I have > > installed ubuntu 12.10 (32 bit) on my system .I just to want know which > > version of quantum espresso should I install to my system which is more > > compatible to it.As am also learnt siesta - 3.1 for the study of > electronic > > structure and magnetic properties of carbon system but now am shifted to > > quantum Esspresso for the same.Is the code of Quantum espresso is easy to > > learn and my decision of shifting is suitable for my work.I shall be > > thankful for your positive response > > > > > > On Thu, Apr 18, 2013 at 6:00 AM, <pw_forum-request at pwscf.org> wrote: > > > >> Send Pw_forum mailing list submissions to > >> pw_forum at pwscf.org > >> > >> 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 > >> pw_forum-request at pwscf.org > >> > >> You can reach the person managing the list at > >> pw_forum-owner at pwscf.org > >> > >> When replying, please edit your Subject line so it is more specific > >> than "Re: Contents of Pw_forum digest..." > >> > >> > >> Today's Topics: > >> > >> 1. charge density in real space (shruti shukla) > >> 2. Re: charge density in real space (Bramha Pandey) > >> 3. Re: charge density in real space (Imam Mighfar) > >> 4. Re: problem with scf in ruthenium - textbook example > >> (Kucukbenli Emine) > >> 5. Re: Two vacuum energies with dipole correction (Ali KACHMAR) > >> 6. Re: Two vacuum energies with dipole correction (Paolo Giannozzi) > >> 7. How to construct the Coulomb potential using the ld1.x? (Wei Zhou) > >> 8. frequency analysis for transition state (Rui Li) > >> 9. Installation error (Shyam Khambholja) > >> > >> > >> ---------------------------------------------------------------------- > >> > >> Message: 1 > >> Date: 17 Apr 2013 10:13:46 -0000 > >> From: "shruti shukla" <shruti_12912 at rediffmail.com> > >> Subject: [Pw_forum] charge density in real space > >> To: <pw_forum at pwscf.org> > >> Message-ID: <20130417101346.28381.qmail at f5mail-224-147.rediffmail.com> > >> Content-Type: text/plain; charset="utf-8" > >> > >> Dear Axel, > >> > >> Thanks for instant reply. can you please give the link. > >> -------------- next part -------------- > >> An HTML attachment was scrubbed... > >> URL: > >> > http://pwscf.org/pipermail/pw_forum/attachments/20130417/bb611f49/attachment-0001.html > >> > >> ------------------------------ > >> > >> Message: 2 > >> Date: Wed, 17 Apr 2013 16:05:45 +0545 > >> From: Bramha Pandey <pandey.bramha at gmail.com> > >> Subject: Re: [Pw_forum] charge density in real space > >> To: PWSCF Forum <pw_forum at pwscf.org> > >> Message-ID: > >> <CAC2dNGH12HB_TiHY-xgcWcq8= > >> Qv7ancEusTiZcVeQ60vDG-Wkg at mail.gmail.com> > >> Content-Type: text/plain; charset="iso-8859-1" > >> > >> PW forum itself is a good link to find out the answers or closer to the > >> matters. > >> Please search in it as Prof. Axel has said before. > >> Can you please give your affiliation in this forum. > >> > >> > >> On Wed, Apr 17, 2013 at 3:58 PM, shruti shukla > >> <shruti_12912 at rediffmail.com>wrote: > >> > >> > Dear Axel, > >> > > >> > Thanks for instant reply. can you please give the link. > >> > > >> > < > >> > http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm > at Middle > >> ?> > >> > Get your own *FREE* website and domain with business email solutions, > >> click > >> > here< > >> > http://track.rediff.com/click?url=___http://hosting.rediff.com/rediffmailpro/business-email?sc_cid=sig___&cmp=sig&lnk=sig&nsrv1=host > >> > > >> > > >> > _______________________________________________ > >> > Pw_forum mailing list > >> > Pw_forum at pwscf.org > >> > http://pwscf.org/mailman/listinfo/pw_forum > >> > > >> > >> > >> > >> -- > >> Thanks and Regards > >> Bramha Prasad Pandey > >> Indian School of Mines(ISM) > >> Dhanbad, INDIA. > >> -------------- next part -------------- > >> An HTML attachment was scrubbed... > >> URL: > >> > http://pwscf.org/pipermail/pw_forum/attachments/20130417/e1e97ebe/attachment-0001.html > >> > >> ------------------------------ > >> > >> Message: 3 > >> Date: Wed, 17 Apr 2013 13:02:14 +0200 > >> From: "Imam Mighfar" <mimam at ictp.it> > >> Subject: Re: [Pw_forum] charge density in real space > >> To: "PWSCF Forum" <pw_forum at pwscf.org> > >> Message-ID: > >> <c49f1b2cbfb9d6cb71f5aebab94beb3d.squirrel at webmail.ictp.it> > >> Content-Type: text/plain;charset=iso-8859-1 > >> > >> Dear Shruti, you can look into example05 in the QE distribution. The > >> description of relevant input variables is in the espresso/Doc/PP or > >> espresso/PP/Doc. Here's the link for your ease: > >> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html > >> > >> Hope it helps. > >> > >> -- > >> Mighfar Imam, > >> Postdoctoral Fellow, > >> The Abdus Salam International Centre > >> for Theoretical Physics (ICTP) > >> Strada Costiera, 11 > >> I-34151 Trieste, Italy. > >> Mobile: +393349389285 > >> Office: (+39) 040 2240 459 > >> > >> > Dear Axel, > >> > > >> > Thanks for instant reply. can you please give the > >> > link._______________________________________________ > >> > Pw_forum mailing list > >> > Pw_forum at pwscf.org > >> > http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > >> > >> > >> > >> > >> ------------------------------ > >> > >> Message: 4 > >> Date: Wed, 17 Apr 2013 11:08:48 +0000 > >> From: Kucukbenli Emine <emine.kucukbenli at epfl.ch> > >> Subject: Re: [Pw_forum] problem with scf in ruthenium - textbook > >> example > >> To: PWSCF Forum <pw_forum at pwscf.org> > >> Message-ID: > >> < > C354EAD3233F1F4DB7EEAD2CEB37382A1776678A at REXMF.intranet.epfl.ch> > >> Content-Type: text/plain; charset="us-ascii" > >> > >> > >> Dear Alexander, > >> > >> On top of Gabriele's points I would like to add that > >> in my experience, this is a rather hard pseudo. > >> In the past, for a very tight convergence, I used a rather zealous 800Ry > >> for density expansion. > >> and had everything working. I did not optimize the ecutwfc. > >> > >> I am not saying one should go up to that value to make it converge, > >> especially not for a learning exercise, > >> but perhaps playing around with cutoffs is what you need, > >> on top of Gabriele's advice. > >> Below is an input that works for me. > >> ciao > >> emine kucukbenli, postdoc @ theos, epfl, switzerland > >> > >> --------------------------------------------- > >> &system > >> ibrav= 14, ntyp=1, > >> occupations='smearing', degauss=0.01 > >> smearing= 'marzari-vanderbilt' > >> A= 2.76249 > >> B= 2.76249 > >> C= 4.35709 > >> COSBC= 6.12323e-17 > >> COSAC= 6.12323e-17 > >> COSAB= 0.5 > >> nat=2 > >> ecutwfc= 200 > >> / > >> &electrons > >> startingwfc="atomic" > >> diagonalization='david' > >> mixing_mode = 'plain' > >> mixing_beta = 0.7 > >> conv_thr = 1.0d-8 > >> / > >> ATOMIC_SPECIES > >> Ru 1.00 Ru.pbe-spn-kjpaw_psl.0.3.0.UPF > >> ATOMIC_POSITIONS crystal > >> Ru 0 0 0 > >> Ru 0.33333 0.33333 0.50000 > >> K_POINTS AUTOMATIC > >> 18 18 12 1 1 1 > >> > >> > >> ------------------------------ > >> > >> Message: 5 > >> Date: Wed, 17 Apr 2013 12:14:12 +0000 > >> From: Ali KACHMAR <kachmar_ali at hotmail.fr> > >> Subject: Re: [Pw_forum] Two vacuum energies with dipole correction > >> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> > >> Message-ID: <BAY173-W370FC0874DDF62E8CE780CFECE0 at phx.gbl> > >> Content-Type: text/plain; charset="iso-8859-1" > >> > >> Dear all, > >> > >> Sorry, I did not spot that the pseudopotential used in the input file > for > >> the Workfunction calcultion has been a GGA pseudopotential. I am also > >> sorry to use the word 'close' because I think 'compared' is much > >> appropriate. > >> > >> The difference between GGA and LDA for the workfunction calculation for > >> pure metal surfaces is in the range of 0.2-0.3 eV (Table VI, PRB. 80, > >> 235407 (2009)) > >> > >> Beside the LDA prediction of the workfunction calcultion for pure metal > >> surfaces, my interest was on the mixing_mode (Three mixing_mode are > >> available in QE) effect on the calculated workfunction. After reading, > >> consulting and testing the three type of mixing it seems that the > mixing > >> method has no effect on the workfunction results. > >> > >> Could someone comment please in case of the mixing_mode has an effect on > >> the workfunction results? > >> > >> Best regards, > >> A. Kachmar > >> > >> > >> > Date: Mon, 15 Apr 2013 14:15:11 +0200 > >> > From: Ari.P.Seitsonen at iki.fi > >> > To: pw_forum at pwscf.org > >> > Subject: Re: [Pw_forum] Two vacuum energies with dipole correction > >> > > >> > > >> > Dear Niharika Joshi, > >> > > >> > My quick answer, the relaxed surface is more realistic, that's why > I > >> > would take the value at that side. > >> > > >> > Regarding the comment about "something close to the experimental > >> value" > >> > of the work function, it is known that the absolute value of the clean > >> > surfaces are often of the order of 0.5 eV wrong (too low, if I > remember > >> > correctly) with the GGA functionals compared to the experimental > values: > >> > One of the famous short-comings of these functionals; funnily enough > LDA > >> > is often closer to the experiments, if I remember correctly. > >> > > >> > Greetings from Zurich, > >> > > >> > apsi > >> > > >> > > >> > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > >> > Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / > http://www.iki.fi/~apsi/ > >> > Physikalisch-Chemisches Institut der Universitaet Zuerich > >> > Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > >> > > >> > > >> > On Mon, 15 Apr 2013, N H Joshi wrote: > >> > > >> > > Dear Ali, > >> > > > >> > > Thanks a lot for your reply. > >> > > > >> > > The work function value that I get without the dipole correction is > >> 4.9 eV > >> > > and the with dipole correction I get 5 eV and 4.8 eV if I take lower > >> and > >> > > higher potential value > >> > > in the vacuum region. > >> > > > >> > > And I couldn't follow what you meant by 'without mixing_mode'. > >> > > Won't the code take the default mixing_mode? And how does it help in > >> this > >> > > case? > >> > > > >> > > With regards, > >> > > Niharika Joshi > >> > > Project student, > >> > > Department of Physics, > >> > > IISER, Pune > >> > > India. > >> > > > >> > _______________________________________________ > >> > Pw_forum mailing list > >> > Pw_forum at pwscf.org > >> > http://pwscf.org/mailman/listinfo/pw_forum > >> > >> -------------- next part -------------- > >> An HTML attachment was scrubbed... > >> URL: > >> > http://pwscf.org/pipermail/pw_forum/attachments/20130417/e6f95735/attachment-0001.html > >> > >> ------------------------------ > >> > >> Message: 6 > >> Date: Wed, 17 Apr 2013 21:50:16 +0200 > >> From: Paolo Giannozzi <paolo.giannozzi at uniud.it> > >> Subject: Re: [Pw_forum] Two vacuum energies with dipole correction > >> To: PWSCF Forum <pw_forum at pwscf.org> > >> Message-ID: <1366228216.4635.2.camel at pania.fastwebnet.it> > >> Content-Type: text/plain; charset="UTF-8" > >> > >> On Wed, 2013-04-17 at 12:14 +0000, Ali KACHMAR wrote: > >> > >> > Could someone comment please in case of the mixing_mode > >> > has an effect on the workfunction results? > >> > >> mixing_mode affects the speed to convergence, not the result > >> itself. Of course different mixing_mode may yield slightly > >> different final results, within the convergence threshold > >> > >> P. > >> > >> -- > >> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > >> Phone +39-0432-558216, fax +39-0432-558222 > >> > >> > >> > >> ------------------------------ > >> > >> Message: 7 > >> Date: Thu, 18 Apr 2013 08:44:01 +0800 > >> From: Wei Zhou <zdw2000 at gmail.com> > >> Subject: [Pw_forum] How to construct the Coulomb potential using the > >> ld1.x? > >> To: PWSCF Forum <pw_forum at pwscf.org> > >> Message-ID: > >> <CALT5NLfmAtNu-eY= > >> QmNP80Ta+rfpASxPO5wso9CRC+XJmG2scw at mail.gmail.com> > >> Content-Type: text/plain; charset="iso-8859-1" > >> > >> is it possible to construct Coulomb potential of NCPP or USPP? > >> is there something that must be paid attenation to? > >> -- > >> ZhouDawei > >> JiLin Universiyt ,ChangChun ,China > >> zdw2000 at gmail.com > >> -------------- next part -------------- > >> An HTML attachment was scrubbed... > >> URL: > >> > http://pwscf.org/pipermail/pw_forum/attachments/20130418/b424c49e/attachment-0001.html > >> > >> ------------------------------ > >> > >> Message: 8 > >> Date: Thu, 18 Apr 2013 10:03:18 +0800 > >> From: "Rui Li" <moonfine at mail.sdu.edu.cn> > >> Subject: [Pw_forum] frequency analysis for transition state > >> To: pw_forum at pwscf.org > >> Message-ID: <NQKJJIIPTZNYGALBLGSSPSSWWQQG.moonfine at mail.sdu.edu.cn> > >> Content-Type: text/plain; charset="gb2312" > >> > >> Dear all, > >> I am studying NEB to search the transition state. > >> > >> Now, I have get the TS configuration which has the highest energy. How > >> can I get the frequency to confirm it? > >> > >> Moreover,how can I get the zero-point energy? > >> > >> Thank you! > >> -------------- next part -------------- > >> An HTML attachment was scrubbed... > >> URL: > >> > http://pwscf.org/pipermail/pw_forum/attachments/20130418/a8e7dbc8/attachment-0001.html > >> > >> ------------------------------ > >> > >> Message: 9 > >> Date: Thu, 18 Apr 2013 15:28:54 +0530 > >> From: Shyam Khambholja <physik.shyam at gmail.com> > >> Subject: [Pw_forum] Installation error > >> To: pw_forum at pwscf.org > >> Message-ID: > >> <CAMYMXckQjXRjNfJJVB=8qBbzg9+XW1uw= > >> Ui1_spAHg_NmWtyJA at mail.gmail.com> > >> Content-Type: text/plain; charset="windows-1252" > >> > >> Dear all, > >> > >> I am trying to install quantum espresso on 64 bit hp work station. But > >> executables are not being generated. > >> > >> I am getting following error. > >> > >> > >> /usr/include/bits/stdio.h: In function ?memstat_?: > >> /usr/include/bits/stdio.h:38: error: nested function ?vprintf? declared > >> ?extern? > >> /usr/include/bits/stdio.h:37: error: static declaration of ?vprintf? > >> follows non-static declaration > >> /usr/include/bits/stdio.h:46: error: nested function ?getchar? declared > >> ?extern? > >> /usr/include/bits/stdio.h:45: error: static declaration of ?getchar? > >> follows non-static declaration > >> /usr/include/stdio.h:542: note: previous declaration of ?getchar? was > here > >> /usr/include/bits/stdio.h:55: error: nested function ?fgetc_unlocked? > >> declared ?extern? > >> /usr/include/bits/stdio.h:54: error: static declaration of > >> ?fgetc_unlocked? > >> follows non-static declaration > >> /usr/include/stdio.h:565: note: previous declaration of ?fgetc_unlocked? > >> was here > >> /usr/include/bits/stdio.h:65: error: nested function ?getc_unlocked? > >> declared ?extern? > >> /usr/include/bits/stdio.h:64: error: static declaration of > ?getc_unlocked? > >> follows non-static declaration > >> /usr/include/stdio.h:554: note: previous declaration of ?getc_unlocked? > >> was > >> here > >> /usr/include/bits/stdio.h:72: error: nested function ?getchar_unlocked? > >> declared ?extern? > >> /usr/include/bits/stdio.h:71: error: static declaration of > >> ?getchar_unlocked? follows non-static declaration > >> /usr/include/stdio.h:555: note: previous declaration of > ?getchar_unlocked? > >> was here > >> /usr/include/bits/stdio.h:81: error: nested function ?putchar? declared > >> ?extern? > >> /usr/include/bits/stdio.h:80: error: static declaration of ?putchar? > >> follows non-static declaration > >> /usr/include/bits/stdio.h:90: error: nested function ?fputc_unlocked? > >> declared ?extern? > >> /usr/include/bits/stdio.h:89: error: static declaration of > >> ?fputc_unlocked? > >> follows non-static declaration > >> /usr/include/bits/stdio.h:100: error: nested function ?putc_unlocked? > >> declared ?extern? > >> /usr/include/bits/stdio.h:99: error: static declaration of > ?putc_unlocked? > >> follows non-static declaration > >> /usr/include/bits/stdio.h:107: error: nested function ?putchar_unlocked? > >> declared ?extern? > >> /usr/include/bits/stdio.h:106: error: static declaration of > >> ?putchar_unlocked? follows non-static declaration > >> /usr/include/bits/stdio.h:127: error: nested function ?feof_unlocked? > >> declared ?extern? > >> /usr/include/bits/stdio.h:126: error: static declaration of > >> ?feof_unlocked? > >> follows non-static declaration > >> /usr/include/stdio.h:831: note: previous declaration of ?feof_unlocked? > >> was > >> here > >> /usr/include/bits/stdio.h:134: error: nested function ?ferror_unlocked? > >> declared ?extern? > >> /usr/include/bits/stdio.h:133: error: static declaration of > >> ?ferror_unlocked? follows non-static declaration > >> /usr/include/stdio.h:832: note: previous declaration of > ?ferror_unlocked? > >> was here > >> make[1]: *** [memstat.o] Error 1 > >> make[1]: Leaving directory `/home/Indus/DFT/espresso-4.0.5/clib' > >> make: *** [libs] Error 2 > >> > >> What should I do ? > >> > >> Thanks > >> > >> *Shyam G Khambholja* > >> *Indus University,* > >> *Ahmedabad, * > >> *Gujarat, INDIA > >> * > >> * > >> * > >> -------------- next part -------------- > >> An HTML attachment was scrubbed... > >> URL: > >> > http://pwscf.org/pipermail/pw_forum/attachments/20130418/b23e9a57/attachment-0001.html > >> > >> ------------------------------ > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> End of Pw_forum Digest, Vol 70, Issue 17 > >> **************************************** > >> > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > Thanks and Regards > Bramha Prasad Pandey > Indian School of Mines(ISM) > Dhanbad, INDIA. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130418/55eddb73/attachment-0001.html > > ------------------------------ > > Message: 8 > Date: Thu, 18 Apr 2013 20:07:51 +0545 > From: Bramha Pandey <pandey.bramha at gmail.com> > Subject: [Pw_forum] Error in routine core_charge_ftr (1): rgrid not > allocated > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CAC2dNGGXvoP2gZF9pwE8KgaDNWMJxNc7v2csYue0eX0u5XvdVw at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear All developers and users. > i was trying to do vc-cp run given in example01 in CPV folder with extra > setting tabps=.true., in &control and by supplying Namelist > &PRESS_AI > abivol=.true.,P_ext=0,pvar=.true.,P_in=0,P_fin=5., in vc-cp calculation. > But i was got the above mentioned error. i was trying to do variable cell > relaxtaion the system at varying pressure mention in this Namelist > &PRESS_AI. > > Your valuable suggestions is required at this problem. > > P.S Also i have removed the 'press' variable given in &cell section but > same error i was found. I was using espresso-5.0.2 with GNU compiler. > > > -- > Thanks and Regards > Bramha Prasad Pandey > Indian School of Mines(ISM) > Dhanbad, INDIA. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130418/c75fb567/attachment-0001.html > > ------------------------------ > > Message: 9 > Date: Thu, 18 Apr 2013 15:30:10 -0400 > From: David Strubbe <dstrubbe at berkeley.edu> > Subject: Re: [Pw_forum] Different number of symmetry operations > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CAENVOuUQL6FqnSETb+MyKW8yaKvxjDxQibtvqGXd2MVoMVKDjw at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Why are symmetries with fractional translations disabled in supercells? > > David Strubbe > MIT > > On Fri, Dec 21, 2012 at 8:14 AM, Stefano de Gironcoli <degironc at sissa.it > >wrote: > > > in supercells symmetries with fractionary translations are disabled > > if your original cell has FT that could be the reason > > > > stefano > > > > > > On 12/21/2012 01:25 PM, Feng Tian wrote: > > > > Dear QE users and developers, > > I run two calculations of two > > crystal structures with D6h symmetry, but they gave different number of > > symmetry operations. Two crystal structures are unit cell (1*1*1) > structure > > and a 4*4*4 supercell expanded by unit cell. The unit cell and supercell > > give 24 and 12 symmetry operations, respectively. Does anyone know why? > > Thanks a lot. > > > > > > > > Feng > > > > > > > > > > _______________________________________________ > > Pw_forum mailing listPw_forum at pwscf.orghttp:// > pwscf.org/mailman/listinfo/pw_forum > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130418/ce536427/attachment-0001.html > > ------------------------------ > > Message: 10 > Date: Fri, 19 Apr 2013 08:06:48 +0200 > From: Paolo Giannozzi <paolo.giannozzi at uniud.it> > Subject: Re: [Pw_forum] Different number of symmetry operations > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <1366351608.2157.14.camel at pania.fastwebnet.it> > Content-Type: text/plain; charset="UTF-8" > > On Thu, 2013-04-18 at 15:30 -0400, David Strubbe wrote: > > > Why are symmetries with fractional translations disabled > > in supercells? > > because there is no simple way to ensure that a group of > point symmetries: rotations + fractional translations, is > a group in the mathematical sense of the term. In a true > cell, with no additional underlying translational symmetry, > fractional translation are well-defined, while in a supercell > there are several possible choices, differing for a lattice > translation of the underlying cell. Years ago I didn't find > a simple way to ensure that the choice of fractional > translation was consistent with the properties of a symmetry > group (if it isn't, the symmetrization procedure breaks down). > Given the limited interest of this specific case, I haven't > inquired any further. > > P. > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > ------------------------------ > > Message: 11 > Date: Fri, 19 Apr 2013 03:17:52 -0400 > From: shiva mokhavat <shiva.mokhavat at gmail.com> > Subject: [Pw_forum] optical properties > To: PWSCF Forum <Pw_forum at pwscf.org> > Message-ID: > < > CAOuZ-agU2iFWtEt06fJmeG16bFTM3RzLanFZDjA3wEopR1hEcQ at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > dear all > I am trying to calculate optical properties of HgTe, but the results are > not correct.can anyone help me in this? > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130419/eb94b513/attachment-0001.html > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: ZB.optical.scf.in > Type: application/octet-stream > Size: 2416 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20130419/eb94b513/attachment-0002.obj > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: ZB.eps.in > Type: application/octet-stream > Size: 243 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20130419/eb94b513/attachment-0003.obj > > ------------------------------ > > Message: 12 > Date: Fri, 19 Apr 2013 11:59:39 +0430 > From: shiva mokhavat <shiva.mokhavat at gmail.com> > Subject: [Pw_forum] Fwd: optical properties > To: PWSCF Forum <Pw_forum at pwscf.org> > Message-ID: > <CAOuZ-aja= > H5cBRf3Hh2PWQs0p5YGn_NR90j6REcXaetJY7rViQ at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130419/f0308ae6/attachment-0001.html > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: ZB.optical.scf.in > Type: application/octet-stream > Size: 2416 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20130419/f0308ae6/attachment-0002.obj > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: ZB.eps.in > Type: application/octet-stream > Size: 243 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20130419/f0308ae6/attachment-0003.obj > > ------------------------------ > > Message: 13 > Date: Fri, 19 Apr 2013 12:00:26 +0430 > From: shiva mokhavat <shiva.mokhavat at gmail.com> > Subject: [Pw_forum] PWSCF, shiva mokhavat has invited you to open a > Gmail account > To: PWSCF Forum <Pw_forum at pwscf.org> > Message-ID: > <CAOuZ-ajz0YNFbKFyGWd4DrZqho94oqDGw9vNv= > 3pdJjLVNSJig at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > I've been using Gmail and thought you might like to try it out. Here's an > invitation to create an account. > > > You're Invited to Gmail! > > shiva mokhavat has invited you to open a Gmail account. > > Gmail is Google's free email service, built on the idea that email can be > intuitive, efficient, and fun. Gmail has: > > *Less spam* > Keep unwanted messages out of your inbox with Google's innovative > technology. > > *Lots of space* > Enough storage so that you'll never have to delete another message. > > *Built-in chat* > Text or video chat with shiva mokhavat and other friends in real time. > > *Mobile access* > Get your email anywhere with Gmail on your mobile phone. > > You can even import your contacts and email from Yahoo!, Hotmail, AOL, or > any other web mail or POP accounts. > > Once you create your account, shiva mokhavat will be notified of your new > Gmail address so you can stay in touch. Learn > more<http://mail.google.com/mail/help/intl/en/about.html>or get > started< > http://mail.google.com/mail/a-3261c2c42b-ad046a3533-DDh8Rcsx1v5f7V3Ub8dOxtW6Sas?pc=en-rf---a > > > ! > Sign up< > http://mail.google.com/mail/a-3261c2c42b-ad046a3533-DDh8Rcsx1v5f7V3Ub8dOxtW6Sas?pc=en-rf---a > > > > Google Inc. | 1600 Ampitheatre Parkway | Mountain View, California 94043 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130419/dce5bd05/attachment-0001.html > > ------------------------------ > > Message: 14 > Date: Fri, 19 Apr 2013 09:30:38 +0200 > From: mohnish pandey <mohnish.iitk at gmail.com> > Subject: Re: [Pw_forum] optical properties > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CAMhNW-fSRnGvMGFbJVe8FQ++7BH0qYow-f-22QkN70OAOHkOjw at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear Shiva, > > Please devote sometime in framing the question, try to avoid posting > anything whatever comes to your mind without giving a second thought about > it. By the description of your problem I am sure nobody will be able to > help you. You have to post very specific questions, please don't be to > naive. I hope you understand. > > > On Fri, Apr 19, 2013 at 9:17 AM, shiva mokhavat <shiva.mokhavat at gmail.com > >wrote: > > > dear all > > I am trying to calculate optical properties of HgTe, but the results are > > not correct.can anyone help me in this? > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > Regards, > MOHNISH, > ----------------------------------------------------------------- > Mohnish Pandey, > PhD Student, > Center for Atomic Scale Materials Design, > Department of Physics, > Technical University of Denmark > ----------------------------------------------------------------- > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130419/5f589e6a/attachment-0001.html > > ------------------------------ > > Message: 15 > Date: Fri, 19 Apr 2013 12:07:55 +0430 > From: shiva mokhavat <shiva.mokhavat at gmail.com> > Subject: Re: [Pw_forum] optical properties > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CAOuZ-aitMPh6vU38s1627WvoH6AQPzaUZMpPjDJc69pOQRSa-Q at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > sorry, I am a new user of Quantum espresso...:-( > > > > On Fri, Apr 19, 2013 at 12:00 PM, mohnish pandey <mohnish.iitk at gmail.com > >wrote: > > > Dear Shiva, > > > > Please devote sometime in framing the question, try to avoid posting > > anything whatever comes to your mind without giving a second thought > about > > it. By the description of your problem I am sure nobody will be able to > > help you. You have to post very specific questions, please don't be to > > naive. I hope you understand. > > > > > > On Fri, Apr 19, 2013 at 9:17 AM, shiva mokhavat < > shiva.mokhavat at gmail.com>wrote: > > > >> dear all > >> I am trying to calculate optical properties of HgTe, but the results are > >> not correct.can anyone help me in this? > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > > > > > > > > -- > > Regards, > > MOHNISH, > > ----------------------------------------------------------------- > > Mohnish Pandey, > > PhD Student, > > Center for Atomic Scale Materials Design, > > Department of Physics, > > Technical University of Denmark > > ----------------------------------------------------------------- > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130419/3cd79589/attachment-0001.html > > ------------------------------ > > Message: 16 > Date: Fri, 19 Apr 2013 09:47:27 +0200 > From: Axel Kohlmeyer <akohlmey at gmail.com> > Subject: Re: [Pw_forum] optical properties > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CADTmJ6GF+x6iYcdvRugmd6PeZnh6Lgn1o4tSt4nfW2RX-WPXQg at mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > On Fri, Apr 19, 2013 at 9:37 AM, shiva mokhavat > <shiva.mokhavat at gmail.com> wrote: > > sorry, I am a new user of Quantum espresso...:-( > > then you shouldn't start with a complex calculation in the first > place. like with any other skill, you won't be able to learn it over > night and you will need to acquire it in stages, making sure at each > step that you understand where potential sources of errors are > (usually by making errors and identifying and correcting them). there > ain't no such thing as a free lunch. axel. > > > > > > > > > > On Fri, Apr 19, 2013 at 12:00 PM, mohnish pandey <mohnish.iitk at gmail.com > > > > wrote: > >> > >> Dear Shiva, > >> > >> Please devote sometime in framing the question, try to avoid posting > >> anything whatever comes to your mind without giving a second thought > about > >> it. By the description of your problem I am sure nobody will be able to > help > >> you. You have to post very specific questions, please don't be to > naive. I > >> hope you understand. > >> > >> > >> On Fri, Apr 19, 2013 at 9:17 AM, shiva mokhavat < > shiva.mokhavat at gmail.com> > >> wrote: > >>> > >>> dear all > >>> I am trying to calculate optical properties of HgTe, but the results > are > >>> not correct.can anyone help me in this? > >>> > >>> _______________________________________________ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org > >>> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > >> > >> > >> -- > >> Regards, > >> MOHNISH, > >> ----------------------------------------------------------------- > >> Mohnish Pandey, > >> PhD Student, > >> Center for Atomic Scale Materials Design, > >> Department of Physics, > >> Technical University of Denmark > >> ----------------------------------------------------------------- > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 > International Centre for Theoretical Physics, Trieste. Italy. > > > ------------------------------ > > Message: 17 > Date: Fri, 19 Apr 2013 13:08:26 +0430 > From: shiva mokhavat <shiva.mokhavat at gmail.com> > Subject: Re: [Pw_forum] optical properties > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CAOuZ-ajhK3guzvgNu97djzQBu7yHrBRiX+U0QjtZv+eti13Q2g at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > when I run epsilon.x the real part of dielectric function is begin from > negative point. I attached the diagram to this email. > > > On Fri, Apr 19, 2013 at 12:07 PM, shiva mokhavat > <shiva.mokhavat at gmail.com>wrote: > > > sorry, I am a new user of Quantum espresso...:-( > > > > > > > > On Fri, Apr 19, 2013 at 12:00 PM, mohnish pandey <mohnish.iitk at gmail.com > >wrote: > > > >> Dear Shiva, > >> > >> Please devote sometime in framing the question, try to avoid posting > >> anything whatever comes to your mind without giving a second thought > about > >> it. By the description of your problem I am sure nobody will be able to > >> help you. You have to post very specific questions, please don't be to > >> naive. I hope you understand. > >> > >> > >> On Fri, Apr 19, 2013 at 9:17 AM, shiva mokhavat < > shiva.mokhavat at gmail.com > >> > wrote: > >> > >>> dear all > >>> I am trying to calculate optical properties of HgTe, but the results > are > >>> not correct.can anyone help me in this? > >>> > >>> _______________________________________________ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org > >>> http://pwscf.org/mailman/listinfo/pw_forum > >>> > >> > >> > >> > >> -- > >> Regards, > >> MOHNISH, > >> ----------------------------------------------------------------- > >> Mohnish Pandey, > >> PhD Student, > >> Center for Atomic Scale Materials Design, > >> Department of Physics, > >> Technical University of Denmark > >> ----------------------------------------------------------------- > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130419/58623a99/attachment-0001.html > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: 6666 (1).png > Type: image/png > Size: 38510 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20130419/58623a99/attachment-0001.png > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 70, Issue 18 > **************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130421/611394d0/attachment.html
