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... 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