<div dir="ltr"><div><div>Hi,,, Swati, Welcome in this pw forum but you worm welcome by all if you give your affiliation.<br></div>Second you can find lots of materials at espresso site <a href="http://www.quantum-espresso.org/?page_id=42">http://www.quantum-espresso.org/?page_id=42</a> name as 'Tutorials' and see what you should do for your research.<br>
</div>Third you have to change the mailing of this thread.<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Apr 18, 2013 at 6:20 PM, Swati Khatta <span dir="ltr"><<a href="mailto:swati.khatta@gmail.com" target="_blank">swati.khatta@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">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</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Apr 18, 2013 at 6:00 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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When replying, please edit your Subject line so it is more specific<br>
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<br>
Today's Topics:<br>
<br>
1. charge density in real space (shruti shukla)<br>
2. Re: charge density in real space (Bramha Pandey)<br>
3. Re: charge density in real space (Imam Mighfar)<br>
4. Re: problem with scf in ruthenium - textbook example<br>
(Kucukbenli Emine)<br>
5. Re: Two vacuum energies with dipole correction (Ali KACHMAR)<br>
6. Re: Two vacuum energies with dipole correction (Paolo Giannozzi)<br>
7. How to construct the Coulomb potential using the ld1.x? (Wei Zhou)<br>
8. frequency analysis for transition state (Rui Li)<br>
9. Installation error (Shyam Khambholja)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: 17 Apr 2013 10:13:46 -0000<br>
From: "shruti shukla" <<a href="mailto:shruti_12912@rediffmail.com" target="_blank">shruti_12912@rediffmail.com</a>><br>
Subject: [Pw_forum] charge density in real space<br>
To: <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:20130417101346.28381.qmail@f5mail-224-147.rediffmail.com" target="_blank">20130417101346.28381.qmail@f5mail-224-147.rediffmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Axel,<br>
<br>
Thanks for instant reply. can you please give the link.<br>
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Message: 2<br>
Date: Wed, 17 Apr 2013 16:05:45 +0545<br>
From: Bramha Pandey <<a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a>><br>
Subject: Re: [Pw_forum] charge density in real space<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAC2dNGH12HB_TiHY-xgcWcq8=<a href="mailto:Qv7ancEusTiZcVeQ60vDG-Wkg@mail.gmail.com" target="_blank">Qv7ancEusTiZcVeQ60vDG-Wkg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
PW forum itself is a good link to find out the answers or closer to the<br>
matters.<br>
Please search in it as Prof. Axel has said before.<br>
Can you please give your affiliation in this forum.<br>
<br>
<br>
On Wed, Apr 17, 2013 at 3:58 PM, shruti shukla<br>
<<a href="mailto:shruti_12912@rediffmail.com" target="_blank">shruti_12912@rediffmail.com</a>>wrote:<br>
<br>
> Dear Axel,<br>
><br>
> Thanks for instant reply. can you please give the link.<br>
><br>
> <<a href="http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle" target="_blank">http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle</a>?><br>
> Get your own *FREE* website and domain with business email solutions, click<br>
> here<<a href="http://track.rediff.com/click?url=___http://hosting.rediff.com/rediffmailpro/business-email?sc_cid=sig___&cmp=sig&lnk=sig&nsrv1=host" target="_blank">http://track.rediff.com/click?url=___http://hosting.rediff.com/rediffmailpro/business-email?sc_cid=sig___&cmp=sig&lnk=sig&nsrv1=host</a>><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
--<br>
Thanks and Regards<br>
Bramha Prasad Pandey<br>
Indian School of Mines(ISM)<br>
Dhanbad, INDIA.<br>
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Message: 3<br>
Date: Wed, 17 Apr 2013 13:02:14 +0200<br>
From: "Imam Mighfar" <<a href="mailto:mimam@ictp.it" target="_blank">mimam@ictp.it</a>><br>
Subject: Re: [Pw_forum] charge density in real space<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:c49f1b2cbfb9d6cb71f5aebab94beb3d.squirrel@webmail.ictp.it" target="_blank">c49f1b2cbfb9d6cb71f5aebab94beb3d.squirrel@webmail.ictp.it</a>><br>
Content-Type: text/plain;charset=iso-8859-1<br>
<br>
Dear Shruti, you can look into example05 in the QE distribution. The<br>
description of relevant input variables is in the espresso/Doc/PP or<br>
espresso/PP/Doc. Here's the link for your ease:<br>
<a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html" target="_blank">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html</a><br>
<br>
Hope it helps.<br>
<br>
--<br>
Mighfar Imam,<br>
Postdoctoral Fellow,<br>
The Abdus Salam International Centre<br>
for Theoretical Physics (ICTP)<br>
Strada Costiera, 11<br>
I-34151 Trieste, Italy.<br>
Mobile: +393349389285<br>
Office: (+39) 040 2240 459<br>
<br>
> Dear Axel,<br>
><br>
> Thanks for instant reply. can you please give the<br>
> link._______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Wed, 17 Apr 2013 11:08:48 +0000<br>
From: Kucukbenli Emine <<a href="mailto:emine.kucukbenli@epfl.ch" target="_blank">emine.kucukbenli@epfl.ch</a>><br>
Subject: Re: [Pw_forum] problem with scf in ruthenium - textbook<br>
example<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:C354EAD3233F1F4DB7EEAD2CEB37382A1776678A@REXMF.intranet.epfl.ch" target="_blank">C354EAD3233F1F4DB7EEAD2CEB37382A1776678A@REXMF.intranet.epfl.ch</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
<br>
Dear Alexander,<br>
<br>
On top of Gabriele's points I would like to add that<br>
in my experience, this is a rather hard pseudo.<br>
In the past, for a very tight convergence, I used a rather zealous 800Ry for density expansion.<br>
and had everything working. I did not optimize the ecutwfc.<br>
<br>
I am not saying one should go up to that value to make it converge,<br>
especially not for a learning exercise,<br>
but perhaps playing around with cutoffs is what you need,<br>
on top of Gabriele's advice.<br>
Below is an input that works for me.<br>
ciao<br>
emine kucukbenli, postdoc @ theos, epfl, switzerland<br>
<br>
---------------------------------------------<br>
&system<br>
ibrav= 14, ntyp=1,<br>
occupations='smearing', degauss=0.01<br>
smearing= 'marzari-vanderbilt'<br>
A= 2.76249<br>
B= 2.76249<br>
C= 4.35709<br>
COSBC= 6.12323e-17<br>
COSAC= 6.12323e-17<br>
COSAB= 0.5<br>
nat=2<br>
ecutwfc= 200<br>
/<br>
&electrons<br>
startingwfc="atomic"<br>
diagonalization='david'<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.7<br>
conv_thr = 1.0d-8<br>
/<br>
ATOMIC_SPECIES<br>
Ru 1.00 Ru.pbe-spn-kjpaw_psl.0.3.0.UPF<br>
ATOMIC_POSITIONS crystal<br>
Ru 0 0 0<br>
Ru 0.33333 0.33333 0.50000<br>
K_POINTS AUTOMATIC<br>
18 18 12 1 1 1<br>
<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Wed, 17 Apr 2013 12:14:12 +0000<br>
From: Ali KACHMAR <<a href="mailto:kachmar_ali@hotmail.fr" target="_blank">kachmar_ali@hotmail.fr</a>><br>
Subject: Re: [Pw_forum] Two vacuum energies with dipole correction<br>
To: "<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <BAY173-W370FC0874DDF62E8CE780CFECE0@phx.gbl><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear all,<br>
<br>
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.<br>
<br>
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))<br>
<br>
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.<br>
<br>
Could someone comment please in case of the mixing_mode has an effect on the workfunction results?<br>
<br>
Best regards,<br>
A. Kachmar<br>
<br>
<br>
> Date: Mon, 15 Apr 2013 14:15:11 +0200<br>
> From: <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a><br>
> To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
> Subject: Re: [Pw_forum] Two vacuum energies with dipole correction<br>
><br>
><br>
> Dear Niharika Joshi,<br>
><br>
> My quick answer, the relaxed surface is more realistic, that's why I<br>
> would take the value at that side.<br>
><br>
> Regarding the comment about "something close to the experimental value"<br>
> of the work function, it is known that the absolute value of the clean<br>
> surfaces are often of the order of 0.5 eV wrong (too low, if I remember<br>
> correctly) with the GGA functionals compared to the experimental values:<br>
> One of the famous short-comings of these functionals; funnily enough LDA<br>
> is often closer to the experiments, if I remember correctly.<br>
><br>
> Greetings from Zurich,<br>
><br>
> apsi<br>
><br>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
> Ari P Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
> Physikalisch-Chemisches Institut der Universitaet Zuerich<br>
> Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935<br>
><br>
><br>
> On Mon, 15 Apr 2013, N H Joshi wrote:<br>
><br>
> > Dear Ali,<br>
> ><br>
> > Thanks a lot for your reply.<br>
> ><br>
> > The work function value that I get without the dipole correction is 4.9 eV<br>
> > and the with dipole correction I get 5 eV and 4.8 eV if I take lower and<br>
> > higher potential value<br>
> > in the vacuum region.<br>
> ><br>
> > And I couldn't follow what you meant by 'without mixing_mode'.<br>
> > Won't the code take the default mixing_mode? And how does it help in this<br>
> > case?<br>
> ><br>
> > With regards,<br>
> > Niharika Joshi<br>
> > Project student,<br>
> > Department of Physics,<br>
> > IISER, Pune<br>
> > India.<br>
> ><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
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<br>
Message: 6<br>
Date: Wed, 17 Apr 2013 21:50:16 +0200<br>
From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>><br>
Subject: Re: [Pw_forum] Two vacuum energies with dipole correction<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:1366228216.4635.2.camel@pania.fastwebnet.it" target="_blank">1366228216.4635.2.camel@pania.fastwebnet.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Wed, 2013-04-17 at 12:14 +0000, Ali KACHMAR wrote:<br>
<br>
> Could someone comment please in case of the mixing_mode<br>
> has an effect on the workfunction results?<br>
<br>
mixing_mode affects the speed to convergence, not the result<br>
itself. Of course different mixing_mode may yield slightly<br>
different final results, within the convergence threshold<br>
<br>
P.<br>
<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Thu, 18 Apr 2013 08:44:01 +0800<br>
From: Wei Zhou <<a href="mailto:zdw2000@gmail.com" target="_blank">zdw2000@gmail.com</a>><br>
Subject: [Pw_forum] How to construct the Coulomb potential using the<br>
ld1.x?<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CALT5NLfmAtNu-eY=<a href="mailto:QmNP80Ta%2BrfpASxPO5wso9CRC%2BXJmG2scw@mail.gmail.com" target="_blank">QmNP80Ta+rfpASxPO5wso9CRC+XJmG2scw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
is it possible to construct Coulomb potential of NCPP or USPP?<br>
is there something that must be paid attenation to?<br>
--<br>
ZhouDawei<br>
JiLin Universiyt ,ChangChun ,China<br>
<a href="mailto:zdw2000@gmail.com" target="_blank">zdw2000@gmail.com</a><br>
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<br>
Message: 8<br>
Date: Thu, 18 Apr 2013 10:03:18 +0800<br>
From: "Rui Li" <<a href="mailto:moonfine@mail.sdu.edu.cn" target="_blank">moonfine@mail.sdu.edu.cn</a>><br>
Subject: [Pw_forum] frequency analysis for transition state<br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:NQKJJIIPTZNYGALBLGSSPSSWWQQG.moonfine@mail.sdu.edu.cn" target="_blank">NQKJJIIPTZNYGALBLGSSPSSWWQQG.moonfine@mail.sdu.edu.cn</a>><br>
Content-Type: text/plain; charset="gb2312"<br>
<br>
Dear all,<br>
I am studying NEB to search the transition state.<br>
<br>
Now, I have get the TS configuration which has the highest energy. How can I get the frequency to confirm it?<br>
<br>
Moreover,how can I get the zero-point energy?<br>
<br>
Thank you!<br>
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------------------------------<br>
<br>
Message: 9<br>
Date: Thu, 18 Apr 2013 15:28:54 +0530<br>
From: Shyam Khambholja <<a href="mailto:physik.shyam@gmail.com" target="_blank">physik.shyam@gmail.com</a>><br>
Subject: [Pw_forum] Installation error<br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CAMYMXckQjXRjNfJJVB=8qBbzg9+XW1uw=<a href="mailto:Ui1_spAHg_NmWtyJA@mail.gmail.com" target="_blank">Ui1_spAHg_NmWtyJA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="windows-1252"<br>
<br>
Dear all,<br>
<br>
I am trying to install quantum espresso on 64 bit hp work station. But<br>
executables are not being generated.<br>
<br>
I am getting following error.<br>
<br>
<br>
/usr/include/bits/stdio.h: In function ?memstat_?:<br>
/usr/include/bits/stdio.h:38: error: nested function ?vprintf? declared<br>
?extern?<br>
/usr/include/bits/stdio.h:37: error: static declaration of ?vprintf?<br>
follows non-static declaration<br>
/usr/include/bits/stdio.h:46: error: nested function ?getchar? declared<br>
?extern?<br>
/usr/include/bits/stdio.h:45: error: static declaration of ?getchar?<br>
follows non-static declaration<br>
/usr/include/stdio.h:542: note: previous declaration of ?getchar? was here<br>
/usr/include/bits/stdio.h:55: error: nested function ?fgetc_unlocked?<br>
declared ?extern?<br>
/usr/include/bits/stdio.h:54: error: static declaration of ?fgetc_unlocked?<br>
follows non-static declaration<br>
/usr/include/stdio.h:565: note: previous declaration of ?fgetc_unlocked?<br>
was here<br>
/usr/include/bits/stdio.h:65: error: nested function ?getc_unlocked?<br>
declared ?extern?<br>
/usr/include/bits/stdio.h:64: error: static declaration of ?getc_unlocked?<br>
follows non-static declaration<br>
/usr/include/stdio.h:554: note: previous declaration of ?getc_unlocked? was<br>
here<br>
/usr/include/bits/stdio.h:72: error: nested function ?getchar_unlocked?<br>
declared ?extern?<br>
/usr/include/bits/stdio.h:71: error: static declaration of<br>
?getchar_unlocked? follows non-static declaration<br>
/usr/include/stdio.h:555: note: previous declaration of ?getchar_unlocked?<br>
was here<br>
/usr/include/bits/stdio.h:81: error: nested function ?putchar? declared<br>
?extern?<br>
/usr/include/bits/stdio.h:80: error: static declaration of ?putchar?<br>
follows non-static declaration<br>
/usr/include/bits/stdio.h:90: error: nested function ?fputc_unlocked?<br>
declared ?extern?<br>
/usr/include/bits/stdio.h:89: error: static declaration of ?fputc_unlocked?<br>
follows non-static declaration<br>
/usr/include/bits/stdio.h:100: error: nested function ?putc_unlocked?<br>
declared ?extern?<br>
/usr/include/bits/stdio.h:99: error: static declaration of ?putc_unlocked?<br>
follows non-static declaration<br>
/usr/include/bits/stdio.h:107: error: nested function ?putchar_unlocked?<br>
declared ?extern?<br>
/usr/include/bits/stdio.h:106: error: static declaration of<br>
?putchar_unlocked? follows non-static declaration<br>
/usr/include/bits/stdio.h:127: error: nested function ?feof_unlocked?<br>
declared ?extern?<br>
/usr/include/bits/stdio.h:126: error: static declaration of ?feof_unlocked?<br>
follows non-static declaration<br>
/usr/include/stdio.h:831: note: previous declaration of ?feof_unlocked? was<br>
here<br>
/usr/include/bits/stdio.h:134: error: nested function ?ferror_unlocked?<br>
declared ?extern?<br>
/usr/include/bits/stdio.h:133: error: static declaration of<br>
?ferror_unlocked? follows non-static declaration<br>
/usr/include/stdio.h:832: note: previous declaration of ?ferror_unlocked?<br>
was here<br>
make[1]: *** [memstat.o] Error 1<br>
make[1]: Leaving directory `/home/Indus/DFT/espresso-4.0.5/clib'<br>
make: *** [libs] Error 2<br>
<br>
What should I do ?<br>
<br>
Thanks<br>
<br>
*Shyam G Khambholja*<br>
*Indus University,*<br>
*Ahmedabad, *<br>
*Gujarat, INDIA<br>
*<br>
*<br>
*<br>
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