<div dir="ltr">Dear Giuseppe, <div><br></div><div style>Thanks for suggestion. I could install 5.0.2. version. </div></div><div class="gmail_extra"><br clear="all"><div><font color="#3333ff" face="arial, helvetica, sans-serif"><b>Dr. Shyam G Khambholja,</b></font><div>
<font color="#3333ff" face="arial, helvetica, sans-serif"><b>Assistant Professor of Physics, </b></font></div><div><font color="#3333ff" face="arial, helvetica, sans-serif"><b>Indus University,</b></font></div><div><font color="#3333ff" face="arial, helvetica, sans-serif"><b>Ahmedabad, </b></font></div>
<div><font color="#3333ff" face="arial, helvetica, sans-serif"><b>Gujarat, INDIA <br></b></font></div><div><font color="#3333ff" face="arial, helvetica, sans-serif"><b>Cell No. : +91 999 888 3867, +91 846 062 8048</b></font></div>
<div><br></div><div><br></div></div>
<br><br><div class="gmail_quote">On Fri, Apr 19, 2013 at 3:30 PM, <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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<br>
To subscribe or unsubscribe via the World Wide Web, visit<br>
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<br>
When replying, please edit your Subject line so it is more specific<br>
than "Re: Contents of Pw_forum digest..."<br>
<br>
<br>
Today's Topics:<br>
<br>
1. pseudopotential for Hg (shiva mokhavat)<br>
2. Re: Installation error (Giuseppe Mattioli)<br>
3. Re : problem with scf in ruthenium - textbook example<br>
(Alexander Kulesza)<br>
4. Re: pseudopotential for Hg (Giuseppe Mattioli)<br>
5. Re: Pw_forum Digest, Vol 70, Issue 17 (Swati Khatta)<br>
6. Re: pseudopotential for Hg (shiva mokhavat)<br>
7. Re: Pw_forum Digest, Vol 70, Issue 17 (Bramha Pandey)<br>
8. Error in routine core_charge_ftr (1): rgrid not allocated<br>
(Bramha Pandey)<br>
9. Re: Different number of symmetry operations (David Strubbe)<br>
10. Re: Different number of symmetry operations (Paolo Giannozzi)<br>
11. optical properties (shiva mokhavat)<br>
12. Fwd: optical properties (shiva mokhavat)<br>
13. PWSCF, shiva mokhavat has invited you to open a Gmail account<br>
(shiva mokhavat)<br>
14. Re: optical properties (mohnish pandey)<br>
15. Re: optical properties (shiva mokhavat)<br>
16. Re: optical properties (Axel Kohlmeyer)<br>
17. Re: optical properties (shiva mokhavat)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 18 Apr 2013 14:43:06 +0430<br>
From: shiva mokhavat <<a href="mailto:shiva.mokhavat@gmail.com">shiva.mokhavat@gmail.com</a>><br>
Subject: [Pw_forum] pseudopotential for Hg<br>
To: <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CAOuZ-ag_GauTQLgS-MB8LmQ8qxybV01=<a href="mailto:FCsakAm4QcpPssXzBg@mail.gmail.com">FCsakAm4QcpPssXzBg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
dear all<br>
I am trying to calculate optical properties for HgTe, but there is no norm<br>
conserving pseudopotential for Hg.could anyone help me in this?<br>
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<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Thu, 18 Apr 2013 13:38:54 +0200<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
Subject: Re: [Pw_forum] Installation error<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:201304181338.54629.giuseppe.mattioli@ism.cnr.it">201304181338.54629.giuseppe.mattioli@ism.cnr.it</a>><br>
Content-Type: Text/Plain; charset="utf-8"<br>
<br>
<br>
Dear Shyam<br>
Well... First of all you may try with the latest stable QE version (5.0.2). You will obtain also much more help!<br>
HTH<br>
Giuseppe<br>
<br>
On Thursday 18 April 2013 11:58:54 Shyam Khambholja wrote:<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>
<br>
<br>
********************************************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et ?gaux en droits. Les distinctions sociales<br>
ne peuvent ?tre fond?es que sur l'utilit? commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et<br>
imprescriptibles de l'homme. Ces droits sont la libert?,<br>
la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>
********************************************************<br>
<br>
Giuseppe Mattioli<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
v. Salaria Km 29,300 - C.P. 10<br>
I 00015 - Monterotondo Stazione (RM)<br>
Tel + 39 06 90672836 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
ResearcherID: F-6308-2012<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Thu, 18 Apr 2013 13:52:05 +0200<br>
From: Alexander Kulesza <<a href="mailto:CoolEsza@gmx.de">CoolEsza@gmx.de</a>><br>
Subject: [Pw_forum] Re : problem with scf in ruthenium - textbook<br>
example<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:516FDE65.5060707@gmx.de">516FDE65.5060707@gmx.de</a>><br>
Content-Type: text/plain; charset=ISO-8859-15; format=flowed<br>
<br>
Dear developers and users,<br>
first of all: thanks for your response Emine and Gabriele, i have tried<br>
out your suggestions.<br>
<br>
-changing cutoffs does not affect the (really numerically unstalbe, not<br>
simply not converging) scf failure (see below for an example)<br>
- using differnet modifications works: ibrav=3 bcc Ruthenium gives<br>
converged scf energies.<br>
- turning off symmetry does not affect failure<br>
- ihave tried cutoffs from 40/400 to 80/800 with no effect<br>
- trying Gabriele's suggestion (cutoff 200/800 ; only modified to<br>
coarser kpoint grid ) solved the problem (smaller cutoffs returned the<br>
"negative dr2" error)<br>
- i switched to the pslibrary-0.2.3 -> this easily gives converged scf<br>
energies<br>
<br>
would you recommend in this case to use the "old" PP<br>
(pslibrary 0.2.3 : Ru.pbe-spn-rrkjus_psl.0.2.3.UPF) ?<br>
Additionally, here also much more feasible cutoffs are suggested as i<br>
would like to simulate 4*4*2 surface cells of hcp Ru(0001) ?<br>
Thank you for investing the time to respond!<br>
All the best<br>
Alexander<br>
<br>
Dr. Alexander Kulesza<br>
Post-Doc with R. Mitric CTO of CreativeQuantum GmbH<br>
Department of Physics Wegedornstra?e 32<br>
Free University Berlin 12524 Berlin<br>
Arnimallee 14<br>
<br>
<br>
<br>
iteration # 1 ecut= 30.00 Ry beta=0.80<br>
Davidson diagonalization with overlap<br>
ethr = 1.00E-02, avg # of iterations = 5.4<br>
<br>
Threshold (ethr) on eigenvalues was too large:<br>
Diagonalizing with lowered threshold<br>
<br>
Davidson diagonalization with overlap<br>
ethr = 1.61E-04, avg # of iterations = 3.2<br>
<br>
negative rho (up, down): 0.578E-03 0.000E+00<br>
<br>
total cpu time spent up to now is 448.59 secs<br>
<br>
total energy = -410.75163143 Ry<br>
Harris-Foulkes estimate = -410.68899116 Ry<br>
estimated scf accuracy < 0.04497447 Ry<br>
<br>
iteration # 2 ecut= 30.00 Ry beta=0.80<br>
Davidson diagonalization with overlap<br>
ethr = 1.41E-04, avg # of iterations = 4.1<br>
<br>
negative rho (up, down): 0.824E+03 0.000E+00<br>
<br>
total cpu time spent up to now is 668.86 secs<br>
<br>
total energy = 18020.31776757 Ry<br>
Harris-Foulkes estimate = -603.61433948 Ry<br>
estimated scf accuracy < 3005.49358409 Ry<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Thu, 18 Apr 2013 13:41:41 +0200<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
Subject: Re: [Pw_forum] pseudopotential for Hg<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:201304181341.42153.giuseppe.mattioli@ism.cnr.it">201304181341.42153.giuseppe.mattioli@ism.cnr.it</a>><br>
Content-Type: Text/Plain; charset="iso-8859-1"<br>
<br>
<br>
Dear unknown user<br>
First of all, please, always sign your posts with name and scientific affiliation.<br>
A look into the pslibrary?<br>
<a href="http://qe-forge.org/gf/project/pslibrary/" target="_blank">http://qe-forge.org/gf/project/pslibrary/</a><br>
HTH<br>
Giuseppe<br>
<br>
On Thursday 18 April 2013 12:13:06 shiva mokhavat wrote:<br>
> dear all<br>
> I am trying to calculate optical properties for HgTe, but there is no norm<br>
> conserving pseudopotential for Hg.could anyone help me in this?<br>
<br>
<br>
********************************************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et ?gaux en droits. Les distinctions sociales<br>
ne peuvent ?tre fond?es que sur l'utilit? commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et<br>
imprescriptibles de l'homme. Ces droits sont la libert?,<br>
la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>
********************************************************<br>
<br>
Giuseppe Mattioli<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
v. Salaria Km 29,300 - C.P. 10<br>
I 00015 - Monterotondo Stazione (RM)<br>
Tel + 39 06 90672836 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
ResearcherID: F-6308-2012<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Thu, 18 Apr 2013 08:35:48 -0400<br>
From: Swati Khatta <<a href="mailto:swati.khatta@gmail.com">swati.khatta@gmail.com</a>><br>
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 70, Issue 17<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAO-sM5OQFdGeMvX5X7KO2qzAWQCOkEpAiqqOwyVFbNOJbYLibg@mail.gmail.com">CAO-sM5OQFdGeMvX5X7KO2qzAWQCOkEpAiqqOwyVFbNOJbYLibg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
hi I am new reseacher going to work on the DFT calulations.I have installed<br>
ubuntu 12.10 (32 bit) on my system .I just to want know which version of<br>
quantum espresso should I install to my system which is more compatible to<br>
it.As am also learnt siesta - 3.1 for the study of electronic structure and<br>
magnetic properties of carbon system but now am shifted to quantum<br>
Esspresso for the same.Is the code of Quantum espresso is easy to learn and<br>
my decision of shifting is suitable for my work.I shall be thankful for<br>
your positive response<br>
<br>
<br>
On Thu, Apr 18, 2013 at 6:00 AM, <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>> wrote:<br>
<br>
> Send Pw_forum mailing list submissions to<br>
> <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
><br>
> To subscribe or unsubscribe via the World Wide Web, visit<br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
> or, via email, send a message with subject or body 'help' to<br>
> <a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br>
><br>
> You can reach the person managing the list at<br>
> <a href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br>
><br>
> When replying, please edit your Subject line so it is more specific<br>
> than "Re: Contents of Pw_forum digest..."<br>
><br>
><br>
> Today's Topics:<br>
><br>
> 1. 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">shruti_12912@rediffmail.com</a>><br>
> Subject: [Pw_forum] charge density in real space<br>
> To: <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:20130417101346.28381.qmail@f5mail-224-147.rediffmail.com">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>
> -------------- next part --------------<br>
> An HTML attachment was scrubbed...<br>
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> <a href="http://pwscf.org/pipermail/pw_forum/attachments/20130417/bb611f49/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20130417/bb611f49/attachment-0001.html</a><br>
><br>
> ------------------------------<br>
><br>
> Message: 2<br>
> Date: Wed, 17 Apr 2013 16:05:45 +0545<br>
> From: Bramha Pandey <<a href="mailto:pandey.bramha@gmail.com">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">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <CAC2dNGH12HB_TiHY-xgcWcq8=<br>
> <a href="mailto:Qv7ancEusTiZcVeQ60vDG-Wkg@mail.gmail.com">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">shruti_12912@rediffmail.com</a>>wrote:<br>
><br>
> > Dear Axel,<br>
> ><br>
> > Thanks for instant reply. can you please give the link.<br>
> ><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>
> ?><br>
> > Get your own *FREE* website and domain with business email solutions,<br>
> click<br>
> > here<<br>
> <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>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" 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>
> -------------- next part --------------<br>
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><br>
> ------------------------------<br>
><br>
> Message: 3<br>
> Date: Wed, 17 Apr 2013 13:02:14 +0200<br>
> From: "Imam Mighfar" <<a href="mailto:mimam@ictp.it">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">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <<a href="mailto:c49f1b2cbfb9d6cb71f5aebab94beb3d.squirrel@webmail.ictp.it">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">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">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">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <<a href="mailto:C354EAD3233F1F4DB7EEAD2CEB37382A1776678A@REXMF.intranet.epfl.ch">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<br>
> 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">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">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org">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<br>
> the Workfunction calcultion has been a GGA pseudopotential. I am also<br>
> sorry to use the word 'close' because I think 'compared' is much<br>
> appropriate.<br>
><br>
> The difference between GGA and LDA for the workfunction calculation for<br>
> pure metal surfaces is in the range of 0.2-0.3 eV (Table VI, PRB. 80,<br>
> 235407 (2009))<br>
><br>
> Beside the LDA prediction of the workfunction calcultion for pure metal<br>
> surfaces, my interest was on the mixing_mode (Three mixing_mode are<br>
> available in QE) effect on the calculated workfunction. After reading,<br>
> consulting and testing the three type of mixing it seems that the mixing<br>
> method has no effect on the workfunction results.<br>
><br>
> Could someone comment please in case of the mixing_mode has an effect on<br>
> 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">Ari.P.Seitsonen@iki.fi</a><br>
> > To: <a href="mailto:pw_forum@pwscf.org">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<br>
> 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>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
> > Ari P Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi">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<br>
> 4.9 eV<br>
> > > and the with dipole correction I get 5 eV and 4.8 eV if I take lower<br>
> 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<br>
> 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">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>
> ------------------------------<br>
><br>
> Message: 6<br>
> Date: Wed, 17 Apr 2013 21:50:16 +0200<br>
> From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">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">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:1366228216.4635.2.camel@pania.fastwebnet.it">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">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">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <CALT5NLfmAtNu-eY=<br>
> <a href="mailto:QmNP80Ta%2BrfpASxPO5wso9CRC%2BXJmG2scw@mail.gmail.com">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">zdw2000@gmail.com</a><br>
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><br>
> ------------------------------<br>
><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">moonfine@mail.sdu.edu.cn</a>><br>
> Subject: [Pw_forum] frequency analysis for transition state<br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> Message-ID: <<a href="mailto:NQKJJIIPTZNYGALBLGSSPSSWWQQG.moonfine@mail.sdu.edu.cn">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<br>
> I get the frequency to confirm it?<br>
><br>
> Moreover,how can I get the zero-point energy?<br>
><br>
> Thank you!<br>
> -------------- next part --------------<br>
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><br>
> ------------------------------<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">physik.shyam@gmail.com</a>><br>
> Subject: [Pw_forum] Installation error<br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> Message-ID:<br>
> <CAMYMXckQjXRjNfJJVB=8qBbzg9+XW1uw=<br>
> <a href="mailto:Ui1_spAHg_NmWtyJA@mail.gmail.com">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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><br>
> ------------------------------<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
> End of Pw_forum Digest, Vol 70, Issue 17<br>
> ****************************************<br>
><br>
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------------------------------<br>
<br>
Message: 6<br>
Date: Thu, 18 Apr 2013 17:30:49 +0430<br>
From: shiva mokhavat <<a href="mailto:shiva.mokhavat@gmail.com">shiva.mokhavat@gmail.com</a>><br>
Subject: Re: [Pw_forum] pseudopotential for Hg<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAOuZ-aikA3x_nEOe4GVja%2BJmENjoMg5YxMuApF50K_HqMj7igQ@mail.gmail.com">CAOuZ-aikA3x_nEOe4GVja+JmENjoMg5YxMuApF50K_HqMj7igQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
thank you...<br>
<br>
<br>
2013/4/18 Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
><br>
> Dear unknown user<br>
> First of all, please, always sign your posts with name and scientific<br>
> affiliation.<br>
> A look into the pslibrary?<br>
> <a href="http://qe-forge.org/gf/project/pslibrary/" target="_blank">http://qe-forge.org/gf/project/pslibrary/</a><br>
> HTH<br>
> Giuseppe<br>
><br>
> On Thursday 18 April 2013 12:13:06 shiva mokhavat wrote:<br>
> > dear all<br>
> > I am trying to calculate optical properties for HgTe, but there is no<br>
> norm<br>
> > conserving pseudopotential for Hg.could anyone help me in this?<br>
><br>
><br>
> ********************************************************<br>
> - Article premier - Les hommes naissent et demeurent<br>
> libres et ?gaux en droits. Les distinctions sociales<br>
> ne peuvent ?tre fond?es que sur l'utilit? commune<br>
> - Article 2 - Le but de toute association politique<br>
> est la conservation des droits naturels et<br>
> imprescriptibles de l'homme. Ces droits sont la libert?,<br>
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>
> ********************************************************<br>
><br>
> Giuseppe Mattioli<br>
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
> v. Salaria Km 29,300 - C.P. 10<br>
> I 00015 - Monterotondo Stazione (RM)<br>
> Tel + 39 06 90672836 - Fax +39 06 90672316<br>
> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
> ResearcherID: F-6308-2012<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
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<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Thu, 18 Apr 2013 18:49:24 +0545<br>
From: Bramha Pandey <<a href="mailto:pandey.bramha@gmail.com">pandey.bramha@gmail.com</a>><br>
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 70, Issue 17<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAC2dNGFZZKNw4RhXy99%2Bq8qBZ_C5M0CN02KdYmxT6XwwpPpu5A@mail.gmail.com">CAC2dNGFZZKNw4RhXy99+q8qBZ_C5M0CN02KdYmxT6XwwpPpu5A@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hi,,, Swati, Welcome in this pw forum but you worm welcome by all if you<br>
give your affiliation.<br>
Second you can find lots of materials at espresso site<br>
<a href="http://www.quantum-espresso.org/?page_id=42" target="_blank">http://www.quantum-espresso.org/?page_id=42</a> name as 'Tutorials' and see<br>
what you should do for your research.<br>
Third you have to change the mailing of this thread.<br>
<br>
<br>
On Thu, Apr 18, 2013 at 6:20 PM, Swati Khatta <<a href="mailto:swati.khatta@gmail.com">swati.khatta@gmail.com</a>>wrote:<br>
<br>
> hi I am new reseacher going to work on the DFT calulations.I have<br>
> installed ubuntu 12.10 (32 bit) on my system .I just to want know which<br>
> version of quantum espresso should I install to my system which is more<br>
> compatible to it.As am also learnt siesta - 3.1 for the study of electronic<br>
> structure and magnetic properties of carbon system but now am shifted to<br>
> quantum Esspresso for the same.Is the code of Quantum espresso is easy to<br>
> learn and my decision of shifting is suitable for my work.I shall be<br>
> thankful for your positive response<br>
><br>
><br>
> On Thu, Apr 18, 2013 at 6:00 AM, <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>> wrote:<br>
><br>
>> Send Pw_forum mailing list submissions to<br>
>> <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
>><br>
>> To subscribe or unsubscribe via the World Wide Web, visit<br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>> or, via email, send a message with subject or body 'help' to<br>
>> <a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br>
>><br>
>> You can reach the person managing the list at<br>
>> <a href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br>
>><br>
>> When replying, please edit your Subject line so it is more specific<br>
>> than "Re: Contents of Pw_forum digest..."<br>
>><br>
>><br>
>> Today's Topics:<br>
>><br>
>> 1. 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">shruti_12912@rediffmail.com</a>><br>
>> Subject: [Pw_forum] charge density in real space<br>
>> To: <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
>> Message-ID: <<a href="mailto:20130417101346.28381.qmail@f5mail-224-147.rediffmail.com">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>
>> -------------- next part --------------<br>
>> An HTML attachment was scrubbed...<br>
>> URL:<br>
>> <a href="http://pwscf.org/pipermail/pw_forum/attachments/20130417/bb611f49/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20130417/bb611f49/attachment-0001.html</a><br>
>><br>
>> ------------------------------<br>
>><br>
>> Message: 2<br>
>> Date: Wed, 17 Apr 2013 16:05:45 +0545<br>
>> From: Bramha Pandey <<a href="mailto:pandey.bramha@gmail.com">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">pw_forum@pwscf.org</a>><br>
>> Message-ID:<br>
>> <CAC2dNGH12HB_TiHY-xgcWcq8=<br>
>> <a href="mailto:Qv7ancEusTiZcVeQ60vDG-Wkg@mail.gmail.com">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">shruti_12912@rediffmail.com</a>>wrote:<br>
>><br>
>> > Dear Axel,<br>
>> ><br>
>> > Thanks for instant reply. can you please give the link.<br>
>> ><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>
>> ?><br>
>> > Get your own *FREE* website and domain with business email solutions,<br>
>> click<br>
>> > here<<br>
>> <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>
>> > _______________________________________________<br>
>> > Pw_forum mailing list<br>
>> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" 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>
>> -------------- next part --------------<br>
>> An HTML attachment was scrubbed...<br>
>> URL:<br>
>> <a href="http://pwscf.org/pipermail/pw_forum/attachments/20130417/e1e97ebe/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20130417/e1e97ebe/attachment-0001.html</a><br>
>><br>
>> ------------------------------<br>
>><br>
>> Message: 3<br>
>> Date: Wed, 17 Apr 2013 13:02:14 +0200<br>
>> From: "Imam Mighfar" <<a href="mailto:mimam@ictp.it">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">pw_forum@pwscf.org</a>><br>
>> Message-ID:<br>
>> <<a href="mailto:c49f1b2cbfb9d6cb71f5aebab94beb3d.squirrel@webmail.ictp.it">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">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">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">pw_forum@pwscf.org</a>><br>
>> Message-ID:<br>
>> <<a href="mailto:C354EAD3233F1F4DB7EEAD2CEB37382A1776678A@REXMF.intranet.epfl.ch">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<br>
>> 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">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">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org">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<br>
>> the Workfunction calcultion has been a GGA pseudopotential. I am also<br>
>> sorry to use the word 'close' because I think 'compared' is much<br>
>> appropriate.<br>
>><br>
>> The difference between GGA and LDA for the workfunction calculation for<br>
>> pure metal surfaces is in the range of 0.2-0.3 eV (Table VI, PRB. 80,<br>
>> 235407 (2009))<br>
>><br>
>> Beside the LDA prediction of the workfunction calcultion for pure metal<br>
>> surfaces, my interest was on the mixing_mode (Three mixing_mode are<br>
>> available in QE) effect on the calculated workfunction. After reading,<br>
>> consulting and testing the three type of mixing it seems that the mixing<br>
>> method has no effect on the workfunction results.<br>
>><br>
>> Could someone comment please in case of the mixing_mode has an effect on<br>
>> 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">Ari.P.Seitsonen@iki.fi</a><br>
>> > To: <a href="mailto:pw_forum@pwscf.org">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<br>
>> 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>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
>> > Ari P Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi">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<br>
>> 4.9 eV<br>
>> > > and the with dipole correction I get 5 eV and 4.8 eV if I take lower<br>
>> 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<br>
>> 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">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>
>> -------------- next part --------------<br>
>> An HTML attachment was scrubbed...<br>
>> URL:<br>
>> <a href="http://pwscf.org/pipermail/pw_forum/attachments/20130417/e6f95735/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20130417/e6f95735/attachment-0001.html</a><br>
>><br>
>> ------------------------------<br>
>><br>
>> Message: 6<br>
>> Date: Wed, 17 Apr 2013 21:50:16 +0200<br>
>> From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">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">pw_forum@pwscf.org</a>><br>
>> Message-ID: <<a href="mailto:1366228216.4635.2.camel@pania.fastwebnet.it">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">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">pw_forum@pwscf.org</a>><br>
>> Message-ID:<br>
>> <CALT5NLfmAtNu-eY=<br>
>> <a href="mailto:QmNP80Ta%2BrfpASxPO5wso9CRC%2BXJmG2scw@mail.gmail.com">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">zdw2000@gmail.com</a><br>
>> -------------- next part --------------<br>
>> An HTML attachment was scrubbed...<br>
>> URL:<br>
>> <a href="http://pwscf.org/pipermail/pw_forum/attachments/20130418/b424c49e/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20130418/b424c49e/attachment-0001.html</a><br>
>><br>
>> ------------------------------<br>
>><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">moonfine@mail.sdu.edu.cn</a>><br>
>> Subject: [Pw_forum] frequency analysis for transition state<br>
>> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
>> Message-ID: <<a href="mailto:NQKJJIIPTZNYGALBLGSSPSSWWQQG.moonfine@mail.sdu.edu.cn">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<br>
>> can I get the frequency to confirm it?<br>
>><br>
>> Moreover,how can I get the zero-point energy?<br>
>><br>
>> Thank you!<br>
>> -------------- next part --------------<br>
>> An HTML attachment was scrubbed...<br>
>> URL:<br>
>> <a href="http://pwscf.org/pipermail/pw_forum/attachments/20130418/a8e7dbc8/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20130418/a8e7dbc8/attachment-0001.html</a><br>
>><br>
>> ------------------------------<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">physik.shyam@gmail.com</a>><br>
>> Subject: [Pw_forum] Installation error<br>
>> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
>> Message-ID:<br>
>> <CAMYMXckQjXRjNfJJVB=8qBbzg9+XW1uw=<br>
>> <a href="mailto:Ui1_spAHg_NmWtyJA@mail.gmail.com">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<br>
>> ?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?<br>
>> 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<br>
>> ?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<br>
>> ?feof_unlocked?<br>
>> follows non-static declaration<br>
>> /usr/include/stdio.h:831: note: previous declaration of ?feof_unlocked?<br>
>> 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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>><br>
>> ------------------------------<br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>><br>
>> End of Pw_forum Digest, Vol 70, Issue 17<br>
>> ****************************************<br>
>><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" 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: 8<br>
Date: Thu, 18 Apr 2013 20:07:51 +0545<br>
From: Bramha Pandey <<a href="mailto:pandey.bramha@gmail.com">pandey.bramha@gmail.com</a>><br>
Subject: [Pw_forum] Error in routine core_charge_ftr (1): rgrid not<br>
allocated<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAC2dNGGXvoP2gZF9pwE8KgaDNWMJxNc7v2csYue0eX0u5XvdVw@mail.gmail.com">CAC2dNGGXvoP2gZF9pwE8KgaDNWMJxNc7v2csYue0eX0u5XvdVw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear All developers and users.<br>
i was trying to do vc-cp run given in example01 in CPV folder with extra<br>
setting tabps=.true., in &control and by supplying Namelist<br>
&PRESS_AI<br>
abivol=.true.,P_ext=0,pvar=.true.,P_in=0,P_fin=5., in vc-cp calculation.<br>
But i was got the above mentioned error. i was trying to do variable cell<br>
relaxtaion the system at varying pressure mention in this Namelist<br>
&PRESS_AI.<br>
<br>
Your valuable suggestions is required at this problem.<br>
<br>
P.S Also i have removed the 'press' variable given in &cell section but<br>
same error i was found. I was using espresso-5.0.2 with GNU compiler.<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: 9<br>
Date: Thu, 18 Apr 2013 15:30:10 -0400<br>
From: David Strubbe <<a href="mailto:dstrubbe@berkeley.edu">dstrubbe@berkeley.edu</a>><br>
Subject: Re: [Pw_forum] Different number of symmetry operations<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAENVOuUQL6FqnSETb%2BMyKW8yaKvxjDxQibtvqGXd2MVoMVKDjw@mail.gmail.com">CAENVOuUQL6FqnSETb+MyKW8yaKvxjDxQibtvqGXd2MVoMVKDjw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Why are symmetries with fractional translations disabled in supercells?<br>
<br>
David Strubbe<br>
MIT<br>
<br>
On Fri, Dec 21, 2012 at 8:14 AM, Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>>wrote:<br>
<br>
> in supercells symmetries with fractionary translations are disabled<br>
> if your original cell has FT that could be the reason<br>
><br>
> stefano<br>
><br>
><br>
> On 12/21/2012 01:25 PM, Feng Tian wrote:<br>
><br>
> Dear QE users and developers,<br>
> I run two calculations of two<br>
> crystal structures with D6h symmetry, but they gave different number of<br>
> symmetry operations. Two crystal structures are unit cell (1*1*1) structure<br>
> and a 4*4*4 supercell expanded by unit cell. The unit cell and supercell<br>
> give 24 and 12 symmetry operations, respectively. Does anyone know why?<br>
> Thanks a lot.<br>
><br>
><br>
><br>
> Feng<br>
><br>
><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing listPw_forum@pwscf.orghttp://<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
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Message: 10<br>
Date: Fri, 19 Apr 2013 08:06:48 +0200<br>
From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
Subject: Re: [Pw_forum] Different number of symmetry operations<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:1366351608.2157.14.camel@pania.fastwebnet.it">1366351608.2157.14.camel@pania.fastwebnet.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Thu, 2013-04-18 at 15:30 -0400, David Strubbe wrote:<br>
<br>
> Why are symmetries with fractional translations disabled<br>
> in supercells?<br>
<br>
because there is no simple way to ensure that a group of<br>
point symmetries: rotations + fractional translations, is<br>
a group in the mathematical sense of the term. In a true<br>
cell, with no additional underlying translational symmetry,<br>
fractional translation are well-defined, while in a supercell<br>
there are several possible choices, differing for a lattice<br>
translation of the underlying cell. Years ago I didn't find<br>
a simple way to ensure that the choice of fractional<br>
translation was consistent with the properties of a symmetry<br>
group (if it isn't, the symmetrization procedure breaks down).<br>
Given the limited interest of this specific case, I haven't<br>
inquired any further.<br>
<br>
P.<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: 11<br>
Date: Fri, 19 Apr 2013 03:17:52 -0400<br>
From: shiva mokhavat <<a href="mailto:shiva.mokhavat@gmail.com">shiva.mokhavat@gmail.com</a>><br>
Subject: [Pw_forum] optical properties<br>
To: PWSCF Forum <<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAOuZ-agU2iFWtEt06fJmeG16bFTM3RzLanFZDjA3wEopR1hEcQ@mail.gmail.com">CAOuZ-agU2iFWtEt06fJmeG16bFTM3RzLanFZDjA3wEopR1hEcQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
dear all<br>
I am trying to calculate optical properties of HgTe, but the results are<br>
not correct.can anyone help me in this?<br>
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Message: 12<br>
Date: Fri, 19 Apr 2013 11:59:39 +0430<br>
From: shiva mokhavat <<a href="mailto:shiva.mokhavat@gmail.com">shiva.mokhavat@gmail.com</a>><br>
Subject: [Pw_forum] Fwd: optical properties<br>
To: PWSCF Forum <<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAOuZ-aja=<a href="mailto:H5cBRf3Hh2PWQs0p5YGn_NR90j6REcXaetJY7rViQ@mail.gmail.com">H5cBRf3Hh2PWQs0p5YGn_NR90j6REcXaetJY7rViQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
<br>
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<br>
Message: 13<br>
Date: Fri, 19 Apr 2013 12:00:26 +0430<br>
From: shiva mokhavat <<a href="mailto:shiva.mokhavat@gmail.com">shiva.mokhavat@gmail.com</a>><br>
Subject: [Pw_forum] PWSCF, shiva mokhavat has invited you to open a<br>
Gmail account<br>
To: PWSCF Forum <<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAOuZ-ajz0YNFbKFyGWd4DrZqho94oqDGw9vNv=<a href="mailto:3pdJjLVNSJig@mail.gmail.com">3pdJjLVNSJig@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
I've been using Gmail and thought you might like to try it out. Here's an<br>
invitation to create an account.<br>
<br>
<br>
You're Invited to Gmail!<br>
<br>
shiva mokhavat has invited you to open a Gmail account.<br>
<br>
Gmail is Google's free email service, built on the idea that email can be<br>
intuitive, efficient, and fun. Gmail has:<br>
<br>
*Less spam*<br>
Keep unwanted messages out of your inbox with Google's innovative<br>
technology.<br>
<br>
*Lots of space*<br>
Enough storage so that you'll never have to delete another message.<br>
<br>
*Built-in chat*<br>
Text or video chat with shiva mokhavat and other friends in real time.<br>
<br>
*Mobile access*<br>
Get your email anywhere with Gmail on your mobile phone.<br>
<br>
You can even import your contacts and email from Yahoo!, Hotmail, AOL, or<br>
any other web mail or POP accounts.<br>
<br>
Once you create your account, shiva mokhavat will be notified of your new<br>
Gmail address so you can stay in touch. Learn<br>
more<<a href="http://mail.google.com/mail/help/intl/en/about.html" target="_blank">http://mail.google.com/mail/help/intl/en/about.html</a>>or get<br>
started<<a href="http://mail.google.com/mail/a-3261c2c42b-ad046a3533-DDh8Rcsx1v5f7V3Ub8dOxtW6Sas?pc=en-rf---a" target="_blank">http://mail.google.com/mail/a-3261c2c42b-ad046a3533-DDh8Rcsx1v5f7V3Ub8dOxtW6Sas?pc=en-rf---a</a>><br>
!<br>
Sign up<<a href="http://mail.google.com/mail/a-3261c2c42b-ad046a3533-DDh8Rcsx1v5f7V3Ub8dOxtW6Sas?pc=en-rf---a" target="_blank">http://mail.google.com/mail/a-3261c2c42b-ad046a3533-DDh8Rcsx1v5f7V3Ub8dOxtW6Sas?pc=en-rf---a</a>><br>
<br>
Google Inc. | 1600 Ampitheatre Parkway | Mountain View, California 94043<br>
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<br>
Message: 14<br>
Date: Fri, 19 Apr 2013 09:30:38 +0200<br>
From: mohnish pandey <<a href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>><br>
Subject: Re: [Pw_forum] optical properties<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAMhNW-fSRnGvMGFbJVe8FQ%2B%2B7BH0qYow-f-22QkN70OAOHkOjw@mail.gmail.com">CAMhNW-fSRnGvMGFbJVe8FQ++7BH0qYow-f-22QkN70OAOHkOjw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Shiva,<br>
<br>
Please devote sometime in framing the question, try to avoid posting<br>
anything whatever comes to your mind without giving a second thought about<br>
it. By the description of your problem I am sure nobody will be able to<br>
help you. You have to post very specific questions, please don't be to<br>
naive. I hope you understand.<br>
<br>
<br>
On Fri, Apr 19, 2013 at 9:17 AM, shiva mokhavat <<a href="mailto:shiva.mokhavat@gmail.com">shiva.mokhavat@gmail.com</a>>wrote:<br>
<br>
> dear all<br>
> I am trying to calculate optical properties of HgTe, but the results are<br>
> not correct.can anyone help me in this?<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
--<br>
Regards,<br>
MOHNISH,<br>
-----------------------------------------------------------------<br>
Mohnish Pandey,<br>
PhD Student,<br>
Center for Atomic Scale Materials Design,<br>
Department of Physics,<br>
Technical University of Denmark<br>
-----------------------------------------------------------------<br>
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<br>
Message: 15<br>
Date: Fri, 19 Apr 2013 12:07:55 +0430<br>
From: shiva mokhavat <<a href="mailto:shiva.mokhavat@gmail.com">shiva.mokhavat@gmail.com</a>><br>
Subject: Re: [Pw_forum] optical properties<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAOuZ-aitMPh6vU38s1627WvoH6AQPzaUZMpPjDJc69pOQRSa-Q@mail.gmail.com">CAOuZ-aitMPh6vU38s1627WvoH6AQPzaUZMpPjDJc69pOQRSa-Q@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
sorry, I am a new user of Quantum espresso...:-(<br>
<br>
<br>
<br>
On Fri, Apr 19, 2013 at 12:00 PM, mohnish pandey <<a href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>>wrote:<br>
<br>
> Dear Shiva,<br>
><br>
> Please devote sometime in framing the question, try to avoid posting<br>
> anything whatever comes to your mind without giving a second thought about<br>
> it. By the description of your problem I am sure nobody will be able to<br>
> help you. You have to post very specific questions, please don't be to<br>
> naive. I hope you understand.<br>
><br>
><br>
> On Fri, Apr 19, 2013 at 9:17 AM, shiva mokhavat <<a href="mailto:shiva.mokhavat@gmail.com">shiva.mokhavat@gmail.com</a>>wrote:<br>
><br>
>> dear all<br>
>> I am trying to calculate optical properties of HgTe, but the results are<br>
>> not correct.can anyone help me in this?<br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>><br>
><br>
><br>
><br>
> --<br>
> Regards,<br>
> MOHNISH,<br>
> -----------------------------------------------------------------<br>
> Mohnish Pandey,<br>
> PhD Student,<br>
> Center for Atomic Scale Materials Design,<br>
> Department of Physics,<br>
> Technical University of Denmark<br>
> -----------------------------------------------------------------<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
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<br>
Message: 16<br>
Date: Fri, 19 Apr 2013 09:47:27 +0200<br>
From: Axel Kohlmeyer <<a href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a>><br>
Subject: Re: [Pw_forum] optical properties<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CADTmJ6GF%2Bx6iYcdvRugmd6PeZnh6Lgn1o4tSt4nfW2RX-WPXQg@mail.gmail.com">CADTmJ6GF+x6iYcdvRugmd6PeZnh6Lgn1o4tSt4nfW2RX-WPXQg@mail.gmail.com</a>><br>
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<br>
On Fri, Apr 19, 2013 at 9:37 AM, shiva mokhavat<br>
<<a href="mailto:shiva.mokhavat@gmail.com">shiva.mokhavat@gmail.com</a>> wrote:<br>
> sorry, I am a new user of Quantum espresso...:-(<br>
<br>
then you shouldn't start with a complex calculation in the first<br>
place. like with any other skill, you won't be able to learn it over<br>
night and you will need to acquire it in stages, making sure at each<br>
step that you understand where potential sources of errors are<br>
(usually by making errors and identifying and correcting them). there<br>
ain't no such thing as a free lunch. axel.<br>
<br>
<br>
<br>
<br>
><br>
><br>
> On Fri, Apr 19, 2013 at 12:00 PM, mohnish pandey <<a href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>><br>
> wrote:<br>
>><br>
>> Dear Shiva,<br>
>><br>
>> Please devote sometime in framing the question, try to avoid posting<br>
>> anything whatever comes to your mind without giving a second thought about<br>
>> it. By the description of your problem I am sure nobody will be able to help<br>
>> you. You have to post very specific questions, please don't be to naive. I<br>
>> hope you understand.<br>
>><br>
>><br>
>> On Fri, Apr 19, 2013 at 9:17 AM, shiva mokhavat <<a href="mailto:shiva.mokhavat@gmail.com">shiva.mokhavat@gmail.com</a>><br>
>> wrote:<br>
>>><br>
>>> dear all<br>
>>> I am trying to calculate optical properties of HgTe, but the results are<br>
>>> not correct.can anyone help me in this?<br>
>>><br>
>>> _______________________________________________<br>
>>> Pw_forum mailing list<br>
>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>><br>
>><br>
>><br>
>><br>
>> --<br>
>> Regards,<br>
>> MOHNISH,<br>
>> -----------------------------------------------------------------<br>
>> Mohnish Pandey,<br>
>> PhD Student,<br>
>> Center for Atomic Scale Materials Design,<br>
>> Department of Physics,<br>
>> Technical University of Denmark<br>
>> -----------------------------------------------------------------<br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
<br>
<br>
--<br>
Dr. Axel Kohlmeyer <a href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a> <a href="http://goo.gl/1wk0" target="_blank">http://goo.gl/1wk0</a><br>
International Centre for Theoretical Physics, Trieste. Italy.<br>
<br>
<br>
------------------------------<br>
<br>
Message: 17<br>
Date: Fri, 19 Apr 2013 13:08:26 +0430<br>
From: shiva mokhavat <<a href="mailto:shiva.mokhavat@gmail.com">shiva.mokhavat@gmail.com</a>><br>
Subject: Re: [Pw_forum] optical properties<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAOuZ-ajhK3guzvgNu97djzQBu7yHrBRiX%2BU0QjtZv%2Beti13Q2g@mail.gmail.com">CAOuZ-ajhK3guzvgNu97djzQBu7yHrBRiX+U0QjtZv+eti13Q2g@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
when I run epsilon.x the real part of dielectric function is begin from<br>
negative point. I attached the diagram to this email.<br>
<br>
<br>
On Fri, Apr 19, 2013 at 12:07 PM, shiva mokhavat<br>
<<a href="mailto:shiva.mokhavat@gmail.com">shiva.mokhavat@gmail.com</a>>wrote:<br>
<br>
> sorry, I am a new user of Quantum espresso...:-(<br>
><br>
><br>
><br>
> On Fri, Apr 19, 2013 at 12:00 PM, mohnish pandey <<a href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>>wrote:<br>
><br>
>> Dear Shiva,<br>
>><br>
>> Please devote sometime in framing the question, try to avoid posting<br>
>> anything whatever comes to your mind without giving a second thought about<br>
>> it. By the description of your problem I am sure nobody will be able to<br>
>> help you. You have to post very specific questions, please don't be to<br>
>> naive. I hope you understand.<br>
>><br>
>><br>
>> On Fri, Apr 19, 2013 at 9:17 AM, shiva mokhavat <<a href="mailto:shiva.mokhavat@gmail.com">shiva.mokhavat@gmail.com</a><br>
>> > wrote:<br>
>><br>
>>> dear all<br>
>>> I am trying to calculate optical properties of HgTe, but the results are<br>
>>> not correct.can anyone help me in this?<br>
>>><br>
>>> _______________________________________________<br>
>>> Pw_forum mailing list<br>
>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>>><br>
>><br>
>><br>
>><br>
>> --<br>
>> Regards,<br>
>> MOHNISH,<br>
>> -----------------------------------------------------------------<br>
>> Mohnish Pandey,<br>
>> PhD Student,<br>
>> Center for Atomic Scale Materials Design,<br>
>> Department of Physics,<br>
>> Technical University of Denmark<br>
>> -----------------------------------------------------------------<br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>><br>
><br>
><br>
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End of Pw_forum Digest, Vol 70, Issue 18<br>
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