<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; ">Dear Gabriele </span><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br>
</span></font></div><div><span class="Apple-style-span" style="font-size: 13px; "></span><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Yes, it is the same with vasp.<br>
</span></font><br><div class="gmail_quote">On Wed, Nov 18, 2009 at 7:40 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">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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To subscribe or unsubscribe via the World Wide Web, visit<br>
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or, via email, send a message with subject or body 'help' to<br>
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When replying, please edit your Subject line so it is more specific<br>
than "Re: Contents of Pw_forum digest..."<br>
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<br>
Today's Topics:<br>
<br>
1. Re: Constraints HOWTO (Paolo Giannozzi)<br>
2. Re: confirm 63d7beb150c220f0275a453fc134e323bbbcd213<br>
(Paolo Giannozzi)<br>
3. Cannot run parallel jobs with openmpi (Jiaye Li)<br>
4. Re: Cannot run parallel jobs with openmpi (Gabriele Sclauzero)<br>
5. Re: Cannot run parallel jobs with openmpi (Lorenzo Paulatto)<br>
6. ee potential (ali kazempour)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Wed, 18 Nov 2009 11:35:08 +0100<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] Constraints HOWTO<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:4B03CDDC.5010107@democritos.it">4B03CDDC.5010107@democritos.it</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
Jairo Arbey Rodriguez Martinez wrote:<br>
<br>
> I have used both: car-parrinello md (damped, with program cp.x)<br>
<br>
this should work, I think<br>
<br>
> and in pw.x, ion_dynamics = bfgs (default)<br>
<br>
this is not implemented, I think. I know nothing about constraints,<br>
but you should as a first step find cases in which the existing<br>
constraint work, before adding new ones<br>
<br>
P.<br>
--<br>
Paolo Giannozzi, Democritos and University of Udine, Italy<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Wed, 18 Nov 2009 11:36:47 +0100<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] confirm<br>
63d7beb150c220f0275a453fc134e323bbbcd213<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:4B03CE3F.40503@democritos.it">4B03CE3F.40503@democritos.it</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
patriot pershing wrote:<br>
<br>
> i'm a new user of quantum espresso soft<br>
<br>
this was already clear from the ill-chosen subject<br>
<br>
P.<br>
--<br>
Paolo Giannozzi, Democritos and University of Udine, Italy<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Wed, 18 Nov 2009 19:00:01 +0800<br>
From: Jiaye Li <<a href="mailto:jameslipd@gmail.com">jameslipd@gmail.com</a>><br>
Subject: [Pw_forum] Cannot run parallel jobs with openmpi<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:b5d787260911180300k1740d22uc651386a9b1e12fd@mail.gmail.com">b5d787260911180300k1740d22uc651386a9b1e12fd@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
The problem has been fixed. PWscf should be installed after the compilation<br>
of mpi binary. Thanks.<br>
<br>
On Wed, Nov 18, 2009 at 4:15 PM, <<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://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/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. Re: how to set nr1b, nr2b, nr3b for cp.x when using ultrasoft<br>
> pseudopotential (Paolo Giannozzi)<br>
> 2. Re: Virtual crystal approximation for vacancy (Paolo Giannozzi)<br>
> 3. Re: Cannot run parallel jobs with openmpi (Paolo Giannozzi)<br>
> 4. Re: lowdin charge (Gabriele Sclauzero)<br>
> 5. Re: confirm 63d7beb150c220f0275a453fc134e323bbbcd213<br>
> (patriot pershing)<br>
><br>
><br>
> ----------------------------------------------------------------------<br>
><br>
> Message: 1<br>
> Date: Wed, 18 Nov 2009 08:00:21 +0100<br>
> From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
> Subject: Re: [Pw_forum] how to set nr1b, nr2b, nr3b for cp.x when<br>
> using ultrasoft pseudopotential<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:F09F6E59-2AF7-48BB-A81D-85D5DA8B8A6D@democritos.it">F09F6E59-2AF7-48BB-A81D-85D5DA8B8A6D@democritos.it</a>><br>
> Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed<br>
><br>
><br>
> On Nov 18, 2009, at 6:17 , vega lew wrote:<br>
><br>
> > I have a question about the option "nr1b, nr2b, nr3b" in &SYSTEM<br>
> > namelist.<br>
> > Could you please tell me something more about it?<br>
><br>
> <a href="http://www.quantum-espresso.org/user_guide/node30.html" target="_blank">http://www.quantum-espresso.org/user_guide/node30.html</a><br>
> ><br>
><br>
><br>
> P.<br>
> ---<br>
> Paolo Giannozzi, Dept of Physics, University of Udine<br>
> via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
><br>
><br>
><br>
><br>
> ------------------------------<br>
><br>
> Message: 2<br>
> Date: Wed, 18 Nov 2009 08:01:25 +0100<br>
> From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
> Subject: Re: [Pw_forum] Virtual crystal approximation for vacancy<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:E9611A54-AE82-4A19-BA27-5F30598BDCF4@democritos.it">E9611A54-AE82-4A19-BA27-5F30598BDCF4@democritos.it</a>><br>
> Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed<br>
><br>
><br>
> On Nov 18, 2009, at 5:48 , yuning wu wrote:<br>
><br>
> > I am considering to use virtual crystal approximation to study a<br>
> > system<br>
> > with vacancy doped<br>
><br>
> not a good idea IMHO - P.<br>
> ---<br>
> Paolo Giannozzi, Dept of Physics, University of Udine<br>
> via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
><br>
><br>
><br>
><br>
> ------------------------------<br>
><br>
> Message: 3<br>
> Date: Wed, 18 Nov 2009 08:03:17 +0100<br>
> From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
> Subject: Re: [Pw_forum] Cannot run parallel jobs with openmpi<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:EFA84267-2893-4497-B485-88917A91913F@democritos.it">EFA84267-2893-4497-B485-88917A91913F@democritos.it</a>><br>
> Content-Type: text/plain; charset=US-ASCII; format=flowed<br>
><br>
><br>
> On Nov 18, 2009, at 3:24 , Jiaye Li wrote:<br>
><br>
> > I am wondering if openmpi is compatible with pwscf?<br>
><br>
> PWscf is compatible with all MPI implementations (as<br>
> long as they work)<br>
><br>
> P.<br>
> ---<br>
> Paolo Giannozzi, Dept of Physics, University of Udine<br>
> via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
><br>
><br>
><br>
><br>
> ------------------------------<br>
><br>
> Message: 4<br>
> Date: Wed, 18 Nov 2009 08:54:25 +0100<br>
> From: Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br>
> Subject: Re: [Pw_forum] lowdin charge<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:4B03A831.6090508@sissa.it">4B03A831.6090508@sissa.it</a>><br>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
><br>
><br>
><br>
> yaldaa kh wrote:<br>
> > dear all<br>
> > I performed pdos calculation(scf ,nscf pdos) for Cu slab ,but in lowdin<br>
> > charge, the Cu-p had some charge while p orbitals in Cu atom<br>
> > are unoccupied. if this result is wrong?<br>
><br>
> Not necessarily. It depends on how much is "some charge". You are right<br>
> when you say that<br>
> in the Cu atom p orbitals are unoccupied (strictly), but in a solid the<br>
> situation is<br>
> different. Also empty orbitals may be involved in the binding, for instance<br>
> when some<br>
> charge transfer takes place (remember that in Cu the 3d shell is full and<br>
> there is place<br>
> for only 1e- in the 4s).<br>
> Because of this, pseudopotentials usually include among the projectors (or<br>
> in the local<br>
> channel) electronic states which can be empty in the atom, but not too much<br>
> higher in<br>
> energy wrt the occupied ones (e.g., in Cu, which is [Ar] 3d10 4s1, also 4p<br>
> are included<br>
> since they are only 3-4 eV higher than 4s).<br>
> So, if you have the 4p channel in your PP, you will get also the 4p<br>
> projection file from<br>
> projwfc.x, but these states should be restricted to a high energy region.<br>
> Have you checked<br>
> how much 4p charge (if any) is found BELOW the Fermi energy?<br>
><br>
><br>
> GS<br>
><br>
> > thanks a lot<br>
> > yaldaa Kh.<br>
> > chem. student<br>
> > Azad university Iran<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://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
> --<br>
><br>
><br>
> o ------------------------------------------------ o<br>
> | Gabriele Sclauzero, PhD Student |<br>
> | c/o: SISSA & CNR-INFM Democritos, |<br>
> | via Beirut 2-4, 34014 Trieste (Italy) |<br>
> | email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>
> | phone: +39 040 3787 511 |<br>
> | skype: gurlonotturno |<br>
> o ------------------------------------------------ o<br>
><br>
><br>
> ------------------------------<br>
><br>
> Message: 5<br>
> Date: Wed, 18 Nov 2009 09:01:17 +0100<br>
> From: patriot pershing <<a href="mailto:science35@gmail.com">science35@gmail.com</a>><br>
> Subject: Re: [Pw_forum] confirm<br>
> 63d7beb150c220f0275a453fc134e323bbbcd213<br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> Message-ID:<br>
> <<a href="mailto:9fdec6370911180001w668d0a1id8b9bf9e87ce121c@mail.gmail.com">9fdec6370911180001w668d0a1id8b9bf9e87ce121c@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="iso-8859-1"<br>
><br>
> dear please<br>
> i'm a new user of quantum espresso soft and i would run this soft under<br>
> windows environemment using cygwin but i haven't arrived to do this, for<br>
> this reason i would ask if any one can help me by giving me the detailed<br>
> procedure ot install and run quantum espresso under cygwin<br>
> thanks<br>
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> ------------------------------<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
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><br>
> End of Pw_forum Digest, Vol 29, Issue 47<br>
> ****************************************<br>
><br>
<br>
<br>
<br>
--<br>
Sincerely yours<br>
<br>
Jiaye Li<br>
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------------------------------<br>
<br>
Message: 4<br>
Date: Wed, 18 Nov 2009 12:04:51 +0100<br>
From: Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br>
Subject: Re: [Pw_forum] Cannot run parallel jobs with openmpi<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:4B03D4D3.2070506@sissa.it">4B03D4D3.2070506@sissa.it</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
Jiaye Li wrote:<br>
> The problem has been fixed. PWscf should be installed after the<br>
> compilation of mpi binary. Thanks.<br>
<br>
Isn't it the same with VASP?<br>
<br>
GS<br>
<br>
><br>
><br>
><br>
> --<br>
> Sincerely yours<br>
><br>
> Jiaye Li<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://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
<br>
<br>
o ------------------------------------------------ o<br>
| Gabriele Sclauzero, PhD Student |<br>
| c/o: SISSA & CNR-INFM Democritos, |<br>
| via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>
| phone: +39 040 3787 511 |<br>
| skype: gurlonotturno |<br>
o ------------------------------------------------ o<br>
<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Wed, 18 Nov 2009 12:27:19 +0100<br>
From: "Lorenzo Paulatto" <<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>><br>
Subject: Re: [Pw_forum] Cannot run parallel jobs with openmpi<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <op.u3k8rtdda8x26q@paulax><br>
Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes<br>
<br>
Replying to message "Re: [Pw_forum] Cannot run parallel jobs with openmpi"<br>
from Gabriele Sclauzero (18/11/09):<br>
>> The problem has been fixed. PWscf should be installed after the<br>
>> compilation of mpi binary. Thanks.<br>
><br>
> Isn't it the same with VASP?<br>
<br>
It would be quite astonishing if you could run mpi software *without* the<br>
mpi libraries. The next step would be to try without a computer ;-).<br>
<br>
cheers<br>
<br>
<br>
--<br>
Lorenzo Paulatto<br>
SISSA & DEMOCRITOS (Trieste)<br>
phone: +39 040 3787 511<br>
skype: paulatz<br>
www: <a href="http://people.sissa.it/~paulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
<br>
*** save italian brains ***<br>
<a href="http://saveitalianbrains.wordpress.com/" target="_blank">http://saveitalianbrains.wordpress.com/</a><br>
<br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Wed, 18 Nov 2009 03:40:40 -0800 (PST)<br>
From: ali kazempour <<a href="mailto:kazempoor2000@yahoo.com">kazempoor2000@yahoo.com</a>><br>
Subject: [Pw_forum] ee potential<br>
To: pw <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:79307.36495.qm@web112512.mail.gq1.yahoo.com">79307.36495.qm@web112512.mail.gq1.yahoo.com</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Dear All<br>
I used EE correction for charged supercell and after that three output was generated that I don't know what are they?Could anyone tell me what are they?<br>
vloc1.dat<br>
vloc2.dat<br>
vcorrz.dat<br>
<br>
<br>
thanks a lot<br>
<br>
Ali Kazempour<br>
<br>
<br>
<br>
<br>
<br>
Fritz-Haber-Institut fax : ++49-30-8413 4701<br>
der Max-Planck-Gesellschaft<br>
Faradayweg 4-6 e-mail: <a href="mailto:kazempou@fhi-berlin.mpg.de">kazempou@fhi-berlin.mpg.de</a><br>
D-14 195 Berlin-Dahlem / German<br>
<br>
<br>
<br>
<br>
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****************************************<br>
</blockquote></div><br><br clear="all"><br>-- <br>Sincerely yours<br><br>Jiaye Li<br><br>
</div>