The problem has been fixed. PWscf should be installed after the compilation of mpi binary. Thanks.<br><br><div class="gmail_quote">On Wed, Nov 18, 2009 at 4:15 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br>
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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>
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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>
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<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>
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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>
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<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>
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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>
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<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>
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<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 when you say that<br>
in the Cu atom p orbitals are unoccupied (strictly), but in a solid the situation is<br>
different. Also empty orbitals may be involved in the binding, for instance when some<br>
charge transfer takes place (remember that in Cu the 3d shell is full and there is place<br>
for only 1e- in the 4s).<br>
Because of this, pseudopotentials usually include among the projectors (or in the local<br>
channel) electronic states which can be empty in the atom, but not too much higher in<br>
energy wrt the occupied ones (e.g., in Cu, which is [Ar] 3d10 4s1, also 4p 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 projection file from<br>
projwfc.x, but these states should be restricted to a high energy region. 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>
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o ------------------------------------------------ o<br>
| Gabriele Sclauzero, PhD Student |<br>
| c/o: SISSA & CNR-INFM Democritos, |<br>
| via Beirut 2-4, 34014 Trieste (Italy) |<br>
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------------------------------<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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</blockquote></div><br><br clear="all"><br>-- <br>Sincerely yours<br><br>Jiaye Li<br><br>