[Pw_forum] Cannot run parallel jobs with openmpi

Wed Nov 18 12:00:01 CET 2009

The problem has been fixed. PWscf should be installed after the compilation
of mpi binary. Thanks.

On Wed, Nov 18, 2009 at 4:15 PM, <pw_forum-request at pwscf.org> wrote:

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> Today's Topics:
>
>   1. Re: how to set nr1b, nr2b,        nr3b for cp.x when using ultrasoft
>      pseudopotential (Paolo Giannozzi)
>   2. Re: Virtual crystal approximation for vacancy (Paolo Giannozzi)
>   3. Re: Cannot run parallel jobs with openmpi (Paolo Giannozzi)
>   4. Re: lowdin charge (Gabriele Sclauzero)
>   5. Re: confirm 63d7beb150c220f0275a453fc134e323bbbcd213
>      (patriot pershing)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 18 Nov 2009 08:00:21 +0100
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] how to set nr1b, nr2b,  nr3b for cp.x when
>        using ultrasoft         pseudopotential
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <F09F6E59-2AF7-48BB-A81D-85D5DA8B8A6D at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
>
>
> On Nov 18, 2009, at 6:17 , vega lew wrote:
>
> > I have a question about the option "nr1b, nr2b, nr3b" in &SYSTEM
> > namelist.
> > Could you please tell me something more about it?
>
> http://www.quantum-espresso.org/user_guide/node30.html
> >
>
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
> ------------------------------
>
> Message: 2
> Date: Wed, 18 Nov 2009 08:01:25 +0100
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] Virtual crystal approximation for vacancy
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <E9611A54-AE82-4A19-BA27-5F30598BDCF4 at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
>
>
> On Nov 18, 2009, at 5:48 , yuning wu wrote:
>
> > I am considering to use virtual crystal approximation to study a
> > system
> > with vacancy doped
>
> not a good idea IMHO - P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Wed, 18 Nov 2009 08:03:17 +0100
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] Cannot run parallel jobs with openmpi
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <EFA84267-2893-4497-B485-88917A91913F at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
>
> On Nov 18, 2009, at 3:24 , Jiaye Li wrote:
>
> > I am wondering if openmpi is compatible with pwscf?
>
> PWscf is compatible with all MPI implementations (as
> long as they work)
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
> ------------------------------
>
> Message: 4
> Date: Wed, 18 Nov 2009 08:54:25 +0100
> From: Gabriele Sclauzero <sclauzer at sissa.it>
> Subject: Re: [Pw_forum] lowdin charge
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4B03A831.6090508 at sissa.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
>
> yaldaa kh wrote:
> >  dear all
> > I performed pdos calculation(scf ,nscf pdos) for Cu slab ,but in lowdin
> > charge, the Cu-p had some charge while p orbitals in Cu atom
> > are unoccupied. if this result is wrong?
>
> Not necessarily. It depends on how much is "some charge". You are right
> when you say that
> in the Cu atom p orbitals are unoccupied (strictly), but in a solid the
> situation is
> different. Also empty orbitals may be involved in the binding, for instance
> when some
> charge transfer takes place (remember that in Cu the 3d shell is full and
> there is place
> for only 1e- in the 4s).
> Because of this, pseudopotentials usually include among the projectors (or
> in the local
> channel) electronic states which can be empty in the atom, but not too much
> higher in
> energy wrt the occupied ones (e.g., in Cu, which is [Ar] 3d10 4s1, also 4p
> are included
> since they are only 3-4 eV higher than 4s).
> So, if you have the 4p channel in your PP, you will get also the 4p
> projection file from
> projwfc.x, but these states should be restricted to a high energy region.
> Have you checked
> how much 4p charge (if any) is found BELOW the Fermi energy?
>
>
> GS
>
> > thanks a lot
> > yaldaa Kh.
> > chem. student
> > Azad university Iran
> >
> >
> > ------------------------------------------------------------------------
> >
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>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
> o ------------------------------------------------ o
>
>
> ------------------------------
>
> Message: 5
> Date: Wed, 18 Nov 2009 09:01:17 +0100
> From: patriot pershing <science35 at gmail.com>
> Subject: Re: [Pw_forum] confirm
>        63d7beb150c220f0275a453fc134e323bbbcd213
> To: pw_forum at pwscf.org
> Message-ID:
>        <9fdec6370911180001w668d0a1id8b9bf9e87ce121c at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> dear please
> i'm a new user of quantum espresso soft and i would run this soft under
> windows environemment using cygwin but i haven't arrived to do this, for
> this reason i would ask if any one can help me by giving me the detailed
> procedure ot install and run quantum espresso under cygwin
> thanks
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-- 
Sincerely yours

Jiaye Li
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