Hello,I would like to ask if it is possible to restart a job in Fermi changing
the mixing_beta parameter.Is the job going to restart with the new file the I
put without an error or will keep using the initial parameter ? Fatema
On Tuesday, November 17, 2015 12:00 PM, "pw_forum-requ...@pwscf.org"
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Today's Topics:
1. adding vacuum (Jaret Qi)
2. Re: adding vacuum (Pascal Boulet)
3. About the coupling of atoms with the vacancy (Pankaj Sahota)
4. Re: adding vacuum (Jaret Qi)
5. Re: adding vacuum (Nicola Marzari)
6. Re: adding vacuum (Axel Kohlmeyer)
7. Re: adding vacuum (Jaret Qi)
8. SCF convergence problem of the charged system in Continuum
Solvation (Environ) (Yang, Chi-Ta)
9. Re: About the coupling of atoms with the vacancy
(stefano de gironcoli)
10. Wannier-2.0.1:-Reg (Suresh A)
11. Re: adding vacuum (Pascal Boulet)
--
Message: 1
Date: Mon, 16 Nov 2015 15:40:14 + (UTC)
From: Jaret Qi
Subject: [Pw_forum] adding vacuum
To: PWSCF Forum
Message-ID:
<334504350.4498979.1447688414815.javamail.ya...@mail.yahoo.com>
Content-Type: text/plain; charset="utf-8"
Hello all,I am trying to minimize the interaction between my system and its
periodic images. To do so, I introduced a layer of vacuum along the z-axis by
increasing the lattice vector along the z-axis by 4A. At the same time, I fixed
it by using this parameter: cell_dofree='2Dxy',But I have noticed atoms that
are close to the vacuum move along the z-axis and vacuum is decreasing, is this
wrong or I should use different cell_dofree?note:relaxation still ongoing, not
relaxed yet.
JARET,ASU
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Message: 2
Date: Mon, 16 Nov 2015 17:26:57 +0100
From: Pascal Boulet
Subject: Re: [Pw_forum] adding vacuum
To: Jaret Qi , PWSCF Forum
Message-ID:
Content-Type: text/plain; charset="iso-8859-1"
Hello,
4 angstroms wide seems to be very small for the vacuum. As a rule of thumb you
should use at least 2.5 times the thickness of your slab. This is what we
observed in the calculations of semiconductor slabs. This has to be tested.
Pascal
Le 16 nov. 2015 ? 16:40, Jaret Qi a ?crit :
> Hello all,
> I am trying to minimize the interaction between my system and its periodic
> images. To do so, I introduced a layer of vacuum along the z-axis by
> increasing the lattice vector along the z-axis by 4A. At the same time, I
> fixed it by using this parameter: cell_dofree='2Dxy',
> But I have noticed atoms that are close to the vacuum move along the z-axis
> and vacuum is decreasing, is this wrong or I should use different cell_dofree?
> note:relaxation still ongoing, not relaxed yet.
>
>
> JARET,
> ASU
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie Niemen -
13013 Marseille
T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si
n?cessaire.
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Message: 3
Date: Mon, 16 Nov 2015 10:48:19 -0600
From: Pankaj Sahota
Subject: [Pw_forum] About the coupling of atoms with the vacancy
To: pw_forum@pwscf.org
Message-ID: <531ffbed-835d-40ad-9966-e1b47447a...@gmail.com>
Content-Type: text/plain; charset=utf-8
Hello everybody,
Can anybody explain me what the nature of coupling of an atom?s moment with the
nearby vacancy means? To decide the nature of interaction between two atoms, we
need to have the presence of charge, but in case of vacancy, how can we say
whether, the interaction is ferro or antiferromagnetic?
Thanks in advance
Pankaj
--
Message: 4
Date: Mon, 16 Nov 2015 20:17:45 + (UTC)
From: Jaret Qi
Subject: Re: [Pw_forum] adding vacuum
To: Pascal Boulet , PWSCF Forum
Message-ID:
<700700870.4640448.1447705065944.javamail.ya...@mail.yahoo.com>
Content-Type: text/plain; charset="utf-8"
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