[QE-users] users Digest, Vol 130, Issue 15
Hanuma Kumar
hanumak24 at gmail.com
Wed May 16 16:33:23 CEST 2018
Dear Giovanni Cantele
Thank you
with regards
Hanuma Kumar
On Wed, May 16, 2018 at 3:30 PM, <users-request at lists.quantum-espresso.org>
wrote:
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> Today's Topics:
>
> 1. Which celldm(i) to choose for DOS (Sudip Kumar Mondal)
> 2. Reg: need of Antimony (Sb) Ultrasoft Pseudopotentials
> (Hanuma Kumar)
> 3. Re: Which celldm(i) to choose for DOS (Giovanni Cantele)
> 4. Re: Reg: need of Antimony (Sb) Ultrasoft Pseudopotentials
> (Giovanni Cantele)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 16 May 2018 12:55:07 +0530
> From: Sudip Kumar Mondal <sudipkm1990 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Which celldm(i) to choose for DOS
> Message-ID:
> <CA+=N5Lvrgb4GyT=5vJe9fzYRUAtwxN4MMG=VuCXC7jKUK
> xUJ8A at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi all ,
>
> I'm currently using QE 5.4.0. & I have a general question regarding the
> calculation of density of states (LDOS & PDOS).
>
> Before estimating any physical observable we optimize (relax/vc-relax or
> sometimes both) the structure in hand to obtain accurate lattice
> parameter(s) corresponding to zero kBar pressure. Optimizations w.r.t. all
> other parameters (k-point grid , ecutwfc , ecutrho etc.) are also
> performed.
> However for a single scf run with the lattice parameter(s) corresponding to
> zero pressure as obtained from relax/vc-relax , yields some different
> pressure other than zero kBar. In my case then I ran a series of single
> scf calculations for converging to zero pressure by varying the lattice
> parameter. The scf convergence to zero pressure was successful. But the
> lattice parameter turned out be smaller than its zero pressure equivalent
> obtained from relaxation by ~ 0.9 bohr.
>
> Now, my question is whether I should proceed to calculate DOS with the
> value of the lattice parameter(s) corresponding to zero pressure obtained
> from relaxation or with the same obtained from the series of single scfs?
>
>
> Regards.
> --
> Sudip Kumar Mondal
> DST INSPIRE Fellow
> High Pressure & Temperature Laboratory
> Dept. Of Physics/Geological Sc.
> Jadavpur University.
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> ------------------------------
>
> Message: 2
> Date: Wed, 16 May 2018 13:24:33 +0530
> From: Hanuma Kumar <hanumak24 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Reg: need of Antimony (Sb) Ultrasoft
> Pseudopotentials
> Message-ID:
> <CA+M8iEdCDiNp4U0cqYfjUr4BQv91M7Dkizqap-3r8emeQ8pS=Q at mail.gmail.
> com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Quantum Espresso users,
>
> I have calculated band structure of Sb (Antimony) based intermetallics, and
> I have calculated band structure of the alloys using NORMCONS
> Pseudopotentials. The density of states and band structure is matches with
> the reported results, but their magnetic moments are not matching. In order
> to get good results, I am interested to do with Ultrasoft pseudopotentials.
> These type of pseudopotentials is not available for Sb (Antimonty, Atomic
> number 51) and I don't know how to generate pseudopotentials. If possible,
> can anyone please send me the USPP files for Sb.
>
>
> Thanks and regards
>
> Hanuma.
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> ------------------------------
>
> Message: 3
> Date: Wed, 16 May 2018 10:05:55 +0200
> From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Which celldm(i) to choose for DOS
> Message-ID: <3896547B-F251-45F2-80C5-1385F53AB512 at spin.cnr.it>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Sudip,
>
> I?m not sure I?ve fully understood your question. You are saying that,
> after a vc-relax calculation, you use the final output lattice parameter(s)
> in a single scf run,
> and you obtain a different pressure, aren?t you?
>
> As far as I remember, during vc-relax the code uses a fixed number of
> plane waves (because it cannot change the basis set during a single
> calculation).
> On the other hand, in a single scf run the number of plane waves depends
> on the lattice parameter. So, it might happen that the basis set of the scf
> run is different from
> that of the vc-relax run, because the latter is setup based on the initial
> cell, and not the last one that is unknown. So maybe you could compare the
> two basis sets, and then
> try to make for example the scf run with the vc-relax basis set, in place
> of the default one, just to check that you obtain exactly the same results.
> In any case, I think that if this is
> the case the differences you experience in the lattice parameter should be
> negligible or small.
>
> Giovanni
>
> PS by the way, after writing this message I?ve find the FAQ addressing
> just you issue!
> http://www.quantum-espresso.org/resources/faq/self-consistency#6.11
>
> > On 16 May 2018, at 09:25, Sudip Kumar Mondal <sudipkm1990 at gmail.com>
> wrote:
> >
> > Hi all ,
> >
> > I'm currently using QE 5.4.0. & I have a general question regarding the
> calculation of density of states (LDOS & PDOS).
> >
> > Before estimating any physical observable we optimize (relax/vc-relax or
> sometimes both) the structure in hand to obtain accurate lattice
> parameter(s) corresponding to zero kBar pressure. Optimizations w.r.t. all
> other parameters (k-point grid , ecutwfc , ecutrho etc.) are also
> performed.
> > However for a single scf run with the lattice parameter(s) corresponding
> to zero pressure as obtained from relax/vc-relax , yields some different
> pressure other than zero kBar. In my case then I ran a series of single
> scf calculations for converging to zero pressure by varying the lattice
> parameter. The scf convergence to zero pressure was successful. But the
> lattice parameter turned out be smaller than its zero pressure equivalent
> obtained from relaxation by ~ 0.9 bohr.
> >
> > Now, my question is whether I should proceed to calculate DOS with the
> value of the lattice parameter(s) corresponding to zero pressure obtained
> from relaxation or with the same obtained from the series of single scfs?
> >
> >
> > Regards.
> > --
> > Sudip Kumar Mondal
> > DST INSPIRE Fellow
> > High Pressure & Temperature Laboratory
> > Dept. Of Physics/Geological Sc.
> > Jadavpur University.
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
>
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> ------------------------------
>
> Message: 4
> Date: Wed, 16 May 2018 10:10:00 +0200
> From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Reg: need of Antimony (Sb) Ultrasoft
> Pseudopotentials
> Message-ID: <16D1D85A-8C89-4813-B455-084FB77F3DA5 at spin.cnr.it>
> Content-Type: text/plain; charset="us-ascii"
>
> Actually, US pseudo potential for Sb is downloadable at the
> Pseudopotentials page of Quantum-espresso
> http://www.quantum-espresso.org/pseudopotentials/ps-library/sb <
> http://www.quantum-espresso.org/pseudopotentials/ps-library/sb>
>
> The files you find are built using pslibrary:
> https://dalcorso.github.io/pslibrary/ <https://dalcorso.github.io/
> pslibrary/>
>
>
> > On 16 May 2018, at 09:54, Hanuma Kumar <hanumak24 at gmail.com> wrote:
> >
> > Dear Quantum Espresso users,
> >
> > I have calculated band structure of Sb (Antimony) based intermetallics,
> and I have calculated band structure of the alloys using NORMCONS
> Pseudopotentials. The density of states and band structure is matches with
> the reported results, but their magnetic moments are not matching. In order
> to get good results, I am interested to do with Ultrasoft pseudopotentials.
> These type of pseudopotentials is not available for Sb (Antimonty, Atomic
> number 51) and I don't know how to generate pseudopotentials. If possible,
> can anyone please send me the USPP files for Sb.
> >
> >
> > Thanks and regards
> >
> > Hanuma.
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
>
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