Dear Giovanni Cantele Thank you
with regards Hanuma Kumar On Wed, May 16, 2018 at 3:30 PM, <[email protected]> wrote: > Send users mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > 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 <[email protected]> > To: [email protected] > Subject: [QE-users] Which celldm(i) to choose for DOS > Message-ID: > <CA+=N5Lvrgb4GyT=5vJe9fzYRUAtwxN4MMG=VuCXC7jKUK > [email protected]> > 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. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: <http://lists.quantum-espresso.org/pipermail/users/ > attachments/20180516/2fd9bdb0/attachment-0001.html> > > ------------------------------ > > Message: 2 > Date: Wed, 16 May 2018 13:24:33 +0530 > From: Hanuma Kumar <[email protected]> > To: [email protected] > Subject: [QE-users] Reg: need of Antimony (Sb) Ultrasoft > Pseudopotentials > Message-ID: > <[email protected]. > 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. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: <http://lists.quantum-espresso.org/pipermail/users/ > attachments/20180516/aee0ce85/attachment-0001.html> > > ------------------------------ > > Message: 3 > Date: Wed, 16 May 2018 10:05:55 +0200 > From: Giovanni Cantele <[email protected]> > To: Quantum Espresso users Forum <[email protected]> > Subject: Re: [QE-users] Which celldm(i) to choose for DOS > Message-ID: <[email protected]> > 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 <[email protected]> > 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 > > [email protected] > > 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: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.fisica.unina.it/~cantele > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: <http://lists.quantum-espresso.org/pipermail/users/ > attachments/20180516/9b4298e2/attachment-0001.html> > > ------------------------------ > > Message: 4 > Date: Wed, 16 May 2018 10:10:00 +0200 > From: Giovanni Cantele <[email protected]> > To: Quantum Espresso users Forum <[email protected]> > Subject: Re: [QE-users] Reg: need of Antimony (Sb) Ultrasoft > Pseudopotentials > Message-ID: <[email protected]> > 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 <[email protected]> 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 > > [email protected] > > 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: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.fisica.unina.it/~cantele > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: <http://lists.quantum-espresso.org/pipermail/users/ > attachments/20180516/acf6459d/attachment-0001.html> > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 130, Issue 15 > ************************************** >
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