<div dir="ltr">Dear
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">Giovanni Cantele</span>
<div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br></span></div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">Thank you </span></div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br></span></div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br></span></div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">with regards</span></div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br></span></div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">Hanuma Kumar</span></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, May 16, 2018 at 3:30 PM, <span dir="ltr"><<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank">users-request@lists.quantum-espresso.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Which celldm(i) to choose for DOS (Sudip Kumar Mondal)<br>
2. Reg: need of Antimony (Sb) Ultrasoft Pseudopotentials<br>
(Hanuma Kumar)<br>
3. Re: Which celldm(i) to choose for DOS (Giovanni Cantele)<br>
4. Re: Reg: need of Antimony (Sb) Ultrasoft Pseudopotentials<br>
(Giovanni Cantele)<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
<br>
Message: 1<br>
Date: Wed, 16 May 2018 12:55:07 +0530<br>
From: Sudip Kumar Mondal <<a href="mailto:sudipkm1990@gmail.com">sudipkm1990@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
Subject: [QE-users] Which celldm(i) to choose for DOS<br>
Message-ID:<br>
<CA+=N5Lvrgb4GyT=<wbr>5vJe9fzYRUAtwxN4MMG=<a href="mailto:VuCXC7jKUKxUJ8A@mail.gmail.com">VuCXC7jKUK<wbr>xUJ8A@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi all ,<br>
<br>
I'm currently using QE 5.4.0. & I have a general question regarding the<br>
calculation of density of states (LDOS & PDOS).<br>
<br>
Before estimating any physical observable we optimize (relax/vc-relax or<br>
sometimes both) the structure in hand to obtain accurate lattice<br>
parameter(s) corresponding to zero kBar pressure. Optimizations w.r.t. all<br>
other parameters (k-point grid , ecutwfc , ecutrho etc.) are also<br>
performed.<br>
However for a single scf run with the lattice parameter(s) corresponding to<br>
zero pressure as obtained from relax/vc-relax , yields some different<br>
pressure other than zero kBar. In my case then I ran a series of single<br>
scf calculations for converging to zero pressure by varying the lattice<br>
parameter. The scf convergence to zero pressure was successful. But the<br>
lattice parameter turned out be smaller than its zero pressure equivalent<br>
obtained from relaxation by ~ 0.9 bohr.<br>
<br>
Now, my question is whether I should proceed to calculate DOS with the<br>
value of the lattice parameter(s) corresponding to zero pressure obtained<br>
from relaxation or with the same obtained from the series of single scfs?<br>
<br>
<br>
Regards.<br>
-- <br>
Sudip Kumar Mondal<br>
DST INSPIRE Fellow<br>
High Pressure & Temperature Laboratory<br>
Dept. Of Physics/Geological Sc.<br>
Jadavpur University.<br>
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Message: 2<br>
Date: Wed, 16 May 2018 13:24:33 +0530<br>
From: Hanuma Kumar <<a href="mailto:hanumak24@gmail.com">hanumak24@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
Subject: [QE-users] Reg: need of Antimony (Sb) Ultrasoft<br>
Pseudopotentials<br>
Message-ID:<br>
<CA+<wbr>M8iEdCDiNp4U0cqYfjUr4BQv91M7Dk<wbr>izqap-3r8emeQ8pS=<a href="mailto:Q@mail.gmail.com">Q@mail.gmail.<wbr>com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Quantum Espresso users,<br>
<br>
I have calculated band structure of Sb (Antimony) based intermetallics, and<br>
I have calculated band structure of the alloys using NORMCONS<br>
Pseudopotentials. The density of states and band structure is matches with<br>
the reported results, but their magnetic moments are not matching. In order<br>
to get good results, I am interested to do with Ultrasoft pseudopotentials.<br>
These type of pseudopotentials is not available for Sb (Antimonty, Atomic<br>
number 51) and I don't know how to generate pseudopotentials. If possible,<br>
can anyone please send me the USPP files for Sb.<br>
<br>
<br>
Thanks and regards<br>
<br>
Hanuma.<br>
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Message: 3<br>
Date: Wed, 16 May 2018 10:05:55 +0200<br>
From: Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: Re: [QE-users] Which celldm(i) to choose for DOS<br>
Message-ID: <<a href="mailto:3896547B-F251-45F2-80C5-1385F53AB512@spin.cnr.it">3896547B-F251-45F2-80C5-<wbr>1385F53AB512@spin.cnr.it</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Sudip,<br>
<br>
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,<br>
and you obtain a different pressure, aren?t you?<br>
<br>
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).<br>
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<br>
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<br>
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 <br>
the case the differences you experience in the lattice parameter should be negligible or small.<br>
<br>
Giovanni<br>
<br>
PS by the way, after writing this message I?ve find the FAQ addressing just you issue!<br>
<a href="http://www.quantum-espresso.org/resources/faq/self-consistency#6.11" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/resources/faq/self-<wbr>consistency#6.11</a><br>
<br>
> On 16 May 2018, at 09:25, Sudip Kumar Mondal <<a href="mailto:sudipkm1990@gmail.com">sudipkm1990@gmail.com</a>> wrote:<br>
> <br>
> Hi all ,<br>
> <br>
> I'm currently using QE 5.4.0. & I have a general question regarding the calculation of density of states (LDOS & PDOS).<br>
> <br>
> 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.<br>
> 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.<br>
> <br>
> 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?<br>
> <br>
> <br>
> Regards.<br>
> -- <br>
> Sudip Kumar Mondal<br>
> DST INSPIRE Fellow<br>
> High Pressure & Temperature Laboratory<br>
> Dept. Of Physics/Geological Sc.<br>
> Jadavpur University.<br>
> ______________________________<wbr>_________________<br>
> users mailing list<br>
> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a><br>
<br>
-- <br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>
Phone: +39 081 676910<br>
Skype contact: giocan74<br>
<br>
ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" rel="noreferrer" target="_blank">http://www.researcherid.com/<wbr>rid/A-1951-2009</a><br>
Web page: <a href="http://people.fisica.unina.it/~cantele" rel="noreferrer" target="_blank">http://people.fisica.unina.it/<wbr>~cantele</a><br>
<br>
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<br>
Message: 4<br>
Date: Wed, 16 May 2018 10:10:00 +0200<br>
From: Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: Re: [QE-users] Reg: need of Antimony (Sb) Ultrasoft<br>
Pseudopotentials<br>
Message-ID: <<a href="mailto:16D1D85A-8C89-4813-B455-084FB77F3DA5@spin.cnr.it">16D1D85A-8C89-4813-B455-<wbr>084FB77F3DA5@spin.cnr.it</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Actually, US pseudo potential for Sb is downloadable at the Pseudopotentials page of Quantum-espresso<br>
<a href="http://www.quantum-espresso.org/pseudopotentials/ps-library/sb" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/pseudopotentials/ps-<wbr>library/sb</a> <<a href="http://www.quantum-espresso.org/pseudopotentials/ps-library/sb" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/pseudopotentials/ps-<wbr>library/sb</a>><br>
<br>
The files you find are built using pslibrary:<br>
<a href="https://dalcorso.github.io/pslibrary/" rel="noreferrer" target="_blank">https://dalcorso.github.io/<wbr>pslibrary/</a> <<a href="https://dalcorso.github.io/pslibrary/" rel="noreferrer" target="_blank">https://dalcorso.github.io/<wbr>pslibrary/</a>><br>
<br>
<br>
> On 16 May 2018, at 09:54, Hanuma Kumar <<a href="mailto:hanumak24@gmail.com">hanumak24@gmail.com</a>> wrote:<br>
> <br>
> Dear Quantum Espresso users,<br>
> <br>
> 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.<br>
> <br>
> <br>
> Thanks and regards<br>
> <br>
> Hanuma.<br>
> ______________________________<wbr>_________________<br>
> users mailing list<br>
> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a><br>
<br>
-- <br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>
Phone: +39 081 676910<br>
Skype contact: giocan74<br>
<br>
ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" rel="noreferrer" target="_blank">http://www.researcherid.com/<wbr>rid/A-1951-2009</a><br>
Web page: <a href="http://people.fisica.unina.it/~cantele" rel="noreferrer" target="_blank">http://people.fisica.unina.it/<wbr>~cantele</a><br>
<br>
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