<div dir="ltr"><div>Dear Paolo & Christoph,</div><div><br></div><div>Thank you very much for your reply to my question under the title "problems in graphene simulation" on date 28/09/19.</div><div><br></div><div>I need more clarification to incorporate in my manuscript.</div><div><br></div><div>My question and doubt were exactly.</div><div><br></div><div>1- why the gap provided by the calculations of the density of states is not matching with the gap calculated by the calculation of band-gap.</div><div><br></div><div>2- Why I am not getting the contribution of 2 S of carbon orbitals when I extract the PDOS. I am getting the file showing the contribution of 1S and 2P of carbon and 1 S contribution of hydrogen atoms only.</div><div><br></div><div>waiting for your response eagerly.<br></div><div><br></div><div><br></div><div>with regards</div><div><br></div><div>Haider Abbas<br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Sep 28, 2019 at 3:31 PM <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: problems in graphene simulation (Christoph Wolf)<br>
2. Re: problems in graphene simulation (Paolo Giannozzi)<br>
3. Re: What Is Estimated SCF Accuracy (Ben Comer)<br>
4. What might be the best way to calculate equation of state of<br>
crystal unitcell in current QE? (Yeon, Jejoon)<br>
5. Re: What might be the best way to calculate equation of state<br>
of crystal unitcell in current QE? (Will DeBenedetti)<br>
6. Parallelism PH.x calculation with fildvscf option (Fabio Costa)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 27 Sep 2019 20:10:29 +0900<br>
From: Christoph Wolf <wolf.christoph@qns.science><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] problems in graphene simulation<br>
Message-ID:<br>
<<a href="mailto:CAMC_G_63eofnxQdsUdapEdfaTPqO_nNDjv000eomvcwiWaqQuw@mail.gmail.com" target="_blank">CAMC_G_63eofnxQdsUdapEdfaTPqO_nNDjv000eomvcwiWaqQuw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Getting the correct band gap from DFT is usually a coincidence due to the<br>
approximations made in exchange and correlation potential.<br>
<br>
You can try GW calculations on top of the DFT ground state, in QE you can<br>
use YAMBO. In addition to the above you also have to consider if your<br>
experimental value is a single particle excitation or a two particle<br>
(electron hole excitation). In the latter case you might need to solve the<br>
BSE.<br>
<br>
Hth<br>
Chris<br>
<br>
On Fri, Sep 27, 2019, 7:01 PM <<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank">users-request@lists.quantum-espresso.org</a>><br>
wrote:<br>
<br>
> Send users mailing list submissions to<br>
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> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> or, via email, send a message with subject or body 'help' to<br>
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><br>
><br>
> Today's Topics:<br>
><br>
> 1. What Is Estimated SCF Accuracy (Ben Comer)<br>
> 2. Re: What Is Estimated SCF Accuracy (Paolo Giannozzi)<br>
> 3. Re: What Is Estimated SCF Accuracy (Ben Comer)<br>
> 4. VC-relax in polar materials (Eric Glen Suter)<br>
> 5. Convergence of Ecutwfc and Ecutrho for Doublet Occupation<br>
> Scheme (Brendan Smith)<br>
> 6. Re: What Is Estimated SCF Accuracy (Ben Comer)<br>
> 7. Re: What Is Estimated SCF Accuracy (Paolo Giannozzi)<br>
> 8. problems in graphene simulation (Haider Abbas)<br>
><br>
><br>
> ----------------------------------------------------------------------<br>
><br>
> Message: 1<br>
> Date: Thu, 26 Sep 2019 14:51:42 +0000<br>
> From: Ben Comer <<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a>><br>
> To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: [QE-users] What Is Estimated SCF Accuracy<br>
> Message-ID: <<a href="mailto:7746af3e-46b8-bfcb-734c-66a97822c65f@gatech.edu" target="_blank">7746af3e-46b8-bfcb-734c-66a97822c65f@gatech.edu</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Hello,<br>
><br>
> I'm trying to understand what exactly estimated SCF accuracy is. Does<br>
> anyone know where I can find a formal definition of what it is and how<br>
> it is being calculated? The structure of the output file implies that it<br>
> is related to the Harris-Foulkes and the total energy, but it is clearly<br>
> not the trivial difference between these two quantities.<br>
><br>
> Thanks in advance,<br>
> Ben Comer<br>
> Georgia Tech<br>
><br>
><br>
> ------------------------------<br>
><br>
> Message: 2<br>
> Date: Thu, 26 Sep 2019 16:57:46 +0200<br>
> From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
> To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: Re: [QE-users] What Is Estimated SCF Accuracy<br>
> Message-ID:<br>
> <CAPMgbCurAsE9CU_XF7h5jE38p=<br>
> <a href="mailto:u1g8aMJTT51-_7SCyorG4kww@mail.gmail.com" target="_blank">u1g8aMJTT51-_7SCyorG4kww@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502<br>
> (2009)<br>
><br>
> Paolo<br>
><br>
> On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a>> wrote:<br>
><br>
> > Hello,<br>
> ><br>
> > I'm trying to understand what exactly estimated SCF accuracy is. Does<br>
> > anyone know where I can find a formal definition of what it is and how<br>
> > it is being calculated? The structure of the output file implies that it<br>
> > is related to the Harris-Foulkes and the total energy, but it is clearly<br>
> > not the trivial difference between these two quantities.<br>
> ><br>
> > Thanks in advance,<br>
> > Ben Comer<br>
> > Georgia Tech<br>
> ><br>
> > _______________________________________________<br>
> > Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><br>
> )<br>
> > users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> > <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> ><br>
><br>
><br>
> --<br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
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> ><br>
><br>
> ------------------------------<br>
><br>
> Message: 3<br>
> Date: Thu, 26 Sep 2019 15:22:44 +0000<br>
> From: Ben Comer <<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a>><br>
> To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: Re: [QE-users] What Is Estimated SCF Accuracy<br>
> Message-ID: <<a href="mailto:ef6ec918-7a31-bda6-54d2-fb77941b3986@gatech.edu" target="_blank">ef6ec918-7a31-bda6-54d2-fb77941b3986@gatech.edu</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Thanks this answered my question, the responses are much appreciated!<br>
><br>
> On 9/26/19 10:58 AM, Stefano de Gironcoli wrote:<br>
> > In the simplest case it is the electrostatic self energy of the<br>
> > difference between rho_in and rho_out and as such it is an estimate of<br>
> > the energy error. in more complex cases (magnetic systems, lda+u, ...)<br>
> > it is modified in the same spirit.<br>
> ><br>
> > stefano<br>
> ><br>
> > On 26/09/19 16:51, Ben Comer wrote:<br>
> >> Hello,<br>
> >><br>
> >> I'm trying to understand what exactly estimated SCF accuracy is. Does<br>
> >> anyone know where I can find a formal definition of what it is and how<br>
> >> it is being calculated? The structure of the output file implies that it<br>
> >> is related to the Harris-Foulkes and the total energy, but it is clearly<br>
> >> not the trivial difference between these two quantities.<br>
> >><br>
> >> Thanks in advance,<br>
> >> Ben Comer<br>
> >> Georgia Tech<br>
> >><br>
> >> _______________________________________________<br>
> >> Quantum ESPRESSO is supported by MaX<br>
> >> (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> >> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> >> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
> ------------------------------<br>
><br>
> Message: 4<br>
> Date: Thu, 26 Sep 2019 16:02:08 +0000<br>
> From: Eric Glen Suter <<a href="mailto:esuter@uga.edu" target="_blank">esuter@uga.edu</a>><br>
> To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: [QE-users] VC-relax in polar materials<br>
> Message-ID:<br>
> <<br>
> <a href="mailto:SN4PR0201MB34227CBF8D88B6F581A9C4DBD3860@SN4PR0201MB3422.namprd02.prod.outlook.com" target="_blank">SN4PR0201MB34227CBF8D88B6F581A9C4DBD3860@SN4PR0201MB3422.namprd02.prod.outlook.com</a><br>
> ><br>
><br>
> Content-Type: text/plain; charset="iso-8859-1"<br>
><br>
> Hello all,<br>
><br>
> I'm attempting to apply DFT calculations to a ferroelectric phase of a<br>
> material. Are there special considerations to pay attention to when doing<br>
> structural calculations on system like this? For instance, do we expect<br>
> that a standard vc-relax will find a ferroelectric state of the material?<br>
><br>
> I've seen some discussion on the use of the Berry phase options to<br>
> calculate the polarization of the material, but is that necessary to<br>
> include in order to get a satisfactory structure?<br>
><br>
> Thanks in advance for any insights you can offer.<br>
><br>
> Best regards,<br>
><br>
> Eric Suter<br>
><br>
> ----------------------------<br>
><br>
> PhD Candidate, Dept. of Physics and Astronomy<br>
><br>
> Center for Simulational Physics<br>
><br>
> University of Georgia<br>
><br>
> ----------------------------<br>
><br>
> email: <a href="mailto:esuter@uga.edu" target="_blank">esuter@uga.edu</a><br>
><br>
> phone: 912-856-3071<br>
> -------------- next part --------------<br>
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> ><br>
><br>
> ------------------------------<br>
><br>
> Message: 5<br>
> Date: Thu, 26 Sep 2019 13:33:34 -0400<br>
> From: Brendan Smith <<a href="mailto:bsmith24@buffalo.edu" target="_blank">bsmith24@buffalo.edu</a>><br>
> To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> Subject: [QE-users] Convergence of Ecutwfc and Ecutrho for Doublet<br>
> Occupation Scheme<br>
> Message-ID:<br>
> <CAOnTLZTsqhvhNncFqxxHg0_YT=<br>
> <a href="mailto:6eVBza9vH4wJ8rg4uLjXYmig@mail.gmail.com" target="_blank">6eVBza9vH4wJ8rg4uLjXYmig@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Hi QE Experts,<br>
><br>
> I have a system whose ground state is a doublet ( 1 spin up electron, in<br>
> this case ). I am using ultrasoft PPs. The system is a 3x3x3 super cell of<br>
> diamond with a single NV center.<br>
><br>
> My strategy for converging Ecutwfc and Ecutrho follows the prescription<br>
> laid out by Stephano in previous exchanges on the forum. It involves two<br>
> steps:<br>
><br>
> 1) Using the default Ecutrho = 4*Ecutwfc, I converge the total force of my<br>
> cell w.r.t Ecutwfc.<br>
><br>
> 2) Then, using the converged value of Ecutho, I scale back Ecutwfc to see<br>
> how low I can get it without coming out of my tolerance window, which is<br>
> 1mRy in the total force computed using the converged parameters.<br>
><br>
> When I make my unit cell charged (therefore a triplet ground state [2 spin<br>
> up electrons] ) - I get a great convergence.<br>
><br>
> However, when doing step1 using my charge neutral (doublet) ground state, I<br>
> obtain the following for step 1 in the convergence procedure:<br>
><br>
> 20.0000 0.238517<br>
> 30.0000 0.273459<br>
> 40.0000 0.272399<br>
> 50.0000 0.270205<br>
> 60.0000 0.269809<br>
> 70.0000 0.269807<br>
> 80.0000 0.274589<br>
> 90.0000 0.274698<br>
> 100.0000 0.270163<br>
> 110.0000 0.270168<br>
> 120.0000 0.270176<br>
> 130.0000 0.270245<br>
> 140.0000 0.274755<br>
> 150.0000 0.270246<br>
><br>
> The left column is Ecut (Ry), the right column is Total Force (Ry/Bohr).<br>
> One can notice "spikes", for example, at Ecut = 140, and E cut = 80-90 Ry.<br>
><br>
> Can such a thing happen for a particular difficult occupation scheme? I<br>
> suspect that I am oscillating between two solutions, and that using Ecut 50<br>
> (therefore Ecutrho = 200 Ry) works here. Then, using Ecutrho = 200, I can<br>
> most likely get the Ecutwfc back to ~ 35 or so.<br>
><br>
> Thank you for your time,<br>
> Best,<br>
> Brendan A. Smith<br>
><br>
> 4th year graduate student studying computational chemistry at the State<br>
> University of New York at Buffalo<br>
> -------------- next part --------------<br>
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> ><br>
><br>
> ------------------------------<br>
><br>
> Message: 6<br>
> Date: Thu, 26 Sep 2019 19:43:57 +0000<br>
> From: Ben Comer <<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a>><br>
> To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: Re: [QE-users] What Is Estimated SCF Accuracy<br>
> Message-ID: <<a href="mailto:83376ab5-076f-7abe-ad6c-269d40a530d8@gatech.edu" target="_blank">83376ab5-076f-7abe-ad6c-269d40a530d8@gatech.edu</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Just a quick follow up, the text seems to imply that A7 is used rather<br>
> than A6. do you know where this is defined in the source code?<br>
><br>
> On 9/26/19 10:57 AM, Paolo Giannozzi wrote:<br>
> If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502<br>
> (2009)<br>
><br>
> Paolo<br>
><br>
> On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a><mailto:<br>
> <a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a>>> wrote:<br>
> Hello,<br>
><br>
> I'm trying to understand what exactly estimated SCF accuracy is. Does<br>
> anyone know where I can find a formal definition of what it is and how<br>
> it is being calculated? The structure of the output file implies that it<br>
> is related to the Harris-Foulkes and the total energy, but it is clearly<br>
> not the trivial difference between these two quantities.<br>
><br>
> Thanks in advance,<br>
> Ben Comer<br>
> Georgia Tech<br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><<br>
> <a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">http://www.max-centre.eu/quantum-espresso</a>>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<br>
> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
><br>
> --<br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
><br>
><br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><<br>
> <a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">http://www.max-centre.eu/quantum-espresso</a>>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<br>
> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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> ><br>
><br>
> ------------------------------<br>
><br>
> Message: 7<br>
> Date: Thu, 26 Sep 2019 21:57:25 +0200<br>
> From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
> To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: Re: [QE-users] What Is Estimated SCF Accuracy<br>
> Message-ID:<br>
> <CAPMgbCssnkbb=<br>
> <a href="mailto:vaGOR55DkuGkouV8wg6wYt8u2Vmrw_nCtznoA@mail.gmail.com" target="_blank">vaGOR55DkuGkouV8wg6wYt8u2Vmrw_nCtznoA@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> On Thu, Sep 26, 2019 at 9:44 PM Ben Comer <<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a>> wrote:<br>
><br>
> > Just a quick follow up, the text seems to imply that A7 is used rather<br>
> > than A6. do you know where this is defined in the source code?<br>
> ><br>
> Variable dr2 in PW/src/mix_tho.f90, routine rho_ddot in PW/src/scf_mix.f90<br>
><br>
> Paolo<br>
><br>
> > On 9/26/19 10:57 AM, Paolo Giannozzi wrote:<br>
> ><br>
> > If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502<br>
> > (2009)<br>
> ><br>
> > Paolo<br>
> ><br>
> > On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a>> wrote:<br>
> ><br>
> >> Hello,<br>
> >><br>
> >> I'm trying to understand what exactly estimated SCF accuracy is. Does<br>
> >> anyone know where I can find a formal definition of what it is and how<br>
> >> it is being calculated? The structure of the output file implies that it<br>
> >> is related to the Harris-Foulkes and the total energy, but it is clearly<br>
> >> not the trivial difference between these two quantities.<br>
> >><br>
> >> Thanks in advance,<br>
> >> Ben Comer<br>
> >> Georgia Tech<br>
> >><br>
> >> _______________________________________________<br>
> >> Quantum ESPRESSO is supported by MaX (<br>
> <a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> >> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> >> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> >><br>
> ><br>
> ><br>
> > --<br>
> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> > Phone +39-0432-558216, fax +39-0432-558222<br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><br>
> )<br>
> > users mailing list users@lists.quantum-espresso.orghttps://<br>
> <a href="http://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> ><br>
> > _______________________________________________<br>
> > Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><br>
> )<br>
> > users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> > <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
><br>
><br>
> --<br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
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> ><br>
><br>
> ------------------------------<br>
><br>
> Message: 8<br>
> Date: Fri, 27 Sep 2019 13:32:39 +0530<br>
> From: Haider Abbas <<a href="mailto:haiderabbasphy@gmail.com" target="_blank">haiderabbasphy@gmail.com</a>><br>
> To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> Subject: [QE-users] problems in graphene simulation<br>
> Message-ID:<br>
> <CAO+nntgthf6D0wOp2fPjg=wpfrndxK9=<br>
> <a href="mailto:YrojmGeZFdc47UkjJw@mail.gmail.com" target="_blank">YrojmGeZFdc47UkjJw@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Dear all,<br>
><br>
> I am trying to simulate a modified structure of graphene. I have<br>
> successfully obtained the desired results for band-structure and the<br>
> bandgap match closely with the experimental value (2.7 eV). But I have some<br>
> problems.<br>
><br>
> 1- when I calculate the density of states with the combination of different<br>
> k point, results are approximately the same, attached is the file.<br>
> But the main problem is that the gap does not match with the bandgap,<br>
> The density of states plot gives a gap of approx. 2 eV.<br>
><br>
> 2- When I extract the PDOS, I have the contribution of 1S and 2P of carbon<br>
> atoms and 1 S contribution of hydrogen atoms only.<br>
> 2 S contribution of carbon is missing.<br>
><br>
> with regards<br>
><br>
> Haider Abbas<br>
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> Subject: Digest Footer<br>
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> users mailing list<br>
> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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> **************************************<br>
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<br>
Message: 2<br>
Date: Fri, 27 Sep 2019 13:23:25 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] problems in graphene simulation<br>
Message-ID:<br>
<CAPMgbCvLegoXdQCFBcV_mrDy73P0Eq=<a href="mailto:KivdNPvxWhd8BE9y_iQ@mail.gmail.com" target="_blank">KivdNPvxWhd8BE9y_iQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On Fri, Sep 27, 2019 at 10:03 AM Haider Abbas <<a href="mailto:haiderabbasphy@gmail.com" target="_blank">haiderabbasphy@gmail.com</a>><br>
wrote:<br>
<br>
2- When I extract the PDOS, I have the contribution of 1S and 2P of carbon<br>
> atoms and 1 S contribution of hydrogen atoms only. 2 S contribution of<br>
> carbon is missing.<br>
><br>
<br>
The PDOS is obtained by projecting over atomic valence<br>
(pseudo-)wavefunctions that are stored in the pseudopotential file. Unless<br>
your C PP is very strange, the PP file contains 2S and 2P states, not core<br>
1S states.<br>
<br>
Paolo<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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<br>
Message: 3<br>
Date: Fri, 27 Sep 2019 19:04:22 +0000<br>
From: Ben Comer <<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a>><br>
To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] What Is Estimated SCF Accuracy<br>
Message-ID: <<a href="mailto:5c94b289-d7a4-7bd1-5970-f6ff97df7582@gatech.edu" target="_blank">5c94b289-d7a4-7bd1-5970-f6ff97df7582@gatech.edu</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
I figured the code had to be correct, and are equations A.6 and A.7 equivalent? It's not trivially obvious that they would be equal as one is an integral in real space whereas the other is an integral in reciprocal space. If they are the same it looks like A.7 might be missing the volume factor and a factor of 1/2.<br>
<br>
On 9/27/19 2:28 AM, Paolo Giannozzi wrote:<br>
The code is correct. Eq.A7 likely assumes that rho(G)=\int rho(r) exp(-iGr)dr, instead of the more usual definition rho(G)=(1/Omega) \int rho(r) exp(-iGr)dr<br>
<br>
Paolo<br>
<br>
On Thu, Sep 26, 2019 at 11:53 PM Ben Comer <<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a><mailto:<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a>>> wrote:<br>
<br>
Dr. Giannozzi,<br>
<br>
Per the conversation, I read through the rho_ddot function. In line 490 of scf_mod.f90 it appears that the volume, omega, is being multiplied rather than divided as it is in equation A.7 I'm concerned that one of the versions of these equations may be incorrect. please let me know if I am under a misapprehension.<br>
<br>
<a href="https://github.com/QEF/q-e/blob/master/PW/src/scf_mod.f90#L490" rel="noreferrer" target="_blank">https://github.com/QEF/q-e/blob/master/PW/src/scf_mod.f90#L490</a><br>
<br>
On 9/26/19 3:57 PM, Paolo Giannozzi wrote:<br>
On Thu, Sep 26, 2019 at 9:44 PM Ben Comer <<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a><mailto:<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a>>> wrote:<br>
<br>
Just a quick follow up, the text seems to imply that A7 is used rather than A6. do you know where this is defined in the source code?<br>
<br>
Variable dr2 in PW/src/mix_tho.f90, routine rho_ddot in PW/src/scf_mix.f90<br>
<br>
Paolo<br>
On 9/26/19 10:57 AM, Paolo Giannozzi wrote:<br>
If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502 (2009)<br>
<br>
Paolo<br>
<br>
On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a><mailto:<a href="mailto:bcomer3@gatech.edu" target="_blank">bcomer3@gatech.edu</a>>> wrote:<br>
Hello,<br>
<br>
I'm trying to understand what exactly estimated SCF accuracy is. Does<br>
anyone know where I can find a formal definition of what it is and how<br>
it is being calculated? The structure of the output file implies that it<br>
is related to the Harris-Foulkes and the total energy, but it is clearly<br>
not the trivial difference between these two quantities.<br>
<br>
Thanks in advance,<br>
Ben Comer<br>
Georgia Tech<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">http://www.max-centre.eu/quantum-espresso</a>>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
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<br>
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">http://www.max-centre.eu/quantum-espresso</a>>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
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<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">http://www.max-centre.eu/quantum-espresso</a>>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">http://www.max-centre.eu/quantum-espresso</a>>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
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<br>
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
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<br>
Message: 4<br>
Date: Fri, 27 Sep 2019 19:13:03 +0000<br>
From: "Yeon, Jejoon" <<a href="mailto:jyeon@udel.edu" target="_blank">jyeon@udel.edu</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] What might be the best way to calculate equation<br>
of state of crystal unitcell in current QE?<br>
Message-ID:<br>
<<a href="mailto:BN7PR10MB2531126BC6B9CA1CA2CB200ACF810@BN7PR10MB2531.namprd10.prod.outlook.com" target="_blank">BN7PR10MB2531126BC6B9CA1CA2CB200ACF810@BN7PR10MB2531.namprd10.prod.outlook.com</a>><br>
<br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hello<br>
<br>
So far, when I calculate equation of state, I used series of relax calculations.<br>
1) Download crystal structure.<br>
2) Run relax<br>
3) Run vc-relax based on result of 2)<br>
4) Get crystal coordinate (= fractional coordinate) of 3)<br>
5) Based on optimized cell info from 3), calculate cell parameters (or cell dimensions) for each volumetric expansion / compression. (ex: from 80% to 120% of volume for every 5%)<br>
6) Run series of relax calculation using 4) and 5). Use the same crystal coordinate, just changing cell parameters (or cell dimensions).<br>
<br>
Is there any other way to calculate equation of state of crystal unit cell in QE?<br>
<br>
Or, is there any automated way / option for the equation of state calculations in standalone QE or with QE + third party free softwares?<br>
<br>
Thank you<br>
<br>
<br>
<br>
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<br>
Message: 5<br>
Date: Fri, 27 Sep 2019 15:54:25 -0400<br>
From: Will DeBenedetti <<a href="mailto:wjd74@cornell.edu" target="_blank">wjd74@cornell.edu</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] What might be the best way to calculate<br>
equation of state of crystal unitcell in current QE?<br>
Message-ID:<br>
<<a href="mailto:CANG7sui2CAmVOQssd6ggkdckjPqqpaUoAJPPOk0VEzto-EjQGw@mail.gmail.com" target="_blank">CANG7sui2CAmVOQssd6ggkdckjPqqpaUoAJPPOk0VEzto-EjQGw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi Jejoon,<br>
<br>
One way to automate your convergence energies is to use the Atomic<br>
Simulation Environment (ASE) found here: <a href="https://wiki.fysik.dtu.dk/ase/" rel="noreferrer" target="_blank">https://wiki.fysik.dtu.dk/ase/</a><br>
<br>
Hope this helps,<br>
<br>
Will DeBenedetti<br>
Cornell University<br>
<br>
On Fri, Sep 27, 2019 at 3:13 PM Yeon, Jejoon <<a href="mailto:jyeon@udel.edu" target="_blank">jyeon@udel.edu</a>> wrote:<br>
<br>
> Hello<br>
><br>
> So far, when I calculate equation of state, I used series of relax<br>
> calculations.<br>
> 1) Download crystal structure.<br>
> 2) Run relax<br>
> 3) Run vc-relax based on result of 2)<br>
> 4) Get crystal coordinate (= fractional coordinate) of 3)<br>
> 5) Based on optimized cell info from 3), calculate cell parameters (or<br>
> cell dimensions) for each volumetric expansion / compression. (ex: from 80%<br>
> to 120% of volume for every 5%)<br>
> 6) Run series of relax calculation using 4) and 5). Use the same crystal<br>
> coordinate, just changing cell parameters (or cell dimensions).<br>
><br>
> Is there any other way to calculate equation of state of crystal unit cell<br>
> in QE?<br>
><br>
> Or, is there any automated way / option for the equation of state<br>
> calculations in standalone QE or with QE + third party free softwares?<br>
><br>
> Thank you<br>
><br>
><br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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<br>
Message: 6<br>
Date: Fri, 27 Sep 2019 22:12:42 +0000<br>
From: Fabio Costa <<a href="mailto:fabiocosta4@hotmail.com" target="_blank">fabiocosta4@hotmail.com</a>><br>
To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Parallelism PH.x calculation with fildvscf option<br>
Message-ID:<br>
<<a href="mailto:RO1PR80MB034566E86CA25C5984A2EF93F2810@RO1PR80MB0345.lamprd80.prod.outlook.com" target="_blank">RO1PR80MB034566E86CA25C5984A2EF93F2810@RO1PR80MB0345.lamprd80.prod.outlook.com</a>><br>
<br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear all<br>
<br>
I'm aiming to study EP coupling in some materials using the EPW program. To do so, I have to run a phonons calculation with QE, in which the potential variations have to be written to a file, which can be done via the fildvscf parameter in the phonons calculation.<br>
<br>
Aiming to sped up my calculations, I referred to the parallelism instructions presented in the PH.x user guide, and followed them exactly. Without the instruction to save these dvscf files, the calculations really speeds up. The thing is that I need these dvscf files for the EPW run, and when I turn the fildvscf option on, the phonon calculation stops with the message "saving dvscf to file images not implemented".<br>
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Is there any other parallelization scheme that would speed my calculations, and that can work while writing these dvscf files?<br>
<br>
Thank you all for any assistance<br>
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