On Wed, Oct 23, 2019 at 11:51 AM Haider Abbas <[email protected]> wrote:
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. > it has been explained here no less than 1001 times: broadening 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. > because there are no 2S carbon orbitals in your pseudopotential file Paolo > waiting for your response eagerly. > > > with regards > > Haider Abbas > > > On Sat, Sep 28, 2019 at 3:31 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. Re: problems in graphene simulation (Christoph Wolf) >> 2. Re: problems in graphene simulation (Paolo Giannozzi) >> 3. Re: What Is Estimated SCF Accuracy (Ben Comer) >> 4. What might be the best way to calculate equation of state of >> crystal unitcell in current QE? (Yeon, Jejoon) >> 5. Re: What might be the best way to calculate equation of state >> of crystal unitcell in current QE? (Will DeBenedetti) >> 6. Parallelism PH.x calculation with fildvscf option (Fabio Costa) >> >> >> ---------------------------------------------------------------------- >> >> Message: 1 >> Date: Fri, 27 Sep 2019 20:10:29 +0900 >> From: Christoph Wolf <[email protected]> >> To: Quantum Espresso users Forum <[email protected]> >> Subject: Re: [QE-users] problems in graphene simulation >> Message-ID: >> < >> camc_g_63eofnxqdsudapedfatpqo_nndjv000eomvcwiwaq...@mail.gmail.com> >> Content-Type: text/plain; charset="utf-8" >> >> Getting the correct band gap from DFT is usually a coincidence due to the >> approximations made in exchange and correlation potential. >> >> You can try GW calculations on top of the DFT ground state, in QE you can >> use YAMBO. In addition to the above you also have to consider if your >> experimental value is a single particle excitation or a two particle >> (electron hole excitation). In the latter case you might need to solve the >> BSE. >> >> Hth >> Chris >> >> On Fri, Sep 27, 2019, 7:01 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. What Is Estimated SCF Accuracy (Ben Comer) >> > 2. Re: What Is Estimated SCF Accuracy (Paolo Giannozzi) >> > 3. Re: What Is Estimated SCF Accuracy (Ben Comer) >> > 4. VC-relax in polar materials (Eric Glen Suter) >> > 5. Convergence of Ecutwfc and Ecutrho for Doublet Occupation >> > Scheme (Brendan Smith) >> > 6. Re: What Is Estimated SCF Accuracy (Ben Comer) >> > 7. Re: What Is Estimated SCF Accuracy (Paolo Giannozzi) >> > 8. problems in graphene simulation (Haider Abbas) >> > >> > >> > ---------------------------------------------------------------------- >> > >> > Message: 1 >> > Date: Thu, 26 Sep 2019 14:51:42 +0000 >> > From: Ben Comer <[email protected]> >> > To: "[email protected]" >> > <[email protected]> >> > Subject: [QE-users] What Is Estimated SCF Accuracy >> > Message-ID: <[email protected]> >> > Content-Type: text/plain; charset="utf-8" >> > >> > Hello, >> > >> > I'm trying to understand what exactly estimated SCF accuracy is. Does >> > anyone know where I can find a formal definition of what it is and how >> > it is being calculated? The structure of the output file implies that it >> > is related to the Harris-Foulkes and the total energy, but it is clearly >> > not the trivial difference between these two quantities. >> > >> > Thanks in advance, >> > Ben Comer >> > Georgia Tech >> > >> > >> > ------------------------------ >> > >> > Message: 2 >> > Date: Thu, 26 Sep 2019 16:57:46 +0200 >> > From: Paolo Giannozzi <[email protected]> >> > To: Quantum ESPRESSO users Forum <[email protected]> >> > Subject: Re: [QE-users] What Is Estimated SCF Accuracy >> > Message-ID: >> > <CAPMgbCurAsE9CU_XF7h5jE38p= >> > [email protected]> >> > Content-Type: text/plain; charset="utf-8" >> > >> > If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502 >> > (2009) >> > >> > Paolo >> > >> > On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <[email protected]> wrote: >> > >> > > Hello, >> > > >> > > I'm trying to understand what exactly estimated SCF accuracy is. Does >> > > anyone know where I can find a formal definition of what it is and how >> > > it is being calculated? The structure of the output file implies that >> it >> > > is related to the Harris-Foulkes and the total energy, but it is >> clearly >> > > not the trivial difference between these two quantities. >> > > >> > > Thanks in advance, >> > > Ben Comer >> > > Georgia Tech >> > > >> > > _______________________________________________ >> > > Quantum ESPRESSO is supported by MaX ( >> www.max-centre.eu/quantum-espresso >> > ) >> > > users mailing list [email protected] >> > > https://lists.quantum-espresso.org/mailman/listinfo/users >> > > >> > >> > >> > -- >> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> > Phone +39-0432-558216, fax +39-0432-558222 >> > -------------- next part -------------- >> > An HTML attachment was scrubbed... >> > URL: < >> > >> http://lists.quantum-espresso.org/pipermail/users/attachments/20190926/981cb548/attachment-0001.html >> > > >> > >> > ------------------------------ >> > >> > Message: 3 >> > Date: Thu, 26 Sep 2019 15:22:44 +0000 >> > From: Ben Comer <[email protected]> >> > To: "[email protected]" >> > <[email protected]> >> > Subject: Re: [QE-users] What Is Estimated SCF Accuracy >> > Message-ID: <[email protected]> >> > Content-Type: text/plain; charset="utf-8" >> > >> > Thanks this answered my question, the responses are much appreciated! >> > >> > On 9/26/19 10:58 AM, Stefano de Gironcoli wrote: >> > > In the simplest case it is the electrostatic self energy of the >> > > difference between rho_in and rho_out and as such it is an estimate of >> > > the energy error. in more complex cases (magnetic systems, lda+u, ...) >> > > it is modified in the same spirit. >> > > >> > > stefano >> > > >> > > On 26/09/19 16:51, Ben Comer wrote: >> > >> Hello, >> > >> >> > >> I'm trying to understand what exactly estimated SCF accuracy is. Does >> > >> anyone know where I can find a formal definition of what it is and >> how >> > >> it is being calculated? The structure of the output file implies >> that it >> > >> is related to the Harris-Foulkes and the total energy, but it is >> clearly >> > >> not the trivial difference between these two quantities. >> > >> >> > >> Thanks in advance, >> > >> Ben Comer >> > >> Georgia Tech >> > >> >> > >> _______________________________________________ >> > >> Quantum ESPRESSO is supported by MaX >> > >> (www.max-centre.eu/quantum-espresso) >> > >> users mailing list [email protected] >> > >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> > ------------------------------ >> > >> > Message: 4 >> > Date: Thu, 26 Sep 2019 16:02:08 +0000 >> > From: Eric Glen Suter <[email protected]> >> > To: "[email protected]" >> > <[email protected]> >> > Subject: [QE-users] VC-relax in polar materials >> > Message-ID: >> > < >> > >> sn4pr0201mb34227cbf8d88b6f581a9c4dbd3...@sn4pr0201mb3422.namprd02.prod.outlook.com >> > > >> > >> > Content-Type: text/plain; charset="iso-8859-1" >> > >> > Hello all, >> > >> > I'm attempting to apply DFT calculations to a ferroelectric phase of a >> > material. Are there special considerations to pay attention to when >> doing >> > structural calculations on system like this? For instance, do we expect >> > that a standard vc-relax will find a ferroelectric state of the >> material? >> > >> > I've seen some discussion on the use of the Berry phase options to >> > calculate the polarization of the material, but is that necessary to >> > include in order to get a satisfactory structure? >> > >> > Thanks in advance for any insights you can offer. >> > >> > Best regards, >> > >> > Eric Suter >> > >> > ---------------------------- >> > >> > PhD Candidate, Dept. of Physics and Astronomy >> > >> > Center for Simulational Physics >> > >> > University of Georgia >> > >> > ---------------------------- >> > >> > email: [email protected] >> > >> > phone: 912-856-3071 >> > -------------- next part -------------- >> > An HTML attachment was scrubbed... >> > URL: < >> > >> http://lists.quantum-espresso.org/pipermail/users/attachments/20190926/91682b89/attachment-0001.html >> > > >> > >> > ------------------------------ >> > >> > Message: 5 >> > Date: Thu, 26 Sep 2019 13:33:34 -0400 >> > From: Brendan Smith <[email protected]> >> > To: [email protected] >> > Subject: [QE-users] Convergence of Ecutwfc and Ecutrho for Doublet >> > Occupation Scheme >> > Message-ID: >> > <CAOnTLZTsqhvhNncFqxxHg0_YT= >> > [email protected]> >> > Content-Type: text/plain; charset="utf-8" >> > >> > Hi QE Experts, >> > >> > I have a system whose ground state is a doublet ( 1 spin up electron, in >> > this case ). I am using ultrasoft PPs. The system is a 3x3x3 super cell >> of >> > diamond with a single NV center. >> > >> > My strategy for converging Ecutwfc and Ecutrho follows the prescription >> > laid out by Stephano in previous exchanges on the forum. It involves two >> > steps: >> > >> > 1) Using the default Ecutrho = 4*Ecutwfc, I converge the total force of >> my >> > cell w.r.t Ecutwfc. >> > >> > 2) Then, using the converged value of Ecutho, I scale back Ecutwfc to >> see >> > how low I can get it without coming out of my tolerance window, which is >> > 1mRy in the total force computed using the converged parameters. >> > >> > When I make my unit cell charged (therefore a triplet ground state [2 >> spin >> > up electrons] ) - I get a great convergence. >> > >> > However, when doing step1 using my charge neutral (doublet) ground >> state, I >> > obtain the following for step 1 in the convergence procedure: >> > >> > 20.0000 0.238517 >> > 30.0000 0.273459 >> > 40.0000 0.272399 >> > 50.0000 0.270205 >> > 60.0000 0.269809 >> > 70.0000 0.269807 >> > 80.0000 0.274589 >> > 90.0000 0.274698 >> > 100.0000 0.270163 >> > 110.0000 0.270168 >> > 120.0000 0.270176 >> > 130.0000 0.270245 >> > 140.0000 0.274755 >> > 150.0000 0.270246 >> > >> > The left column is Ecut (Ry), the right column is Total Force (Ry/Bohr). >> > One can notice "spikes", for example, at Ecut = 140, and E cut = 80-90 >> Ry. >> > >> > Can such a thing happen for a particular difficult occupation scheme? I >> > suspect that I am oscillating between two solutions, and that using >> Ecut 50 >> > (therefore Ecutrho = 200 Ry) works here. Then, using Ecutrho = 200, I >> can >> > most likely get the Ecutwfc back to ~ 35 or so. >> > >> > Thank you for your time, >> > Best, >> > Brendan A. Smith >> > >> > 4th year graduate student studying computational chemistry at the State >> > University of New York at Buffalo >> > -------------- next part -------------- >> > An HTML attachment was scrubbed... >> > URL: < >> > >> http://lists.quantum-espresso.org/pipermail/users/attachments/20190926/14cd768e/attachment-0001.html >> > > >> > >> > ------------------------------ >> > >> > Message: 6 >> > Date: Thu, 26 Sep 2019 19:43:57 +0000 >> > From: Ben Comer <[email protected]> >> > To: "[email protected]" >> > <[email protected]> >> > Subject: Re: [QE-users] What Is Estimated SCF Accuracy >> > Message-ID: <[email protected]> >> > Content-Type: text/plain; charset="utf-8" >> > >> > 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? >> > >> > On 9/26/19 10:57 AM, Paolo Giannozzi wrote: >> > If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502 >> > (2009) >> > >> > Paolo >> > >> > On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <[email protected]<mailto: >> > [email protected]>> wrote: >> > Hello, >> > >> > I'm trying to understand what exactly estimated SCF accuracy is. Does >> > anyone know where I can find a formal definition of what it is and how >> > it is being calculated? The structure of the output file implies that it >> > is related to the Harris-Foulkes and the total energy, but it is clearly >> > not the trivial difference between these two quantities. >> > >> > Thanks in advance, >> > Ben Comer >> > Georgia Tech >> > >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX ( >> www.max-centre.eu/quantum-espresso< >> > http://www.max-centre.eu/quantum-espresso>) >> > users mailing list [email protected]<mailto: >> > [email protected]> >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> > >> > -- >> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> > Phone +39-0432-558216, fax +39-0432-558222 >> > >> > >> > >> > >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX ( >> www.max-centre.eu/quantum-espresso< >> > http://www.max-centre.eu/quantum-espresso>) >> > users mailing list [email protected]<mailto: >> > [email protected]> >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > -------------- next part -------------- >> > An HTML attachment was scrubbed... >> > URL: < >> > >> http://lists.quantum-espresso.org/pipermail/users/attachments/20190926/00591978/attachment-0001.html >> > > >> > >> > ------------------------------ >> > >> > Message: 7 >> > Date: Thu, 26 Sep 2019 21:57:25 +0200 >> > From: Paolo Giannozzi <[email protected]> >> > To: Quantum ESPRESSO users Forum <[email protected]> >> > Subject: Re: [QE-users] What Is Estimated SCF Accuracy >> > Message-ID: >> > <CAPMgbCssnkbb= >> > [email protected]> >> > Content-Type: text/plain; charset="utf-8" >> > >> > On Thu, Sep 26, 2019 at 9:44 PM Ben Comer <[email protected]> wrote: >> > >> > > 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? >> > > >> > Variable dr2 in PW/src/mix_tho.f90, routine rho_ddot in >> PW/src/scf_mix.f90 >> > >> > Paolo >> > >> > > On 9/26/19 10:57 AM, Paolo Giannozzi wrote: >> > > >> > > If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502 >> > > (2009) >> > > >> > > Paolo >> > > >> > > On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <[email protected]> wrote: >> > > >> > >> Hello, >> > >> >> > >> I'm trying to understand what exactly estimated SCF accuracy is. Does >> > >> anyone know where I can find a formal definition of what it is and >> how >> > >> it is being calculated? The structure of the output file implies >> that it >> > >> is related to the Harris-Foulkes and the total energy, but it is >> clearly >> > >> not the trivial difference between these two quantities. >> > >> >> > >> Thanks in advance, >> > >> Ben Comer >> > >> Georgia Tech >> > >> >> > >> _______________________________________________ >> > >> Quantum ESPRESSO is supported by MaX ( >> > www.max-centre.eu/quantum-espresso) >> > >> users mailing list [email protected] >> > >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> >> > > >> > > >> > > -- >> > > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> > > Phone +39-0432-558216, fax +39-0432-558222 >> > > >> > > >> > > _______________________________________________ >> > > Quantum ESPRESSO is supported by MaX ( >> www.max-centre.eu/quantum-espresso >> > ) >> > > users mailing list [email protected]:// >> > lists.quantum-espresso.org/mailman/listinfo/users >> > > >> > > _______________________________________________ >> > > Quantum ESPRESSO is supported by MaX ( >> www.max-centre.eu/quantum-espresso >> > ) >> > > users mailing list [email protected] >> > > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> > >> > >> > -- >> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> > Phone +39-0432-558216, fax +39-0432-558222 >> > -------------- next part -------------- >> > An HTML attachment was scrubbed... >> > URL: < >> > >> http://lists.quantum-espresso.org/pipermail/users/attachments/20190926/a05be498/attachment-0001.html >> > > >> > >> > ------------------------------ >> > >> > Message: 8 >> > Date: Fri, 27 Sep 2019 13:32:39 +0530 >> > From: Haider Abbas <[email protected]> >> > To: [email protected] >> > Subject: [QE-users] problems in graphene simulation >> > Message-ID: >> > <CAO+nntgthf6D0wOp2fPjg=wpfrndxK9= >> > [email protected]> >> > Content-Type: text/plain; charset="utf-8" >> > >> > Dear all, >> > >> > I am trying to simulate a modified structure of graphene. I have >> > successfully obtained the desired results for band-structure and the >> > bandgap match closely with the experimental value (2.7 eV). But I have >> some >> > problems. >> > >> > 1- when I calculate the density of states with the combination of >> different >> > k point, results are approximately the same, attached is the file. >> > But the main problem is that the gap does not match with the bandgap, >> > The density of states plot gives a gap of approx. 2 eV. >> > >> > 2- When I extract the PDOS, I have the contribution of 1S and 2P of >> carbon >> > atoms and 1 S contribution of hydrogen atoms only. >> > 2 S contribution of carbon is missing. >> > >> > with regards >> > >> > Haider Abbas >> > -------------- next part -------------- >> > An HTML attachment was scrubbed... >> > URL: < >> > >> http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/d5d6b9c5/attachment-0001.html >> > > >> > -------------- next part -------------- >> > A non-text attachment was scrubbed... >> > Name: density.pbe.pdos.pdos_tot >> > Type: application/octet-stream >> > Size: 3958 bytes >> > Desc: not available >> > URL: < >> > >> http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/d5d6b9c5/attachment-0001.obj >> > > >> > >> > ------------------------------ >> > >> > Subject: Digest Footer >> > >> > _______________________________________________ >> > users mailing list >> > [email protected] >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> > ------------------------------ >> > >> > End of users Digest, Vol 146, Issue 19 >> > ************************************** >> > >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/a719ba18/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 2 >> Date: Fri, 27 Sep 2019 13:23:25 +0200 >> From: Paolo Giannozzi <[email protected]> >> To: Quantum ESPRESSO users Forum <[email protected]> >> Subject: Re: [QE-users] problems in graphene simulation >> Message-ID: >> <CAPMgbCvLegoXdQCFBcV_mrDy73P0Eq= >> [email protected]> >> Content-Type: text/plain; charset="utf-8" >> >> On Fri, Sep 27, 2019 at 10:03 AM Haider Abbas <[email protected]> >> wrote: >> >> 2- When I extract the PDOS, I have the contribution of 1S and 2P of carbon >> > atoms and 1 S contribution of hydrogen atoms only. 2 S contribution of >> > carbon is missing. >> > >> >> The PDOS is obtained by projecting over atomic valence >> (pseudo-)wavefunctions that are stored in the pseudopotential file. Unless >> your C PP is very strange, the PP file contains 2S and 2P states, not core >> 1S states. >> >> Paolo >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/a2999b84/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 3 >> Date: Fri, 27 Sep 2019 19:04:22 +0000 >> From: Ben Comer <[email protected]> >> To: "[email protected]" >> <[email protected]> >> Subject: Re: [QE-users] What Is Estimated SCF Accuracy >> Message-ID: <[email protected]> >> Content-Type: text/plain; charset="utf-8" >> >> 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. >> >> On 9/27/19 2:28 AM, Paolo Giannozzi wrote: >> 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 >> >> Paolo >> >> On Thu, Sep 26, 2019 at 11:53 PM Ben Comer <[email protected]<mailto: >> [email protected]>> wrote: >> >> Dr. Giannozzi, >> >> 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. >> >> https://github.com/QEF/q-e/blob/master/PW/src/scf_mod.f90#L490 >> >> On 9/26/19 3:57 PM, Paolo Giannozzi wrote: >> On Thu, Sep 26, 2019 at 9:44 PM Ben Comer <[email protected]<mailto: >> [email protected]>> wrote: >> >> 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? >> >> Variable dr2 in PW/src/mix_tho.f90, routine rho_ddot in PW/src/scf_mix.f90 >> >> Paolo >> On 9/26/19 10:57 AM, Paolo Giannozzi wrote: >> If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502 >> (2009) >> >> Paolo >> >> On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <[email protected]<mailto: >> [email protected]>> wrote: >> Hello, >> >> I'm trying to understand what exactly estimated SCF accuracy is. Does >> anyone know where I can find a formal definition of what it is and how >> it is being calculated? The structure of the output file implies that it >> is related to the Harris-Foulkes and the total energy, but it is clearly >> not the trivial difference between these two quantities. >> >> Thanks in advance, >> Ben Comer >> Georgia Tech >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso< >> http://www.max-centre.eu/quantum-espresso>) >> users mailing list [email protected]<mailto: >> [email protected]> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso< >> http://www.max-centre.eu/quantum-espresso>) >> users mailing list [email protected]<mailto: >> [email protected]> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso< >> http://www.max-centre.eu/quantum-espresso>) >> users mailing list [email protected]<mailto: >> [email protected]> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso< >> http://www.max-centre.eu/quantum-espresso>) >> users mailing list [email protected]<mailto: >> [email protected]> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/ca7c98e5/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 4 >> Date: Fri, 27 Sep 2019 19:13:03 +0000 >> From: "Yeon, Jejoon" <[email protected]> >> To: Quantum ESPRESSO users Forum <[email protected]> >> Subject: [QE-users] What might be the best way to calculate equation >> of state of crystal unitcell in current QE? >> Message-ID: >> < >> bn7pr10mb2531126bc6b9ca1ca2cb200acf...@bn7pr10mb2531.namprd10.prod.outlook.com >> > >> >> Content-Type: text/plain; charset="iso-8859-1" >> >> Hello >> >> So far, when I calculate equation of state, I used series of relax >> calculations. >> 1) Download crystal structure. >> 2) Run relax >> 3) Run vc-relax based on result of 2) >> 4) Get crystal coordinate (= fractional coordinate) of 3) >> 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%) >> 6) Run series of relax calculation using 4) and 5). Use the same crystal >> coordinate, just changing cell parameters (or cell dimensions). >> >> Is there any other way to calculate equation of state of crystal unit >> cell in QE? >> >> Or, is there any automated way / option for the equation of state >> calculations in standalone QE or with QE + third party free softwares? >> >> Thank you >> >> >> >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/d9324a8d/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 5 >> Date: Fri, 27 Sep 2019 15:54:25 -0400 >> From: Will DeBenedetti <[email protected]> >> To: Quantum ESPRESSO users Forum <[email protected]> >> Subject: Re: [QE-users] What might be the best way to calculate >> equation of state of crystal unitcell in current QE? >> Message-ID: >> < >> cang7sui2camvoqssd6ggkdckjpqqpauoajppok0vezto-ej...@mail.gmail.com> >> Content-Type: text/plain; charset="utf-8" >> >> Hi Jejoon, >> >> One way to automate your convergence energies is to use the Atomic >> Simulation Environment (ASE) found here: https://wiki.fysik.dtu.dk/ase/ >> >> Hope this helps, >> >> Will DeBenedetti >> Cornell University >> >> On Fri, Sep 27, 2019 at 3:13 PM Yeon, Jejoon <[email protected]> wrote: >> >> > Hello >> > >> > So far, when I calculate equation of state, I used series of relax >> > calculations. >> > 1) Download crystal structure. >> > 2) Run relax >> > 3) Run vc-relax based on result of 2) >> > 4) Get crystal coordinate (= fractional coordinate) of 3) >> > 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%) >> > 6) Run series of relax calculation using 4) and 5). Use the same crystal >> > coordinate, just changing cell parameters (or cell dimensions). >> > >> > Is there any other way to calculate equation of state of crystal unit >> cell >> > in QE? >> > >> > Or, is there any automated way / option for the equation of state >> > calculations in standalone QE or with QE + third party free softwares? >> > >> > Thank you >> > >> > >> > >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX ( >> www.max-centre.eu/quantum-espresso) >> > users mailing list [email protected] >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/fda069e1/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 6 >> Date: Fri, 27 Sep 2019 22:12:42 +0000 >> From: Fabio Costa <[email protected]> >> To: "[email protected]" >> <[email protected]> >> Subject: [QE-users] Parallelism PH.x calculation with fildvscf option >> Message-ID: >> < >> ro1pr80mb034566e86ca25c5984a2ef93f2...@ro1pr80mb0345.lamprd80.prod.outlook.com >> > >> >> Content-Type: text/plain; charset="iso-8859-1" >> >> Dear all >> >> 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. >> >> 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". >> >> Is there any other parallelization scheme that would speed my >> calculations, and that can work while writing these dvscf files? >> >> Thank you all for any assistance >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/eddff60a/attachment-0001.html >> > >> >> ------------------------------ >> >> Subject: Digest Footer >> >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> ------------------------------ >> >> End of users Digest, Vol 146, Issue 20 >> ************************************** >> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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