[QE-users] users Digest, Vol 146, Issue 20
Haider Abbas
haiderabbasphy at gmail.com
Wed Oct 23 11:51:26 CEST 2019
Dear Paolo & Christoph,
Thank you very much for your reply to my question under the title "problems
in graphene simulation" on date 28/09/19.
I need more clarification to incorporate in my manuscript.
My question and doubt were exactly.
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.
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.
waiting for your response eagerly.
with regards
Haider Abbas
On Sat, Sep 28, 2019 at 3:31 PM <users-request at lists.quantum-espresso.org>
wrote:
> Send users mailing list submissions to
> users at lists.quantum-espresso.org
>
> 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
> users-request at lists.quantum-espresso.org
>
> You can reach the person managing the list at
> users-owner at lists.quantum-espresso.org
>
> 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 <wolf.christoph at qns.science>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] problems in graphene simulation
> Message-ID:
> <
> CAMC_G_63eofnxQdsUdapEdfaTPqO_nNDjv000eomvcwiWaqQuw at 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 <users-request at lists.quantum-espresso.org>
> wrote:
>
> > Send users mailing list submissions to
> > users at lists.quantum-espresso.org
> >
> > 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
> > users-request at lists.quantum-espresso.org
> >
> > You can reach the person managing the list at
> > users-owner at lists.quantum-espresso.org
> >
> > 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 <bcomer3 at gatech.edu>
> > To: "users at lists.quantum-espresso.org"
> > <users at lists.quantum-espresso.org>
> > Subject: [QE-users] What Is Estimated SCF Accuracy
> > Message-ID: <7746af3e-46b8-bfcb-734c-66a97822c65f at gatech.edu>
> > 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 <p.giannozzi at gmail.com>
> > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] What Is Estimated SCF Accuracy
> > Message-ID:
> > <CAPMgbCurAsE9CU_XF7h5jE38p=
> > u1g8aMJTT51-_7SCyorG4kww at mail.gmail.com>
> > 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 <bcomer3 at gatech.edu> 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 users at lists.quantum-espresso.org
> > > 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 <bcomer3 at gatech.edu>
> > To: "users at lists.quantum-espresso.org"
> > <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] What Is Estimated SCF Accuracy
> > Message-ID: <ef6ec918-7a31-bda6-54d2-fb77941b3986 at gatech.edu>
> > 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 users at lists.quantum-espresso.org
> > >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> > ------------------------------
> >
> > Message: 4
> > Date: Thu, 26 Sep 2019 16:02:08 +0000
> > From: Eric Glen Suter <esuter at uga.edu>
> > To: "users at lists.quantum-espresso.org"
> > <users at lists.quantum-espresso.org>
> > Subject: [QE-users] VC-relax in polar materials
> > Message-ID:
> > <
> >
> SN4PR0201MB34227CBF8D88B6F581A9C4DBD3860 at 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: esuter at uga.edu
> >
> > 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 <bsmith24 at buffalo.edu>
> > To: users at lists.quantum-espresso.org
> > Subject: [QE-users] Convergence of Ecutwfc and Ecutrho for Doublet
> > Occupation Scheme
> > Message-ID:
> > <CAOnTLZTsqhvhNncFqxxHg0_YT=
> > 6eVBza9vH4wJ8rg4uLjXYmig at mail.gmail.com>
> > 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 <bcomer3 at gatech.edu>
> > To: "users at lists.quantum-espresso.org"
> > <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] What Is Estimated SCF Accuracy
> > Message-ID: <83376ab5-076f-7abe-ad6c-269d40a530d8 at gatech.edu>
> > 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 <bcomer3 at gatech.edu<mailto:
> > bcomer3 at gatech.edu>> 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 users at lists.quantum-espresso.org<mailto:
> > users at lists.quantum-espresso.org>
> > 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 users at lists.quantum-espresso.org<mailto:
> > users at lists.quantum-espresso.org>
> > 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 <p.giannozzi at gmail.com>
> > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] What Is Estimated SCF Accuracy
> > Message-ID:
> > <CAPMgbCssnkbb=
> > vaGOR55DkuGkouV8wg6wYt8u2Vmrw_nCtznoA at mail.gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > On Thu, Sep 26, 2019 at 9:44 PM Ben Comer <bcomer3 at gatech.edu> 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 <bcomer3 at gatech.edu> 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 users at lists.quantum-espresso.org
> > >> 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 users at lists.quantum-espresso.orghttps://
> > lists.quantum-espresso.org/mailman/listinfo/users
> > >
> > > _______________________________________________
> > > Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso
> > )
> > > users mailing list users at lists.quantum-espresso.org
> > > 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 <haiderabbasphy at gmail.com>
> > To: users at lists.quantum-espresso.org
> > Subject: [QE-users] problems in graphene simulation
> > Message-ID:
> > <CAO+nntgthf6D0wOp2fPjg=wpfrndxK9=
> > YrojmGeZFdc47UkjJw at mail.gmail.com>
> > 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
> > users at lists.quantum-espresso.org
> > 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 <p.giannozzi at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] problems in graphene simulation
> Message-ID:
> <CAPMgbCvLegoXdQCFBcV_mrDy73P0Eq=
> KivdNPvxWhd8BE9y_iQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> On Fri, Sep 27, 2019 at 10:03 AM Haider Abbas <haiderabbasphy at gmail.com>
> 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 <bcomer3 at gatech.edu>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] What Is Estimated SCF Accuracy
> Message-ID: <5c94b289-d7a4-7bd1-5970-f6ff97df7582 at gatech.edu>
> 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 <bcomer3 at gatech.edu<mailto:
> bcomer3 at gatech.edu>> 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 <bcomer3 at gatech.edu<mailto:
> bcomer3 at gatech.edu>> 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 <bcomer3 at gatech.edu<mailto:
> bcomer3 at gatech.edu>> 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 users at lists.quantum-espresso.org<mailto:
> users at lists.quantum-espresso.org>
> 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 users at lists.quantum-espresso.org<mailto:
> users at lists.quantum-espresso.org>
> 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 users at lists.quantum-espresso.org<mailto:
> users at lists.quantum-espresso.org>
> 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 users at lists.quantum-espresso.org<mailto:
> users at lists.quantum-espresso.org>
> 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" <jyeon at udel.edu>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] What might be the best way to calculate equation
> of state of crystal unitcell in current QE?
> Message-ID:
> <
> BN7PR10MB2531126BC6B9CA1CA2CB200ACF810 at 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 <wjd74 at cornell.edu>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] What might be the best way to calculate
> equation of state of crystal unitcell in current QE?
> Message-ID:
> <
> CANG7sui2CAmVOQssd6ggkdckjPqqpaUoAJPPOk0VEzto-EjQGw at 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 <jyeon at udel.edu> 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 users at lists.quantum-espresso.org
> > 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 <fabiocosta4 at hotmail.com>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: [QE-users] Parallelism PH.x calculation with fildvscf option
> Message-ID:
> <
> RO1PR80MB034566E86CA25C5984A2EF93F2810 at 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
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ------------------------------
>
> End of users Digest, Vol 146, Issue 20
> **************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20191023/6f754ad9/attachment.html>
More information about the users
mailing list