[QE-users] users Digest, Vol 146, Issue 20
Paolo Giannozzi
p.giannozzi at gmail.com
Wed Oct 23 14:27:11 CEST 2019
On Wed, Oct 23, 2019 at 11:51 AM Haider Abbas <haiderabbasphy at gmail.com>
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 <users-request at lists.quantum-espresso.org>
> wrote:
>
>> Send users mailing list submissions to
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>>
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>>
>> 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...
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>> > >
>> >
>> > ------------------------------
>> >
>> > 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...
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>> 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 --------------
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>> > >
>> >
>> > ------------------------------
>> >
>> > 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 --------------
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>> > >
>> >
>> > ------------------------------
>> >
>> > 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 --------------
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>> >
>> > ------------------------------
>> >
>> > 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
>> > **************************************
>> >
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>> ------------------------------
>>
>> 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>)
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>> users at lists.quantum-espresso.org>
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>>
>>
>> --
>> 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
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>> _______________________________________________
>> 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
>>
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>> ------------------------------
>>
>> 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
>>
>>
>>
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>> ------------------------------
>>
>> 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
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>> ------------------------------
>>
>> 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
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>>
>> Subject: Digest Footer
>>
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> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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--
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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