[QE-users] Relaxation of CaCO3
Hassan Ahmed Mohammed
ahmedmmedm at gmail.com
Fri May 31 12:11:26 CEST 2019
Hello Pietro,
I'm sorry that was not clear in my question because i'm totally new to QE.
Yes, the structural relaxation
On Fri, May 31, 2019 at 5:00 AM <users-request at lists.quantum-espresso.org>
wrote:
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> Today's Topics:
>
> 1. Oxygen PAW Pseudopotentials have 3d core electrons. (Amreen Bano)
> 2. parallelization of pw.x (Michal Krompiec)
> 3. Re: parallelization of pw.x (Giuseppe Mattioli)
> 4. Re: parallelization of pw.x (Pietro Delugas)
> 5. Re: parallelization of pw.x (Michal Krompiec)
> 6. Re: Output files for ph.x (Appleton, Robert J)
> 7. Re: Output files for ph.x (Paolo Giannozzi)
> 8. Re: higher total energy in the last stage of vc-relax (Kevin May)
> 9. Core wavefunction (emin klc)
> 10. Re: Oxygen PAW Pseudopotentials have 3d core electrons.
> (Paolo Giannozzi)
> 11. Large input problem (???)
> 12. Relaxation of CaCO3 (Hassan Ahmed Mohammed)
> 13. Re: Relaxation of CaCO3 (Pietro Davide Delugas)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 30 May 2019 08:53:55 -0500
> From: Amreen Bano <banoamreen.7 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Oxygen PAW Pseudopotentials have 3d core
> electrons.
> Message-ID:
> <CA+VtDcNJCri3s9f=TJk=
> e0rQK-XPA3WsovVsOEqAyepCYLYO0Q at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> I am working Oxygen based clusters. After performing the Pdos calculation i
> found that O-3d states are also present. Why this is so? Is this an error
> in the PP file or something else. Kindly suggest me the if there is any
> problem with this PP.
>
> Thanks in advance.
> Amreen.
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>
> Message: 2
> Date: Thu, 30 May 2019 15:42:18 +0100
> From: Michal Krompiec <michal.krompiec at gmail.com>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] parallelization of pw.x
> Message-ID:
> <
> CAOWoSSPpcqz4nTJirQi30hM5KQNyQRr5e-40U_2ropO2nQXuLw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello,
> I am trying to run a calculation on a 2D slab with a bit of adsorbate (119
> atoms in total), and I would like to parallelize it as much as possible. I
> am using a 3 3 1 Monkhorst-Pack grid (so I have 5 k-points).
> I tried using -npool 5 -nt 4 using 20 MPI processes and 5 threads per
> process but, as it seems, the speedup was just 3.7x:
> PWSCF : 1d 4h27m CPU 7h43m WALL
> What could have gone wrong, is there anything "obvious" I can do to
> diagnose the problem? I am using QE 6.4rc, compiled with gcc and OpenMPI,
> without ELPA.
>
> Best regards,
>
> Michal Krompiec
>
> Merck KGaA and University of Southampton
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> ------------------------------
>
> Message: 3
> Date: Thu, 30 May 2019 17:14:44 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] parallelization of pw.x
> Message-ID:
> <
> 20190530171444.Horde.LA-Caab3_EJI1ko_PWRE3_7 at webmail.sic.rm.cnr.it>
> Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes
>
>
> Dear Michal
> Speed-up wrt what?
>
> > PWSCF : 1d 4h27m CPU 7h43m WALL
>
> AFAIK, the sensible quantity is WALL...
> HTH
> Giuseppe
>
> Quoting Michal Krompiec <michal.krompiec at gmail.com>:
>
> > Hello,
> > I am trying to run a calculation on a 2D slab with a bit of adsorbate
> (119
> > atoms in total), and I would like to parallelize it as much as possible.
> I
> > am using a 3 3 1 Monkhorst-Pack grid (so I have 5 k-points).
> > I tried using -npool 5 -nt 4 using 20 MPI processes and 5 threads per
> > process but, as it seems, the speedup was just 3.7x:
> > PWSCF : 1d 4h27m CPU 7h43m WALL
> > What could have gone wrong, is there anything "obvious" I can do to
> > diagnose the problem? I am using QE 6.4rc, compiled with gcc and OpenMPI,
> > without ELPA.
> >
> > Best regards,
> >
> > Michal Krompiec
> >
> > Merck KGaA and University of Southampton
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
>
>
> ------------------------------
>
> Message: 4
> Date: Thu, 30 May 2019 17:18:46 +0200
> From: Pietro Delugas <pdelugas at sissa.it>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] parallelization of pw.x
> Message-ID: <23e09611-c434-c23f-7353-66a3f528c6dc at sissa.it>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Dear Michal
>
> 3.7x with respect to what ?
>
> your cut and paste refers to the wall time and the total cpu time per
> mpi task, they differ because you are using thread parallelism.
>
> if you don't have memory issues I would try to increase the number of
> mpi processes decreasing the number of thread and usually when the
> number on MPI tasks is smaller than the dimesions of the fft grid it is
> better to avoid using nt.
>
> Hope it helps
>
> regards
>
> Pietro
>
> On 30/05/19 16:42, Michal Krompiec wrote:
> > Hello,
> > I am trying to run a calculation on a 2D slab with a bit of adsorbate
> > (119 atoms in total), and I would like to parallelize it as much as
> > possible. I am using a 3 3 1 Monkhorst-Pack grid (so I have 5 k-points).
> > I tried using -npool 5 -nt 4 using 20 MPI processes and 5 threads per
> > process but, as it seems, the speedup was just 3.7x:
> > ? ?PWSCF ? ? ? ?: ? 1d 4h27m CPU ? ? ?7h43m WALL
> > What could have gone?wrong, is there anything "obvious" I can do to
> > diagnose the problem? I am using QE 6.4rc, compiled with gcc and
> > OpenMPI, without ELPA.
> >
> > Best regards,
> >
> > Michal Krompiec
> >
> > Merck KGaA and University of Southampton
> >
> > _______________________________________________
> > 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: 5
> Date: Thu, 30 May 2019 16:59:15 +0100
> From: Michal Krompiec <michal.krompiec at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] parallelization of pw.x
> Message-ID:
> <
> CAOWoSSMC-dHeHSemUcojbQFeKyYzve0e7NXL-+dBhXCVtRP+OA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Pietro, dear Giuseppe,
> Thanks, indeed my comment on speedup was hasty and didn?t make sense.
> Thanks for the suggestions regarding increasing number of mpi processes and
> not using nt.
> Best,
> Michal
>
> On Thu, 30 May 2019 at 16:18, Pietro Delugas <pdelugas at sissa.it> wrote:
>
> > Dear Michal
> >
> > 3.7x with respect to what ?
> >
> > your cut and paste refers to the wall time and the total cpu time per mpi
> > task, they differ because you are using thread parallelism.
> >
> > if you don't have memory issues I would try to increase the number of mpi
> > processes decreasing the number of thread and usually when the number on
> > MPI tasks is smaller than the dimesions of the fft grid it is better to
> > avoid using nt.
> >
> > Hope it helps
> >
> > regards
> >
> > Pietro
> > On 30/05/19 16:42, Michal Krompiec wrote:
> >
> > Hello,
> > I am trying to run a calculation on a 2D slab with a bit of adsorbate
> (119
> > atoms in total), and I would like to parallelize it as much as possible.
> I
> > am using a 3 3 1 Monkhorst-Pack grid (so I have 5 k-points).
> > I tried using -npool 5 -nt 4 using 20 MPI processes and 5 threads per
> > process but, as it seems, the speedup was just 3.7x:
> > PWSCF : 1d 4h27m CPU 7h43m WALL
> > What could have gone wrong, is there anything "obvious" I can do to
> > diagnose the problem? I am using QE 6.4rc, compiled with gcc and OpenMPI,
> > without ELPA.
> >
> > Best regards,
> >
> > Michal Krompiec
> >
> > Merck KGaA and University of Southampton
> >
> > _______________________________________________
> > 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
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> ------------------------------
>
> Message: 6
> Date: Thu, 30 May 2019 18:13:18 +0000
> From: "Appleton, Robert J" <rapplet at calstatela.edu>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Output files for ph.x
> Message-ID:
> <
> BN8PR06MB624280A0F519C8D2AD13DA48DA180 at BN8PR06MB6242.namprd06.prod.outlook.com
> >
>
> Content-Type: text/plain; charset="windows-1252"
>
> Has anyone had this experience where one of the dynamical matrices
> produced by ph.x was an empty file? I tried adding trans=.true. to the
> ph.in file but this is the default and should of been already included. I
> executed the ph.x command but I am afraid I will have the same results and
> the process takes very long so I don?t want to keep running it if it is
> incorrect. Let me know if you have any suggestions.
>
> Robert
>
> Get Outlook for iOS<https://aka.ms/o0ukef>
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
> Appleton, Robert J <rapplet at calstatela.edu>
> Sent: Tuesday, May 28, 2019 2:50:34 PM
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Output files for ph.x
>
> Hello,
>
> After running vc-relax and scf calculations on a material BaZrS3 I tried
> to run the ph.x command. The ph.out file was created along with 2 files
> containing the dynamical matrices. The bazrs.dyn0 file was fine but the
> bazrs.dyn1 file was completely empty. This meant I could not run q2r.x to
> calculate the IFC?s. Can someone explain why the file did not contain the
> dynamical matrix? Also I expected more then just the 2 files because an
> example I am following that someone did previously for a different
> structure they had .dyn0-13 while I only got .dyn0 and .dyn1 with .dyn1
> being empty.
>
> I am still new to quantum espresso and any information could help.
>
> Thanks.
>
> Robert
>
> Get Outlook for iOS<https://aka.ms/o0ukef>
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> ------------------------------
>
> Message: 7
> Date: Thu, 30 May 2019 21:56:39 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Output files for ph.x
> Message-ID:
> <CAPMgbCsgD9mEcdorWer2a_zNHRp3U=
> vfx_cMSVgs8AGAVNy-cA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> On Thu, May 30, 2019 at 8:14 PM Appleton, Robert J <rapplet at calstatela.edu
> >
> wrote:
>
> > Has anyone had this experience where one of the dynamical matrices
> > produced by ph.x was an empty file?
> >
>
> yes, when the code crashes. Have a look at the output.
>
> Paolo
>
> I tried adding trans=.true. to the ph.in file but this is the default and
> > should of been already included. I executed the ph.x command but I am
> > afraid I will have the same results and the process takes very long so I
> > don?t want to keep running it if it is incorrect. Let me know if you have
> > any suggestions.
> >
> > Robert
> >
> > Get Outlook for iOS <https://aka.ms/o0ukef>
> > ------------------------------
> > *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> > Appleton, Robert J <rapplet at calstatela.edu>
> > *Sent:* Tuesday, May 28, 2019 2:50:34 PM
> > *To:* users at lists.quantum-espresso.org
> > *Subject:* [QE-users] Output files for ph.x
> >
> > Hello,
> >
> > After running vc-relax and scf calculations on a material BaZrS3 I tried
> > to run the ph.x command. The ph.out file was created along with 2 files
> > containing the dynamical matrices. The bazrs.dyn0 file was fine but the
> > bazrs.dyn1 file was completely empty. This meant I could not run q2r.x to
> > calculate the IFC?s. Can someone explain why the file did not contain the
> > dynamical matrix? Also I expected more then just the 2 files because an
> > example I am following that someone did previously for a different
> > structure they had .dyn0-13 while I only got .dyn0 and .dyn1 with .dyn1
> > being empty.
> >
> > I am still new to quantum espresso and any information could help.
> >
> > Thanks.
> >
> > Robert
> >
> > Get Outlook for iOS <https://aka.ms/o0ukef>
> > _______________________________________________
> > 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
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> ------------------------------
>
> Message: 8
> Date: Thu, 30 May 2019 19:54:29 -0400
> From: Kevin May <kmay at mit.edu>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] higher total energy in the last stage of
> vc-relax
> Message-ID:
> <CAE9EMVnnEwQXs--FL1WS_Sn0wAZny2VE_=GcJKuWKawcf8x=
> GA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi Mehrdad,
>
> Just a few more thoughts:
>
> 1) Which reference state are you using for Fe? Jiang et al. use
> ferromagnetic
> BCC Fe in Acta Materialia 56, 3236?3244 (2008). This paper uses constant
> volume rather than constant (zero) pressure calculations. I would
> definitely do spin polarized calculations. You mentioned your current
> pseudopotentials are not recommended for spin polarized calculations--I
> would use different ones.
>
> 2) I'm not sure which pseudopotentials you are using exactly, but I have
> had good results using those in the Standard Solid State Pseudopotentials
> (SSSP) tables, which comes from very useful work of a team at EPFL (
> https://www.materialscloud.org/discover/sssp/). In your case, this would
> be
> from PSLibrary 0.3.1 PAW for Fe and PSLibrary 1.0.0 PAW for C. Note the
> recommended ecutrho is 12*ecutwfc for Fe. The recommended cutoff there is
> 90 Ry but you might get away with something smaller if you test it
> yourself.
>
> 3) A good reference for defect calculations is Rev. Mod. Phys. 86, 253
> (2014).
>
> Best,
>
> Kevin May, PhD
> Postdoctoral Associate
> Department of Materials Science and Engineering
> Massachusetts Institute of Technology
>
>
>
>
> On Thu, May 30, 2019 at 3:59 AM mehrdad zamzamian <
> mehrdad.zamzamian at gmail.com> wrote:
>
> > Thanks for your attention to my question
> > Actually, i defined a supercell (2*2*2), used USPP-PBE.I adjusted the
> > cutoff according to what was proposed for it (~70) and for ecut_rho
> (~400).
> > for scf convergence, i set conv=1e-6, ant at here, i set mixing beta~0.04
> > (it helped to reach to convergence fast). and also i set press=0 and its
> > threshold to 0.5. I want to calculate the vacancy (lack of Fe) energy.
> its
> > value must be 1.6 eV but i never give the better than 2.2 eV (The
> > ridiculous thing is that with molecular dynamics I got a very precise
> > amount of 1.6! that of course, its interatomic is more precise than my
> > calculation!). according to my PP in this calculation, it is suggested to
> > use non-polarized spin. i really do not know what parameter can i changed
> > to achieve 1.6 eV.
> > In addition, your food for the brain is some hard to be digested!
> >
> > Regards
> >
> > Seyed Mehrdad Zamzamian
> > Sharif University of Technology, Tehran, Iran
> > Energy engineering department
> > E-mail: mehrdad.zamzamian at gmail.com
> >
> > On Wed, May 29, 2019 at 9:48 PM Kevin May <kmay at mit.edu> wrote:
> >
> >> Hi Mehrdad,
> >>
> >> If you have a large energy difference between the end of the vc-relax
> >> algorithm and the final scf step, you may be using a fairly low plane
> wave
> >> cutoff energy for your system, though that may be fine depending on what
> >> quantities you are looking at. An important question here is: how are
> you
> >> choosing your convergence criteria? In my experience stresses (vc-relax)
> >> require a higher cutoff compared to total energy or forces (just ionic
> >> relaxation).
> >>
> >> This all depends of course on what you are trying to get out of your
> >> calculation. In my case I was comparing different magnetic ground states
> >> that could be very close in energy, where very small changes in geometry
> >> can make a difference. For my specific systems I would converge plane
> wave
> >> cutoff, k-points and convergence threshold with respect to unit cell
> stress
> >> using a reference calculation with very high cutoff, low threshold
> (10^-9
> >> Ry), and dense k-point mesh.
> >>
> >> Just some food for thought. I've definitely seen papers in the
> literature
> >> where they claim state A has lower energy than state B. I've reproduced
> >> such results using the somewhat lax cutoffs reported, and then found
> when
> >> you actually do CONVERGED calculations, state B is actually lower in
> energy
> >> (whoops!). Convergence is important.
> >>
> >> Best,
> >>
> >> Kevin May, PhD
> >> Postdoctoral Associate
> >> Department of Materials Science and Engineering
> >> Massachusetts Institute of Technology
> >>
> >
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> ------------------------------
>
> Message: 9
> Date: Fri, 31 May 2019 14:34:42 +0900
> From: emin klc <klcmemin at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Core wavefunction
> Message-ID:
> <CAGkFXWibb818QRgkXnBGCGRG1xu=
> m5SgmwLNg5bL1X3W7x5Quw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE experts,
>
> I have tried to generate an Ga Pseudopotentials for theoretical
> spectroscopy by ld1.x.
> Firstly, I need to have all electron (AE) wave functions including 1s 2s 2p
> 3s 3p core states and valence states.
> I'm having some troubles since the output file (ld1.wfc) only gives 2s 2p
> 3s 3p as a core states except for 1s, but which is important for K edge
> spectroscopy.
> I include below my input file for generating all electron wave functions.
>
> Could you say what is wrong with my input?
> -----------------------
> &input
> title = 'Ga',
> iswitch = 1,
> rel = 1,
> zed = 31.0,
> config = '[Ar] 4s2 4p1 3d10.0',
> dft = 'PBE'
> ------------------------
>
> Mehmet Emin Kilic, PhD
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> ------------------------------
>
> Message: 10
> Date: Fri, 31 May 2019 07:44:56 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Oxygen PAW Pseudopotentials have 3d core
> electrons.
> Message-ID:
> <
> CAPMgbCs01kZQgRyoZ6JYiUd54opWz1bhj1UQxh2rNx4vEnn77w at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Which pseudopotential are you referring to? In any case: no, it does not
> contain "core" 3d states, for sure.
>
> Paolo
>
> On Thu, May 30, 2019 at 3:54 PM Amreen Bano <banoamreen.7 at gmail.com>
> wrote:
>
> > Dear all,
> >
> > I am working Oxygen based clusters. After performing the Pdos calculation
> > i found that O-3d states are also present. Why this is so? Is this an
> error
> > in the PP file or something else. Kindly suggest me the if there is any
> > problem with this PP.
> >
> > Thanks in advance.
> > Amreen.
> > _______________________________________________
> > 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
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> ------------------------------
>
> Message: 11
> Date: Fri, 31 May 2019 14:46:05 +0800 (GMT+08:00)
> From: ??? <liuzeshi at ict.ac.cn>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Large input problem
> Message-ID: <45c31bad.3575d.16b0ca36d50.Coremail.liuzeshi at ict.ac.cn>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE Developers,
>
> I'm working on accelerating the QM/MM lib (especially the QE part of the
> lib), and need a large input problem that can generate
> tens of GB memory footprint.
>
> Can you give me a hint on how to generate such a input problem?
> Thank you. I appreciate your help.
> Zeshi
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> ------------------------------
>
> Message: 12
> Date: Fri, 31 May 2019 04:17:15 -0500
> From: Hassan Ahmed Mohammed <ahmedmmedm at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Relaxation of CaCO3
> Message-ID:
> <
> CAKPfy+VfRMw+SnxhoHx7HSnC7gZ73Y4SNONpSnHi9DSOToDHyw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello all,
> I'm trying to study the adsorption of different compounds on a calcite
> slab. I have been trying to do geometry relaxation for the calcite using QE
> and used burai to generate the input file. It worked for a long time but it
> did not converge. I tried several times with changes such as using kpoints
> instead of gamma, using other pseudopotentials but no luck.
> I appreciate any suggestions or ideas that could lead to my mistake!
> Here is my input file
>
> &CONTROL
> calculation = "relax"
> forc_conv_thr = 1.00000e-03
> max_seconds = 1.72800e+05
> nstep = 100
> pseudo_dir = "."
> tprnfor = .TRUE.
> tstress = .TRUE.
> /
> &SYSTEM
> a = 3.30600e+01
> b = 1.45800e+01
> c = 4.87600e+01
> degauss = 1.00000e-02
> ecutrho = 2.25000e+02
> ecutwfc = 2.50000e+01
> ibrav = 8
> nat = 480
> ntyp = 3
> occupations = "smearing"
> smearing = "gaussian"
> /
> &ELECTRONS
> conv_thr = 1.00000e-06
> electron_maxstep = 200
> mixing_beta = 7.00000e-01
> startingpot = "atomic"
> startingwfc = "atomic+random"
> /
> &IONS
> ion_dynamics = "bfgs"
> /
> &CELL
> /
> K_POINTS {gamma}
>
> ATOMIC_SPECIES
> Ca 40.07800 Ca.pbe-nsp-van.UPF
> C 12.01070 C.pbe-rrkjus.UPF
> O 15.99940 O.pbe-rrkjus.UPF
>
> ATOMIC_POSITIONS {angstrom}
> Ca 25.034002 5.792000 9.889249
> .
>
> .
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> ------------------------------
>
> Message: 13
> Date: Fri, 31 May 2019 11:43:23 +0200
> From: Pietro Davide Delugas <pdelugas at sissa.it>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Relaxation of CaCO3
> Message-ID: <29860796-a485-d05e-6155-e34ebeb1ba61 at sissa.it>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Hello
> did not converge what ? the structural relaxation or the self consistency ?
>
> it is hard to say anything without have more information.
> Pietro
>
>
> On 05/31/2019 11:17 AM, Hassan Ahmed Mohammed wrote:
> >
> > Hello all,
> > I'm trying to study the adsorption of different compounds on a calcite
> > slab. I have been trying to do geometry relaxation for the calcite
> > using QE and used burai to generate the input file. It worked for a
> > long time but it did not converge. I tried several times with changes
> > such as using kpoints instead of gamma, using other pseudopotentials
> > but no luck.
> > I appreciate any suggestions or ideas that could lead to my mistake!
> > Here is my input file
> >
> > &CONTROL
> > calculation = "relax"
> > forc_conv_thr = 1.00000e-03
> > max_seconds = 1.72800e+05
> > nstep = 100
> > pseudo_dir = "."
> > tprnfor = .TRUE.
> > tstress = .TRUE.
> > /
> > &SYSTEM
> > a = 3.30600e+01
> > b = 1.45800e+01
> > c = 4.87600e+01
> > degauss = 1.00000e-02
> > ecutrho = 2.25000e+02
> > ecutwfc = 2.50000e+01
> > ibrav = 8
> > nat = 480
> > ntyp = 3
> > occupations = "smearing"
> > smearing = "gaussian"
> > /
> > &ELECTRONS
> > conv_thr = 1.00000e-06
> > electron_maxstep = 200
> > mixing_beta = 7.00000e-01
> > startingpot = "atomic"
> > startingwfc = "atomic+random"
> > /
> > &IONS
> > ion_dynamics = "bfgs"
> > /
> > &CELL
> > /
> > K_POINTS {gamma}
> >
> > ATOMIC_SPECIES
> > Ca 40.07800 Ca.pbe-nsp-van.UPF
> > C 12.01070 C.pbe-rrkjus.UPF
> > O 15.99940 O.pbe-rrkjus.UPF
> >
> > ATOMIC_POSITIONS {angstrom}
> > Ca 25.034002 5.792000 9.889249
> > .
> >
> > .
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > 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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