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 <[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. 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 <[email protected]> > To: [email protected] > Subject: [QE-users] Oxygen PAW Pseudopotentials have 3d core > electrons. > Message-ID: > <CA+VtDcNJCri3s9f=TJk= > [email protected]> > 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. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190530/b606eb62/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Thu, 30 May 2019 15:42:18 +0100 > From: Michal Krompiec <[email protected]> > To: Quantum Espresso users Forum <[email protected]> > Subject: [QE-users] parallelization of pw.x > Message-ID: > < > caowossppcqz4ntjirqi30hm5kqnyqrr5e-40u_2ropo2nqx...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190530/f37e3940/attachment-0001.html > > > > ------------------------------ > > Message: 3 > Date: Thu, 30 May 2019 17:14:44 +0200 > From: Giuseppe Mattioli <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] parallelization of pw.x > Message-ID: > < > 20190530171444.horde.la-caab3_eji1ko_pwre...@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 <[email protected]>: > > > 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: <[email protected]> > > > > ------------------------------ > > Message: 4 > Date: Thu, 30 May 2019 17:18:46 +0200 > From: Pietro Delugas <[email protected]> > To: [email protected] > Subject: Re: [QE-users] parallelization of pw.x > Message-ID: <[email protected]> > 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 [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/20190530/1a49c580/attachment-0001.html > > > > ------------------------------ > > Message: 5 > Date: Thu, 30 May 2019 16:59:15 +0100 > From: Michal Krompiec <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] parallelization of pw.x > Message-ID: > < > caowossmc-dhehsemucojbqfekyyzve0e7nxl-+dbhxcvtrp...@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 <[email protected]> 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 [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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190530/28d91b43/attachment-0001.html > > > > ------------------------------ > > Message: 6 > Date: Thu, 30 May 2019 18:13:18 +0000 > From: "Appleton, Robert J" <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] Output files for ph.x > Message-ID: > < > bn8pr06mb624280a0f519c8d2ad13da48da...@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 <[email protected]> on behalf of > Appleton, Robert J <[email protected]> > Sent: Tuesday, May 28, 2019 2:50:34 PM > To: [email protected] > 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> > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190530/02204210/attachment-0001.html > > > > ------------------------------ > > Message: 7 > Date: Thu, 30 May 2019 21:56:39 +0200 > From: Paolo Giannozzi <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] Output files for ph.x > Message-ID: > <CAPMgbCsgD9mEcdorWer2a_zNHRp3U= > [email protected]> > Content-Type: text/plain; charset="utf-8" > > On Thu, May 30, 2019 at 8:14 PM Appleton, Robert J <[email protected] > > > 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 <[email protected]> on behalf of > > Appleton, Robert J <[email protected]> > > *Sent:* Tuesday, May 28, 2019 2:50:34 PM > > *To:* [email protected] > > *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 [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/20190530/0b77ca62/attachment-0001.html > > > > ------------------------------ > > Message: 8 > Date: Thu, 30 May 2019 19:54:29 -0400 > From: Kevin May <[email protected]> > To: Quantum Espresso users Forum <[email protected]> > Subject: Re: [QE-users] higher total energy in the last stage of > vc-relax > Message-ID: > <CAE9EMVnnEwQXs--FL1WS_Sn0wAZny2VE_=GcJKuWKawcf8x= > [email protected]> > 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 < > [email protected]> 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: [email protected] > > > > On Wed, May 29, 2019 at 9:48 PM Kevin May <[email protected]> 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 > >> > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190530/936f57dc/attachment-0001.html > > > > ------------------------------ > > Message: 9 > Date: Fri, 31 May 2019 14:34:42 +0900 > From: emin klc <[email protected]> > To: [email protected] > Subject: [QE-users] Core wavefunction > Message-ID: > <CAGkFXWibb818QRgkXnBGCGRG1xu= > [email protected]> > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190531/90c25c6d/attachment-0001.html > > > > ------------------------------ > > Message: 10 > Date: Fri, 31 May 2019 07:44:56 +0200 > From: Paolo Giannozzi <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] Oxygen PAW Pseudopotentials have 3d core > electrons. > Message-ID: > < > capmgbcs01kzqgryoz6jyiud54opwz1bhj1uqxh2rnx4venn...@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 <[email protected]> > 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 [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/20190531/033fb76a/attachment-0001.html > > > > ------------------------------ > > Message: 11 > Date: Fri, 31 May 2019 14:46:05 +0800 (GMT+08:00) > From: ??? <[email protected]> > To: [email protected] > Subject: [QE-users] Large input problem > Message-ID: <[email protected]> > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190531/b66b5b99/attachment-0001.html > > > > ------------------------------ > > Message: 12 > Date: Fri, 31 May 2019 04:17:15 -0500 > From: Hassan Ahmed Mohammed <[email protected]> > To: [email protected] > Subject: [QE-users] Relaxation of CaCO3 > Message-ID: > < > cakpfy+vfrmw+snxhohx7hsnc7gz73y4snonpsnhi9dsotod...@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 > . > > . > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190531/be2eb6de/attachment-0001.html > > > > ------------------------------ > > Message: 13 > Date: Fri, 31 May 2019 11:43:23 +0200 > From: Pietro Davide Delugas <[email protected]> > To: [email protected] > Subject: Re: [QE-users] Relaxation of CaCO3 > Message-ID: <[email protected]> > 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 [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/20190531/f33321c4/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 142, Issue 30 > ************************************** >
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