Anyway: in this case there is no symmetry so my explanation does not apply. The cell is however 3D, so the k-point grid should also be 3D, not 2D. A more sensible k-point grid like e.g. 27 27 27 0 0 0 seems to yield no error.
Paolo On Fri, Feb 5, 2021 at 5:07 PM Paolo Giannozzi <[email protected]> wrote: > It's something different: in noncubic materials, the LO-TO splitting may > depend upon the direction of q=>0. I am not sure tetrahedra can deal with > that peculiar case. > > Paolo > > > On Fri, Feb 5, 2021 at 5:04 PM Lorenzo Paulatto <[email protected]> wrote: > >> >> Tetrahedra should work properly for any symmetry, but may be subject to >> the usual problem of "quasi-symmetry": if the system is close to a given >> symmetry but not really symmetric, one may encounter all kinds of funny >> failures. >> >> >> There is a check in matdyn that complains when doing a PhDOS calculation >> with tetrahedra if the system is non-cubic. Do you think it is obsolete? >> ! dos if .true. calculate phonon Density of States (DOS) >> ! using tetrahedra and a uniform q-point grid (see below) >> ! NB: may not work properly in noncubic materials >> ! if .false. calculate phonon bands from the list of >> q-points >> >> -- >> Lorenzo Paulatto - Paris >> On Feb 5 2021, at 4:40 pm, Paolo Giannozzi <[email protected]> wrote: >> >> Tetrahedra should work properly for any symmetry, but may be subject to >> the usual problem of "quasi-symmetry": if the system is close to a given >> symmetry but not really symmetric, one may encounter all kinds of funny >> failures. >> >> Paolo >> >> On Fri, Feb 5, 2021 at 4:28 PM Lorenzo Paulatto <[email protected]> >> wrote: >> >> I'm not 100% sure this is the cause, but tetraheadra may not work >> properly for non-cubic systems, I would try occupations="smearing" unless >> you really want tetraheadra for some reason. >> >> -- >> Lorenzo Paulatto - Paris >> On Feb 5 2021, at 3:54 pm, Mayuri Bora <[email protected]> wrote: >> >> Dear all, >> >> I have been trying the calculation metal oxide system where scf have been >> converged but while calculating the nscf calculation i am getting error as >> follows- >> Subspace diagonalization in iterative solution of the eigenvalue problem: >> a serial algorithm will be used >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> Error in routine tetrahedra (366): >> cannot remap grid on k-point list >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> However, the input is as follows- >> &CONTROL >> calculation='nscf', >> outdir='/global/home/pritam/mayuri/MNO/new', >> prefix='MnO', >> pseudo_dir='/global/home/pritam/mayuri/MNO/new', >> verbosity='high', >> tstress=.true., >> tprnfor=.true., >> / >> >> &SYSTEM >> ibrav=14, >> celldm(1)=11.9917635700d0, celldm(2)=1.0000000000d0, >> celldm(3)=1.0000000000d0, >> celldm(4)=-0.5719136861d0, celldm(5)=-0.5719136861d0, >> celldm(6)=0.1438273409d0, >> nat=7, >> ntyp=2, >> nspin=1, >> ecutwfc=30, >> ecutrho=120, >> input_dft='PBE', >> occupations='tetrahedra', >> smearing='gaussian', >> starting_magnetization(1)=0.16, >> degauss=0.005d0, >> / >> >> &ELECTRONS >> diagonalization= 'david', >> electron_maxstep= 200, >> conv_thr=1d-06, >> mixing_beta=0.7d0, >> / >> >> ATOMIC_SPECIES >> Mn 54.938000d0 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF >> O 15.999400d0 O.pbe-n-kjpaw_psl.1.0.0.UPF >> >> &CONTROL >> calculation='nscf', >> outdir='/global/home/pritam/mayuri/MNO/new', >> prefix='MnO', >> pseudo_dir='/global/home/pritam/mayuri/MNO/new', >> verbosity='high', >> tstress=.true., >> tprnfor=.true., >> / >> >> &SYSTEM >> ibrav=14, >> celldm(1)=11.9917635700d0, celldm(2)=1.0000000000d0, >> celldm(3)=1.0000000000d0, >> celldm(4)=-0.5719136861d0, celldm(5)=-0.5719136861d0, >> celldm(6)=0.1438273409d0, >> nat=7, >> ntyp=2, >> nspin=1, >> ecutwfc=30, >> ecutrho=120, >> input_dft='PBE', >> occupations='tetrahedra', >> smearing='gaussian', >> starting_magnetization(1)=0.16, >> degauss=0.005d0, >> / >> >> &ELECTRONS >> diagonalization= 'david', >> electron_maxstep= 200, >> conv_thr=1d-06, >> mixing_beta=0.7d0, >> / >> >> ATOMIC_SPECIES >> Mn 54.938000d0 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF >> O 15.999400d0 O.pbe-n-kjpaw_psl.1.0.0.UPF >> >> ATOMIC_POSITIONS {crystal} >> Mn 0.2615056310d0 0.7591129683d0 0.5458583547d0 >> Mn 0.5729298910d0 0.4364554765d0 0.0011162978d0 >> Mn 0.8659373932d0 0.6702645038d0 0.7259815947d0 >> O 0.6299195554d0 0.8901722878d0 0.7607555811d0 >> O 0.0627574912d0 0.4004316641d0 0.1974996665d0 >> O 0.6173271969d0 0.3686682914d0 0.2785206979d0 >> O 0.1558038413d0 0.8323428081d0 0.7989998074d0 >> >> K_POINTS {automatic} >> 27 27 1 0 0 0 >> >> regards >> Mayuri >> >> >> >> > 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. Iteration, nstep and multiple convergence >> > (Hemant Verma (M19PH015)) >> > 2. Re: Relax calculation of strontium hexaferrite using QE >> > (ABDELHAMID AIT M\'HID) >> > 3. Re: Iteration, nstep and multiple convergence (Lorenzo Paulatto) >> > 4. Re: Relax calculation of strontium hexaferrite using QE >> > (Paolo Giannozzi) >> > 5. Re: Relax calculation of strontium hexaferrite using QE >> > (Lorenzo Paulatto) >> > 6. Re: Relax calculation of strontium hexaferrite using QE >> > (Dr. SUNIL KUMAR) >> > 7. Re: Iteration, nstep and multiple convergence >> > (Hemant Verma (M19PH015)) >> > 8. Re: Iteration, nstep and multiple convergence (Lorenzo Paulatto) >> > 9. Converging SCF for adsorbed molecules with EXX (Guido Fratesi) >> > >> > >> > ---------------------------------------------------------------------- >> > >> > Message: 1 >> > Date: Thu, 4 Feb 2021 19:49:35 +0530 >> > From: "Hemant Verma (M19PH015)" <[email protected]> >> > To: Quantum ESPRESSO users Forum <[email protected]> >> > Subject: [QE-users] Iteration, nstep and multiple convergence >> > Message-ID: >> > <CAJoHbNf38q=uJ-RV=e_fjuldefagnwz2y6rhzjyum0pzzcv...@mail.gmail.com> >> > Content-Type: text/plain; charset="utf-8" >> > >> > Dear Developers and users >> > >> > I have a query regarding the iteration to achieve convergence and the >> > option "nstep" in any calculation using QE. Are they same or different >> > in their role? >> > If they are different, please elaborate. >> > In 'vc-relax' calculation we observe, from the output file, that the >> code >> > runs several iterations and achieves convergence. However, it again >> starts >> > iterations and achieves the convergence again. I am unable to understand >> > why it keeps on achieving the convergence multiple times. >> > Thank you in advance. >> > >> > Regards >> > Hemant Verma >> > IIT Jodhpur >> > -------------- next part -------------- >> > An HTML attachment was scrubbed... >> > URL: >> > < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20210204/a8840a7d/attachment-0001.html >> > >> > >> > ------------------------------ >> > >> > Message: 2 >> > Date: Thu, 4 Feb 2021 15:55:42 +0100 >> > From: "ABDELHAMID AIT M\\'HID" <[email protected]> >> > To: Quantum ESPRESSO users Forum <[email protected]> >> > Subject: Re: [QE-users] Relax calculation of strontium hexaferrite >> > using QE >> > Message-ID: >> > <CAC1VTbRgqT9beX1JSrsSmeXyciSO=7holhdmk5ctlxyxazg...@mail.gmail.com> >> > Content-Type: text/plain; charset="utf-8" >> > >> > Dear SUNIL, >> > convergence issues are often related to the BAD CHOICE of ecutcfc and/Or >> > K_POINTS. I suggest you increase ecutwfc it seems too small and for >> > ecutrho >> > let it be around ecutwfc* 8~12 since you use ultrasoft pseudopotential. >> > Also, increase K-POINTS try 4*4*3. another remarque is that since >> ibrav=4, >> > a and c seems to be bad description of cell parameters try to use >> > celldm(1) >> > (in bohr) and celldm(3) instead (read pw.x input description) >> > I hope this solves the problem >> > best wishes. >> > Abdelhamid >> > >> > >> > >> > Le mar. 2 f?vr. 2021 ? 10:55, Dr. SUNIL KUMAR <[email protected]> a >> > ?crit : >> > >> >> Dear Developers and users of QE. >> >> I am struggling to optimize the structure of strontium hexaferrite >> durin >> >> relax calculation of DFT using QE as given in the following script and >> >> attached snapshot. It is taking too much time and send some unexpected >> >> error as >> >> >> >> convergence NOT achieved after 100 iterations: stoppingv >> >> or >> >> convergence NOT achieved after 200 iterations: stopping >> >> >> >> Can anyone suggest me any modification in the following script. >> >> I will be too much grateful. >> >> Thanks >> >> With regards >> >> SUNIL >> >> >> >> &CONTROL >> >> calculation = "relax" >> >> prefix = "espresso" >> >> tprnfor = .TRUE. >> >> tstress = .TRUE. >> >> wf_collect = .TRUE. >> >> verbosity = 'high' >> >> disk_io = 'high' >> >> forc_conv_thr = 1.00000e-03 >> >> nstep = 200 >> >> pseudo_dir = "/home/pseudopot" >> >> outdir = "./outdir" >> >> wfcdir = "./wfcdir" >> >> / >> >> >> >> &SYSTEM >> >> a = 5.99774e+00 >> >> c = 2.33482e+01 >> >> degauss = 1.00000e-02 >> >> ecutrho = 250 >> >> ecutwfc = 25 >> >> ibrav = 4 >> >> nat = 64 >> >> nspin = 2 >> >> ntyp = 3 >> >> occupations = "smearing" >> >> smearing = "gaussian" >> >> starting_magnetization(1) = 0.00000e+00 >> >> starting_magnetization(2) = 0.2 >> >> starting_magnetization(3) = 0.00000e+00 >> >> lda_plus_u = .true. >> >> lda_plus_u_kind = 0 >> >> Hubbard_U(2) = 4 >> >> Hubbard_J(1,1) = 0 >> >> Hubbard_J(2,2) = 1 >> >> >> >> / >> >> >> >> &ELECTRONS >> >> conv_thr = 1.00000e-06 >> >> electron_maxstep = 500 >> >> mixing_beta = 4.00000e-01 >> >> startingpot = "atomic" >> >> startingwfc = "atomic+random" >> >> >> >> / >> >> >> >> &IONS >> >> ion_dynamics = "bfgs" >> >> / >> >> >> >> &CELL >> >> / >> >> >> >> >> >> K_POINTS {automatic} >> >> 3 3 1 0 0 0 >> >> >> >> ATOMIC_SPECIES >> >> Sr 87.62000 Sr.pbe-nsp-van.UPF >> >> Fe 55.84500 Fe.pbe-nd-rrkjus.UPF >> >> O 15.99940 O.pbe-rrkjus.UPF >> >> >> >> ATOMIC_POSITIONS {angstrom} >> >> Sr -0.000000 3.462796 17.511161 >> >> Sr 2.998869 1.731398 5.837054 >> >> Fe 0.000000 0.000000 0.000000 >> >> Fe 0.000000 0.000000 11.674107 >> >> Fe 0.000000 0.000000 17.511161 >> >> Fe 0.000000 0.000000 5.837054 >> >> Fe 2.998869 1.731398 22.706489 >> >> Fe -0.000000 3.462796 0.641726 >> >> Fe -0.000000 3.462796 11.032382 >> >> Fe 2.998869 1.731398 12.315833 >> >> Fe 2.998869 1.731398 18.887702 >> >> Fe -0.000000 3.462796 4.460513 >> >> Fe -0.000000 3.462796 7.213594 >> >> Fe 2.998869 1.731398 16.134621 >> >> Fe 2.998869 3.447345 2.560692 >> >> Fe 1.512816 0.873424 2.560692 >> >> Fe 4.484923 0.873424 2.560692 >> >> Fe 0.000000 1.746849 20.787523 >> >> Fe 1.486054 4.320769 20.787523 >> >> Fe -1.486054 4.320769 20.787523 >> >> Fe 0.000000 1.746849 14.234800 >> >> Fe 1.486054 4.320769 14.234800 >> >> Fe -1.486054 4.320769 14.234800 >> >> Fe 2.998869 3.447345 9.113415 >> >> Fe 1.512816 0.873424 9.113415 >> >> Fe 4.484923 0.873424 9.113415 >> >> O 0.000000 0.000000 19.782055 >> >> O 0.000000 0.000000 3.566160 >> >> O 0.000000 0.000000 8.107948 >> >> O 0.000000 0.000000 15.240267 >> >> O 2.998869 1.731398 1.300869 >> >> O -0.000000 3.462796 22.047346 >> >> O -0.000000 3.462796 12.974977 >> >> O 2.998869 1.731398 10.373238 >> >> O 2.998869 3.294521 17.511161 >> >> O 1.645165 0.949836 17.511161 >> >> O 4.352574 0.949836 17.511161 >> >> O 0.000000 1.899672 5.837054 >> >> O 1.353705 4.244357 5.837054 >> >> O -1.353705 4.244357 5.837054 >> >> O 2.998869 3.580534 22.111857 >> >> O 1.397470 0.806830 22.111857 >> >> O 4.600268 0.806830 22.111857 >> >> O 0.000000 1.613659 1.236358 >> >> O 1.601399 4.387364 1.236358 >> >> O -1.601399 4.387364 1.236358 >> >> O 0.000000 1.613659 10.437749 >> >> O 1.601399 4.387364 10.437749 >> >> O -1.601399 4.387364 10.437749 >> >> O 2.998869 3.580534 12.910466 >> >> O 1.397470 0.806830 12.910466 >> >> O 4.600268 0.806830 12.910466 >> >> O 0.000000 5.134086 19.813669 >> >> O -1.447380 2.627150 19.813669 >> >> O 1.447380 2.627150 19.813669 >> >> O 2.998869 0.060107 3.534546 >> >> O 4.446249 2.567043 3.534546 >> >> O 1.551489 2.567043 3.534546 >> >> O 2.998869 0.060107 8.139561 >> >> O 4.446249 2.567043 8.139561 >> >> O 1.551489 2.567043 8.139561 >> >> O 0.000000 5.134086 15.208654 >> >> O -1.447380 2.627150 15.208654 >> >> O 1.447380 2.627150 15.208654 >> >> >> >> >> >> Dr. Sunil Kumar >> >> Ph.D (Chemical Engg. IIT Delhi) >> >> M.Tech (Chemical Engg. IIT Delhi) >> >> B.Tech (Chemical Engg. IET-CSJMU Kanpur) >> >> Scientist-C and Assistant Professor >> >> CSIR-National Metallurgical Laboratory Jamshedpur-831007 >> >> http://www.nmlindia.org/ >> >> https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra >> >> >> >> _______________________________________________ >> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> >> 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/20210204/f53e7f73/attachment-0001.html >> > >> > >> > ------------------------------ >> > >> > Message: 3 >> > Date: Thu, 4 Feb 2021 16:01:18 +0100 >> > From: Lorenzo Paulatto <[email protected]> >> > To: Quantum ESPRESSO users Forum <[email protected]> >> > Subject: Re: [QE-users] Iteration, nstep and multiple convergence >> > Message-ID: <[email protected]> >> > Content-Type: text/plain; charset="utf-8" >> > >> > Are you asking , why, after printing >> > A final scf calculation at the relaxed structure. >> > The G-vectors are recalculated for the final unit cell >> > Results may differ from those at the preceding step. >> > the code proceeds to do a final scf of the relaxed structure, >> > recalculating the G-vectors for the final unit cell? It is because the >> > results may differ from those at the preceding step. >> > >> > regards >> > -- >> > Lorenzo Paulatto - Paris >> > On Feb 4 2021, at 3:19 pm, Hemant Verma (M19PH015) <[email protected] >> > >> > wrote: >> >> Dear Developers and users >> >> >> >> I have a query regarding the iteration to achieve convergence and the >> >> option "nstep" in any calculation using QE. Are they same or different >> >> in their role? >> >> If they are different, please elaborate. >> >> In 'vc-relax' calculation we observe, from the output file, that the >> >> code runs several iterations and achieves convergence. However, it >> again >> >> starts iterations and achieves the convergence again. I am unable to >> >> understand why it keeps on achieving the convergence multiple times. >> >> Thank you in advance. >> >> >> >> Regards >> >> Hemant Verma >> >> IIT Jodhpur >> >> >> >> _______________________________________________ >> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> >> 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/20210204/9ece23f9/attachment-0001.html >> > >> > >> > ------------------------------ >> > >> > Message: 4 >> > Date: Thu, 4 Feb 2021 16:01:23 +0100 >> > From: Paolo Giannozzi <[email protected]> >> > To: Quantum ESPRESSO users Forum <[email protected]> >> > Subject: Re: [QE-users] Relax calculation of strontium hexaferrite >> > using QE >> > Message-ID: >> > <capmgbctrwnwaupcdu3an_f38voqruy08kyakchr3_a_xgss...@mail.gmail.com> >> > Content-Type: text/plain; charset="utf-8" >> > >> > On Thu, Feb 4, 2021 at 3:56 PM ABDELHAMID AIT M\'HID < >> > [email protected]> wrote: >> > >> > >> >> since ibrav=4, a and c seems to be bad description of cell parameters >> >> try >> >> to use celldm(1) (in bohr) and celldm(3) instead (read pw.x input >> >> description) >> >> >> > >> > using a and c is 100% equivalent to using celldm(1) and celldm(3), as >> long >> > as their values are correctly set in the correct units >> > >> > Paolo >> > -- >> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> > Univ. Udine, via delle Scienze 206, 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/20210204/dd59fa02/attachment-0001.html >> > >> > >> > ------------------------------ >> > >> > Message: 5 >> > Date: Thu, 4 Feb 2021 16:34:16 +0100 >> > From: Lorenzo Paulatto <[email protected]> >> > To: Quantum ESPRESSO users Forum <[email protected]> >> > Subject: Re: [QE-users] Relax calculation of strontium hexaferrite >> > using QE >> > Message-ID: <[email protected]> >> > Content-Type: text/plain; charset="utf-8" >> > >> > Converging the self-consistent field with DFT+U can be difficult. To >> > start, reduce mixing_beta (see manual), and also remove disk_io='high' >> > unless you have a reason to use it. Also, your values of the U >> parameters >> > seem to be arbitrary, if they are absurd it is very likely that SCF will >> > never converge, try to relax without the +U to begin, then find a first >> > approximation of U (by first principles or fitting some physical >> > parameter) and relax again >> > >> > -- >> > Lorenzo Paulatto - Paris >> > On Feb 2 2021, at 10:54 am, Dr. SUNIL KUMAR <[email protected]> >> wrote: >> >> Dear Developers and users of QE. >> >> I am struggling to optimize the structure of strontium hexaferrite >> durin >> >> relax calculation of DFT using QE as given in the following script and >> >> attached snapshot. It is taking too much time and send some unexpected >> >> error as >> >> >> >> convergence NOT achieved after 100 iterations: stoppingv >> >> or >> >> convergence NOT achieved after 200 iterations: stopping >> >> >> >> >> >> Can anyone suggest me any modification in the following script. >> >> I will be too much grateful. >> >> Thanks >> >> With regards >> >> SUNIL >> >> >> >> &CONTROL >> >> calculation = "relax" >> >> prefix = "espresso" >> >> tprnfor = .TRUE. >> >> tstress = .TRUE. >> >> wf_collect = .TRUE. >> >> verbosity = 'high' >> >> disk_io = 'high' >> >> forc_conv_thr = 1.00000e-03 >> >> nstep = 200 >> >> pseudo_dir = "/home/pseudopot" >> >> outdir = "./outdir" >> >> wfcdir = "./wfcdir" >> >> / >> >> >> >> &SYSTEM >> >> a = 5.99774e+00 >> >> c = 2.33482e+01 >> >> degauss = 1.00000e-02 >> >> ecutrho = 250 >> >> ecutwfc = 25 >> >> ibrav = 4 >> >> nat = 64 >> >> nspin = 2 >> >> ntyp = 3 >> >> occupations = "smearing" >> >> smearing = "gaussian" >> >> starting_magnetization(1) = 0.00000e+00 >> >> starting_magnetization(2) = 0.2 >> >> starting_magnetization(3) = 0.00000e+00 >> >> lda_plus_u = .true. >> >> lda_plus_u_kind = 0 >> >> Hubbard_U(2) = 4 >> >> Hubbard_J(1,1) = 0 >> >> Hubbard_J(2,2) = 1 >> >> >> >> / >> >> &ELECTRONS >> >> conv_thr = 1.00000e-06 >> >> electron_maxstep = 500 >> >> mixing_beta = 4.00000e-01 >> >> startingpot = "atomic" >> >> startingwfc = "atomic+random" >> >> >> >> / >> >> &IONS >> >> ion_dynamics = "bfgs" >> >> / >> >> >> >> &CELL >> >> / >> >> >> >> >> >> K_POINTS {automatic} >> >> 3 3 1 0 0 0 >> >> >> >> ATOMIC_SPECIES >> >> Sr 87.62000 Sr.pbe-nsp-van.UPF >> >> Fe 55.84500 Fe.pbe-nd-rrkjus.UPF >> >> O 15.99940 O.pbe-rrkjus.UPF >> >> >> >> ATOMIC_POSITIONS {angstrom} >> >> Sr -0.000000 3.462796 17.511161 >> >> Sr 2.998869 1.731398 5.837054 >> >> Fe 0.000000 0.000000 0.000000 >> >> Fe 0.000000 0.000000 11.674107 >> >> Fe 0.000000 0.000000 17.511161 >> >> Fe 0.000000 0.000000 5.837054 >> >> Fe 2.998869 1.731398 22.706489 >> >> Fe -0.000000 3.462796 0.641726 >> >> Fe -0.000000 3.462796 11.032382 >> >> Fe 2.998869 1.731398 12.315833 >> >> Fe 2.998869 1.731398 18.887702 >> >> Fe -0.000000 3.462796 4.460513 >> >> Fe -0.000000 3.462796 7.213594 >> >> Fe 2.998869 1.731398 16.134621 >> >> Fe 2.998869 3.447345 2.560692 >> >> Fe 1.512816 0.873424 2.560692 >> >> Fe 4.484923 0.873424 2.560692 >> >> Fe 0.000000 1.746849 20.787523 >> >> Fe 1.486054 4.320769 20.787523 >> >> Fe -1.486054 4.320769 20.787523 >> >> Fe 0.000000 1.746849 14.234800 >> >> Fe 1.486054 4.320769 14.234800 >> >> Fe -1.486054 4.320769 14.234800 >> >> Fe 2.998869 3.447345 9.113415 >> >> Fe 1.512816 0.873424 9.113415 >> >> Fe 4.484923 0.873424 9.113415 >> >> O 0.000000 0.000000 19.782055 >> >> O 0.000000 0.000000 3.566160 >> >> O 0.000000 0.000000 8.107948 >> >> O 0.000000 0.000000 15.240267 >> >> O 2.998869 1.731398 1.300869 >> >> O -0.000000 3.462796 22.047346 >> >> O -0.000000 3.462796 12.974977 >> >> O 2.998869 1.731398 10.373238 >> >> O 2.998869 3.294521 17.511161 >> >> O 1.645165 0.949836 17.511161 >> >> O 4.352574 0.949836 17.511161 >> >> O 0.000000 1.899672 5.837054 >> >> O 1.353705 4.244357 5.837054 >> >> O -1.353705 4.244357 5.837054 >> >> O 2.998869 3.580534 22.111857 >> >> O 1.397470 0.806830 22.111857 >> >> O 4.600268 0.806830 22.111857 >> >> O 0.000000 1.613659 1.236358 >> >> O 1.601399 4.387364 1.236358 >> >> O -1.601399 4.387364 1.236358 >> >> O 0.000000 1.613659 10.437749 >> >> O 1.601399 4.387364 10.437749 >> >> O -1.601399 4.387364 10.437749 >> >> O 2.998869 3.580534 12.910466 >> >> O 1.397470 0.806830 12.910466 >> >> O 4.600268 0.806830 12.910466 >> >> O 0.000000 5.134086 19.813669 >> >> O -1.447380 2.627150 19.813669 >> >> O 1.447380 2.627150 19.813669 >> >> O 2.998869 0.060107 3.534546 >> >> O 4.446249 2.567043 3.534546 >> >> O 1.551489 2.567043 3.534546 >> >> O 2.998869 0.060107 8.139561 >> >> O 4.446249 2.567043 8.139561 >> >> O 1.551489 2.567043 8.139561 >> >> O 0.000000 5.134086 15.208654 >> >> O -1.447380 2.627150 15.208654 >> >> O 1.447380 2.627150 15.208654 >> >> >> >> >> >> Dr. Sunil Kumar >> >> Ph.D (Chemical Engg. IIT Delhi) >> >> M.Tech (Chemical Engg. IIT Delhi) >> >> >> >> B.Tech (Chemical Engg. IET-CSJMU Kanpur) >> >> Scientist-C and Assistant Professor >> >> CSIR-National Metallurgical Laboratory Jamshedpur-831007 >> >> http://www.nmlindia.org/ >> >> >> >> https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra >> >> >> >> >> >> _______________________________________________ >> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> >> 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/20210204/5f745cf5/attachment-0001.html >> > >> > >> > ------------------------------ >> > >> > Message: 6 >> > Date: Thu, 4 Feb 2021 21:08:39 +0530 >> > From: "Dr. SUNIL KUMAR" <[email protected]> >> > To: Quantum ESPRESSO users Forum <[email protected]> >> > Subject: Re: [QE-users] Relax calculation of strontium hexaferrite >> > using QE >> > Message-ID: >> > <CADe9O7+4XugcwhX=qqweqq2ezgckjshzfq0bs_wktl_w-qo...@mail.gmail.com> >> > Content-Type: text/plain; charset="utf-8" >> > >> > Thankyou for your suggestions.. >> > i am too much grateful to you all >> > >> > Dr. Sunil Kumar >> > Ph.D (Chemical Engg. IIT Delhi) >> > M.Tech (Chemical Engg. IIT Delhi) >> > B.Tech (Chemical Engg. IET-CSJMU Kanpur) >> > Scientist-C and Assistant Professor >> > CSIR-National Metallurgical Laboratory Jamshedpur-831007 >> > http://www.nmlindia.org/ >> > https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra >> > >> > >> > >> > On Thu, Feb 4, 2021 at 9:04 PM Lorenzo Paulatto <[email protected]> >> wrote: >> > >> >> Converging the self-consistent field with DFT+U can be difficult. To >> >> start, reduce mixing_beta (see manual), and also remove disk_io='high' >> >> unless you have a reason to use it. Also, your values of the U >> >> parameters >> >> seem to be arbitrary, if they are absurd it is very likely that SCF >> will >> >> never converge, try to relax without the +U to begin, then find a first >> >> approximation of U (by first principles or fitting some physical >> >> parameter) >> >> and relax again >> >> >> >> -- >> >> Lorenzo Paulatto - Paris >> >> On Feb 2 2021, at 10:54 am, Dr. SUNIL KUMAR <[email protected]> >> >> wrote: >> >> >> >> Dear Developers and users of QE. >> >> I am struggling to optimize the structure of strontium hexaferrite >> durin >> >> relax calculation of DFT using QE as given in the following script and >> >> attached snapshot. It is taking too much time and send some unexpected >> >> error as >> >> >> >> convergence NOT achieved after 100 iterations: stoppingv >> >> or >> >> convergence NOT achieved after 200 iterations: stopping >> >> >> >> Can anyone suggest me any modification in the following script. >> >> I will be too much grateful. >> >> Thanks >> >> With regards >> >> SUNIL >> >> >> >> &CONTROL >> >> calculation = "relax" >> >> prefix = "espresso" >> >> tprnfor = .TRUE. >> >> tstress = .TRUE. >> >> wf_collect = .TRUE. >> >> verbosity = 'high' >> >> disk_io = 'high' >> >> forc_conv_thr = 1.00000e-03 >> >> nstep = 200 >> >> pseudo_dir = "/home/pseudopot" >> >> outdir = "./outdir" >> >> wfcdir = "./wfcdir" >> >> / >> >> >> >> &SYSTEM >> >> a = 5.99774e+00 >> >> c = 2.33482e+01 >> >> degauss = 1.00000e-02 >> >> ecutrho = 250 >> >> ecutwfc = 25 >> >> ibrav = 4 >> >> nat = 64 >> >> nspin = 2 >> >> ntyp = 3 >> >> occupations = "smearing" >> >> smearing = "gaussian" >> >> starting_magnetization(1) = 0.00000e+00 >> >> starting_magnetization(2) = 0.2 >> >> starting_magnetization(3) = 0.00000e+00 >> >> lda_plus_u = .true. >> >> lda_plus_u_kind = 0 >> >> Hubbard_U(2) = 4 >> >> Hubbard_J(1,1) = 0 >> >> Hubbard_J(2,2) = 1 >> >> >> >> / >> >> >> >> &ELECTRONS >> >> conv_thr = 1.00000e-06 >> >> electron_maxstep = 500 >> >> mixing_beta = 4.00000e-01 >> >> startingpot = "atomic" >> >> startingwfc = "atomic+random" >> >> >> >> / >> >> >> >> &IONS >> >> ion_dynamics = "bfgs" >> >> / >> >> >> >> &CELL >> >> / >> >> >> >> >> >> K_POINTS {automatic} >> >> 3 3 1 0 0 0 >> >> >> >> ATOMIC_SPECIES >> >> Sr 87.62000 Sr.pbe-nsp-van.UPF >> >> Fe 55.84500 Fe.pbe-nd-rrkjus.UPF >> >> O 15.99940 O.pbe-rrkjus.UPF >> >> >> >> ATOMIC_POSITIONS {angstrom} >> >> Sr -0.000000 3.462796 17.511161 >> >> Sr 2.998869 1.731398 5.837054 >> >> Fe 0.000000 0.000000 0.000000 >> >> Fe 0.000000 0.000000 11.674107 >> >> Fe 0.000000 0.000000 17.511161 >> >> Fe 0.000000 0.000000 5.837054 >> >> Fe 2.998869 1.731398 22.706489 >> >> Fe -0.000000 3.462796 0.641726 >> >> Fe -0.000000 3.462796 11.032382 >> >> Fe 2.998869 1.731398 12.315833 >> >> Fe 2.998869 1.731398 18.887702 >> >> Fe -0.000000 3.462796 4.460513 >> >> Fe -0.000000 3.462796 7.213594 >> >> Fe 2.998869 1.731398 16.134621 >> >> Fe 2.998869 3.447345 2.560692 >> >> Fe 1.512816 0.873424 2.560692 >> >> Fe 4.484923 0.873424 2.560692 >> >> Fe 0.000000 1.746849 20.787523 >> >> Fe 1.486054 4.320769 20.787523 >> >> Fe -1.486054 4.320769 20.787523 >> >> Fe 0.000000 1.746849 14.234800 >> >> Fe 1.486054 4.320769 14.234800 >> >> Fe -1.486054 4.320769 14.234800 >> >> Fe 2.998869 3.447345 9.113415 >> >> Fe 1.512816 0.873424 9.113415 >> >> Fe 4.484923 0.873424 9.113415 >> >> O 0.000000 0.000000 19.782055 >> >> O 0.000000 0.000000 3.566160 >> >> O 0.000000 0.000000 8.107948 >> >> O 0.000000 0.000000 15.240267 >> >> O 2.998869 1.731398 1.300869 >> >> O -0.000000 3.462796 22.047346 >> >> O -0.000000 3.462796 12.974977 >> >> O 2.998869 1.731398 10.373238 >> >> O 2.998869 3.294521 17.511161 >> >> O 1.645165 0.949836 17.511161 >> >> O 4.352574 0.949836 17.511161 >> >> O 0.000000 1.899672 5.837054 >> >> O 1.353705 4.244357 5.837054 >> >> O -1.353705 4.244357 5.837054 >> >> O 2.998869 3.580534 22.111857 >> >> O 1.397470 0.806830 22.111857 >> >> O 4.600268 0.806830 22.111857 >> >> O 0.000000 1.613659 1.236358 >> >> O 1.601399 4.387364 1.236358 >> >> O -1.601399 4.387364 1.236358 >> >> O 0.000000 1.613659 10.437749 >> >> O 1.601399 4.387364 10.437749 >> >> O -1.601399 4.387364 10.437749 >> >> O 2.998869 3.580534 12.910466 >> >> O 1.397470 0.806830 12.910466 >> >> O 4.600268 0.806830 12.910466 >> >> O 0.000000 5.134086 19.813669 >> >> O -1.447380 2.627150 19.813669 >> >> O 1.447380 2.627150 19.813669 >> >> O 2.998869 0.060107 3.534546 >> >> O 4.446249 2.567043 3.534546 >> >> O 1.551489 2.567043 3.534546 >> >> O 2.998869 0.060107 8.139561 >> >> O 4.446249 2.567043 8.139561 >> >> O 1.551489 2.567043 8.139561 >> >> O 0.000000 5.134086 15.208654 >> >> O -1.447380 2.627150 15.208654 >> >> O 1.447380 2.627150 15.208654 >> >> >> >> >> >> Dr. Sunil Kumar >> >> Ph.D (Chemical Engg. IIT Delhi) >> >> M.Tech (Chemical Engg. IIT Delhi) >> >> B.Tech (Chemical Engg. IET-CSJMU Kanpur) >> >> Scientist-C and Assistant Professor >> >> CSIR-National Metallurgical Laboratory Jamshedpur-831007 >> >> http://www.nmlindia.org/ >> >> https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra >> >> >> >> _______________________________________________ >> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> >> users mailing list [email protected] >> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> >> _______________________________________________ >> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> >> 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/20210204/7fa597a8/attachment-0001.html >> > >> > >> > ------------------------------ >> > >> > Message: 7 >> > Date: Thu, 4 Feb 2021 22:06:44 +0530 >> > From: "Hemant Verma (M19PH015)" <[email protected]> >> > To: Quantum ESPRESSO users Forum <[email protected]> >> > Subject: Re: [QE-users] Iteration, nstep and multiple convergence >> > Message-ID: >> > <cajohbneasqmhnhpa0sefb9qnwee41fr0gcwjsx+oe89p+au...@mail.gmail.com> >> > Content-Type: text/plain; charset="utf-8" >> > >> > Dear Dr. Paulatto, >> > >> > Thank you for your prompt response. Can you suggest any reference >> material >> > to read in detail regarding this? >> > >> > Regards >> > Hemant >> > >> > On Thu, Feb 4, 2021 at 8:31 PM Lorenzo Paulatto <[email protected]> >> wrote: >> > >> >> Are you asking , why, after printing >> >> A final scf calculation at the relaxed structure. >> >> The G-vectors are recalculated for the final unit cell >> >> Results may differ from those at the preceding step. >> >> the code proceeds to do a final scf of the relaxed structure, >> >> recalculating the G-vectors for the final unit cell? It is because the >> >> results may differ from those at the preceding step. >> >> >> >> regards >> >> -- >> >> Lorenzo Paulatto - Paris >> >> On Feb 4 2021, at 3:19 pm, Hemant Verma (M19PH015) < >> [email protected]> >> >> wrote: >> >> >> >> Dear Developers and users >> >> >> >> I have a query regarding the iteration to achieve convergence and the >> >> option "nstep" in any calculation using QE. Are they same or different >> >> in their role? >> >> If they are different, please elaborate. >> >> In 'vc-relax' calculation we observe, from the output file, that the >> >> code >> >> runs several iterations and achieves convergence. However, it again >> >> starts >> >> iterations and achieves the convergence again. I am unable to >> understand >> >> why it keeps on achieving the convergence multiple times. >> >> Thank you in advance. >> >> >> >> Regards >> >> Hemant Verma >> >> IIT Jodhpur >> >> _______________________________________________ >> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> >> users mailing list [email protected] >> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> >> _______________________________________________ >> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> >> 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/20210204/c3df2aec/attachment-0001.html >> > >> > >> > ------------------------------ >> > >> > Message: 8 >> > Date: Thu, 4 Feb 2021 19:58:52 +0100 >> > From: Lorenzo Paulatto <[email protected]> >> > To: Quantum ESPRESSO users Forum <[email protected]> >> > Subject: Re: [QE-users] Iteration, nstep and multiple convergence >> > Message-ID: <[email protected]> >> > Content-Type: text/plain; charset="utf-8" >> > >> > It is more or less explained here: >> > https://www.quantum-espresso.org/resources/faq/self-consistency#6.11 >> > >> > -- >> > Lorenzo Paulatto - Paris >> > On Feb 4 2021, at 5:36 pm, Hemant Verma (M19PH015) <[email protected] >> > >> > wrote: >> >> Dear Dr. Paulatto, >> >> >> >> Thank you for your prompt response. Can you suggest any reference >> >> material to read in detail regarding this? >> >> >> >> Regards >> >> Hemant >> >> >> >> >> >> >> >> On Thu, Feb 4, 2021 at 8:31 PM Lorenzo Paulatto <[email protected] >> >> (mailto:[email protected])> wrote: >> >> > Are you asking , why, after printing >> >> > A final scf calculation at the relaxed structure. >> >> > The G-vectors are recalculated for the final unit cell >> >> > Results may differ from those at the preceding step. >> >> > the code proceeds to do a final scf of the relaxed structure, >> >> recalculating the G-vectors for the final unit cell? It is because the >> >> results may differ from those at the preceding step. >> >> > >> >> > regards >> >> > -- >> >> > Lorenzo Paulatto - Paris >> >> > >> >> > On Feb 4 2021, at 3:19 pm, Hemant Verma (M19PH015) >> >> <[email protected] (mailto:[email protected])> wrote: >> >> > > Dear Developers and users >> >> > > >> >> > > I have a query regarding the iteration to achieve convergence and >> >> the option "nstep" in any calculation using QE. Are they same or >> >> different in their role? >> >> > > If they are different, please elaborate. >> >> > > In 'vc-relax' calculation we observe, from the output file, that >> the >> >> code runs several iterations and achieves convergence. However, it >> >> again starts iterations and achieves the convergence again. I am >> >> unable to understand why it keeps on achieving the convergence >> >> multiple times. >> >> > > Thank you in advance. >> >> > > >> >> > > Regards >> >> > > Hemant Verma >> >> > > IIT Jodhpur >> >> > > >> >> > > _______________________________________________ >> >> > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu >> >> (http://www.max-centre.eu)) >> >> > > users mailing list [email protected] >> >> (mailto:[email protected]) >> >> > > https://lists.quantum-espresso.org/mailman/listinfo/users >> >> > >> >> > _______________________________________________ >> >> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu >> >> (http://www.max-centre.eu)) >> >> > users mailing list [email protected] >> >> (mailto:[email protected]) >> >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> >> >> >> _______________________________________________ >> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> >> 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/20210204/d0cb392a/attachment-0001.html >> > >> > >> > ------------------------------ >> > >> > Message: 9 >> > Date: Fri, 05 Feb 2021 10:33:15 +0100 >> > From: Guido Fratesi <[email protected]> >> > To: [email protected] >> > Subject: [QE-users] Converging SCF for adsorbed molecules with EXX >> > Message-ID: <[email protected]> >> > Content-Type: text/plain; charset=utf-8; format=flowed >> > >> > Dear all, >> > >> > I'm running a calculation for phthalocyanines on Al surface. On top of >> > the standard PBE calculation (that exposed no difficulty), I would like >> > to run a SCF with PBE0. >> > >> > For the molecule in the gas phase, the PBE0-SCF also went smoothly and I >> > recover literature results for the energy levels. >> > >> > However, for the molecule adsorbed on 5 layers of Al(001), the SCF loop >> > (phi-psi) is not converging. At least, "dexx" fluctuates around 0.002Ry >> > for more than 10 iterations. In another run with 3 layers, no progress >> > is made after 30 iterations, and sometimes (say 1/10) also the phi-scf >> > loop is not converging after several iterations. >> > >> > I switched to NCPP for the EXX calculation and kept the "m-p" smearing >> > as used for the surface, with nqx=1 for EXX. Part of the input is below, >> > full I/O can be retrieved at: >> > >> https://drive.google.com/drive/folders/1yTYWGrfWFUTcSkl_pXYzbOVYT9dsrXim?usp=sharing >> > >> > To be noticed that the molecule (here, AlPh) may be spin-polarized (one >> > electron in a pi orbital, in the gas phase) or not depending on the >> > interaction with the substrate... Here I'm looking first to a >> > spin-compensated case. >> > >> > Thank you for your help, >> > >> > Guido >> > >> > >> > &CONTROL >> > ? calculation = 'scf' ... >> > / >> > &SYSTEM >> > ? ibrav = 6 >> > ? a=14.2751509299088549285 >> > ? c=22.0 >> > ? nat = 182 >> > ? ntyp = 4 >> > ? ecutwfc = 70 >> > ? ecutrho = 280 >> > ? occupations = "smearing", >> > ? smearing??? = "m-p", >> > ? degauss???? = 0.02D0, >> > ? vdw_corr='grimme-d3' >> > ? input_dft='PBE0' >> > ? nqx1=1, ? nqx2=1, ? nqx3=1 >> > / >> > &ELECTRONS >> > ? conv_thr??? = 1.0d-7 >> > ??? mixing_mode = "local-TF" >> > ??? mixing_beta = 0.7 >> > / >> > ATOMIC_SPECIES >> > C 12.0 C.0.0.UPF >> > H? 1.0 H.nc2.UPF >> > N 14.0 N.nc2.0.0.UPF >> > Al 26? Al.vbc.UPF >> > ATOMIC_POSITIONS {angstrom} >> > >> > >> > -- >> > Guido Fratesi >> > >> > Dipartimento di Fisica >> > Universita` degli Studi di Milano >> > Via Celoria 16, 20133 Milano, Italy >> > >> > >> > >> > ------------------------------ >> > >> > Subject: Digest Footer >> > >> > _______________________________________________ >> > users mailing list >> > [email protected] >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> > ------------------------------ >> > >> > End of users Digest, Vol 163, Issue 5 >> > ************************************* >> > >> >> >> Mayuri Bora >> INSPIRE Fellow >> Advanced Functional Material Laboratory >> Tezpur University >> Napaam >> http://www.tezu.ernet.in/afml/ >> >> >> * * * D I S C L A I M E R * * * >> This e-mail may contain privileged information and is intended solely for >> the individual named. If you are not the named addressee you should not >> disseminate, distribute or copy this e-mail. Please notify the sender >> immediately by e-mail if you have received this e-mail in error and destroy >> it from your system. Though considerable effort has been made to deliver >> error free e-mail messages but it can not be guaranteed to be secure or >> error-free as information could be intercepted, corrupted, lost, destroyed, >> delayed, or may contain viruses. The recipient must verify the integrity of >> this e-mail message. >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> 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 206, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> 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 206, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
