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
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