[QE-users] users Digest, Vol 163, Issue 5

Fri Feb 5 17:07:56 CET 2021

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 <paulatz at gmail.com> 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 Do you think it is obsolete?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 <p.giannozzi at gmail.com> 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 <paulatz at gmail.com> 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 <mayu219 at tezu.ernet.in> 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
>
>
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> >
> > 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)" <verma.12 at iitj.ac.in>
> > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> > Subject: [QE-users] Iteration, nstep and multiple convergence
> > Message-ID:
> > <CAJoHbNf38q=uJ-RV=E_fJuLdEfAGnwz2Y6RHZjyUM0pzZCvbCA at 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 --------------
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> >
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Thu, 4 Feb 2021 15:55:42 +0100
> > From: "ABDELHAMID AIT M\\'HID" <a.aitmhid at edu.umi.ac.ma>
> > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] Relax calculation of strontium hexaferrite
> > using QE
> > Message-ID:
> > <CAC1VTbRgqT9beX1JSrsSmeXyciSO=7HOLhdMK5cTLxyXaZG35g at 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 <suniliitd14 at gmail.com> 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 users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> > -------------- next part --------------
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> >
> >
> > ------------------------------
> >
> > Message: 3
> > Date: Thu, 4 Feb 2021 16:01:18 +0100
> > From: Lorenzo Paulatto <paulatz at gmail.com>
> > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] Iteration, nstep and multiple convergence
> > Message-ID: <BB1C6931-95FB-4051-8E75-6A63400DD4D3 at getmailspring.com>
> > 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) <verma.12 at iitj.ac.in>
> > 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 users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> > -------------- next part --------------
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> >
> >
> > ------------------------------
> >
> > Message: 4
> > Date: Thu, 4 Feb 2021 16:01:23 +0100
> > From: Paolo Giannozzi <p.giannozzi at gmail.com>
> > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] Relax calculation of strontium hexaferrite
> > using QE
> > Message-ID:
> > <CAPMgbCtrwNwauPcdu3An_f38VoqRUY08kyAKCHr3_a_XgSSanQ at mail.gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > On Thu, Feb 4, 2021 at 3:56 PM ABDELHAMID AIT M\'HID <
> > a.aitmhid at edu.umi.ac.ma> 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 --------------
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> >
> >
> > ------------------------------
> >
> > Message: 5
> > Date: Thu, 4 Feb 2021 16:34:16 +0100
> > From: Lorenzo Paulatto <paulatz at gmail.com>
> > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] Relax calculation of strontium hexaferrite
> > using QE
> > Message-ID: <D6C4DD37-4274-4EE5-8BCF-32CAD7339162 at getmailspring.com>
> > 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 <suniliitd14 at gmail.com>
> 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 users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
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> >
> >
> > ------------------------------
> >
> > Message: 6
> > Date: Thu, 4 Feb 2021 21:08:39 +0530
> > From: "Dr. SUNIL KUMAR" <suniliitd14 at gmail.com>
> > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] Relax calculation of strontium hexaferrite
> > using QE
> > Message-ID:
> > <CADe9O7+4XugcwhX=QQwEqQ2EZGckJSHZfQ0BS_WktL_W-QOsiA at 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 <paulatz at gmail.com>
> 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 <suniliitd14 at gmail.com>
> >> 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 users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> >> users mailing list users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> > -------------- next part --------------
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> >
> >
> > ------------------------------
> >
> > Message: 7
> > Date: Thu, 4 Feb 2021 22:06:44 +0530
> > From: "Hemant Verma (M19PH015)" <verma.12 at iitj.ac.in>
> > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] Iteration, nstep and multiple convergence
> > Message-ID:
> > <CAJoHbNeaSQmhnhpa0Sefb9qNwEE41fR0gCWJsX+Oe89P+AUmmA at 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 <paulatz at gmail.com>
> 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) <verma.12 at iitj.ac.in
> >
> >> 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 users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> >> users mailing list users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
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> > <
> 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 <paulatz at gmail.com>
> > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] Iteration, nstep and multiple convergence
> > Message-ID: <2D86ED9B-17E5-4437-BDD5-2F546859606B at getmailspring.com>
> > 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) <verma.12 at iitj.ac.in>
> > 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 <paulatz at gmail.com
> >> (mailto:paulatz at gmail.com)> 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)
> >> <verma.12 at iitj.ac.in (mailto:verma.12 at iitj.ac.in)> 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 users at lists.quantum-espresso.org
> >> (mailto:users at lists.quantum-espresso.org)
> >> > > 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 users at lists.quantum-espresso.org
> >> (mailto:users at lists.quantum-espresso.org)
> >> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >>
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> >> users mailing list users at lists.quantum-espresso.org
> >> 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 <guido.fratesi at unimi.it>
> > To: users at lists.quantum-espresso.org
> > Subject: [QE-users] Converging SCF for adsorbed molecules with EXX
> > Message-ID: <5830de7f-07a7-279b-3cb0-d964664c8565 at unimi.it>
> > 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
> > users at lists.quantum-espresso.org
> > 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/
>
>
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> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 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 users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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-- 
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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