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

Fri Feb 5 17:03:42 CET 2021

> 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 Do you think it is obsolete?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 (mailto: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 (mailto: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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> > > > 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)" <verma.12 at iitj.ac.in (mailto:verma.12 at iitj.ac.in)>
> > > > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org (mailto: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 (mailto: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 --------------
> > > > An HTML attachment was scrubbed...
> > > > URL:
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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 (mailto:a.aitmhid at edu.umi.ac.ma)>
> > > > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org (mailto: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 (mailto: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 (mailto: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 (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
> > > > -------------- next part --------------
> > > > An HTML attachment was scrubbed...
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> > > >
> > > > ------------------------------
> > > >
> > > > Message: 3
> > > > Date: Thu, 4 Feb 2021 16:01:18 +0100
> > > > From: Lorenzo Paulatto <paulatz at gmail.com (mailto:paulatz at gmail.com)>
> > > > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org (mailto: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 (mailto: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 (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
> > > >
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> > > >
> > > > ------------------------------
> > > >
> > > > Message: 4
> > > > Date: Thu, 4 Feb 2021 16:01:23 +0100
> > > > From: Paolo Giannozzi <p.giannozzi at gmail.com (mailto:p.giannozzi at gmail.com)>
> > > > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org (mailto: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 (mailto: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 (mailto: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
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> > > >
> > > > ------------------------------
> > > >
> > > > Message: 5
> > > > Date: Thu, 4 Feb 2021 16:34:16 +0100
> > > > From: Lorenzo Paulatto <paulatz at gmail.com (mailto:paulatz at gmail.com)>
> > > > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org (mailto: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 (mailto: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 (mailto: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 (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
> > > >
> > > > -------------- 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" <suniliitd14 at gmail.com (mailto:suniliitd14 at gmail.com)>
> > > > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org (mailto: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 (mailto: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 (mailto: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 (mailto: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 (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
> > > > -------------- 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)" <verma.12 at iitj.ac.in (mailto:verma.12 at iitj.ac.in)>
> > > > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org (mailto:users at lists.quantum-espresso.org)>
> > > > Subject: Re: [QE-users] Iteration, nstep and multiple convergence
> > > > Message-ID:
> > > > <CAJoHbNeaSQmhnhpa0Sefb9qNwEE41fR0gCWJsX+Oe89P+AUmmA at mail.gmail.com (mailto:CAJoHbNeaSQmhnhpa0Sefb9qNwEE41fR0gCWJsX%2BOe89P%2BAUmmA 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 (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
> > > > -------------- next part --------------
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> > > > 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 <paulatz at gmail.com (mailto:paulatz at gmail.com)>
> > > > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org (mailto: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 (mailto: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 (mailto: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)
> > > >> (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) (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)
> > > >> (http://www.max-centre.eu))
> > > >> > > users mailing list users at lists.quantum-espresso.org (mailto: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)
> > > >> (http://www.max-centre.eu))
> > > >> > users mailing list users at lists.quantum-espresso.org (mailto:users at lists.quantum-espresso.org)
> > > >> (mailto:users at lists.quantum-espresso.org)
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> > > >>
> > > >>
> > > >> _______________________________________________
> > > >> 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)
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> > > >
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> > > >
> > > > ------------------------------
> > > >
> > > > Message: 9
> > > > Date: Fri, 05 Feb 2021 10:33:15 +0100
> > > > From: Guido Fratesi <guido.fratesi at unimi.it (mailto:guido.fratesi at unimi.it)>
> > > > To: users at lists.quantum-espresso.org (mailto: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 (mailto: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 (mailto: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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> > >
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> >
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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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