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

Fri Feb 5 17:24:23 CET 2021

Anyway: in this case there is no symmetry so my explanation does not apply.
The cell is however 3D, so the k-point grid should also be 3D, not 2D. A
more sensible k-point grid like e.g. 27 27 27 0 0 0 seems to yield no error.

Paolo

On Fri, Feb 5, 2021 at 5:07 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> It's something different: in noncubic materials, the LO-TO splitting may
> depend upon the direction of q=>0. I am not sure tetrahedra can deal with
> that peculiar case.
>
> Paolo
>
>
> On Fri, Feb 5, 2021 at 5:04 PM Lorenzo Paulatto <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 Do you think it is obsolete?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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>> > 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>
>> > 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 --------------
>> > An HTML attachment was scrubbed...
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>> > <
>> 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" <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 --------------
>> > An HTML attachment was scrubbed...
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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 --------------
>> > An HTML attachment was scrubbed...
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>> 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 <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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>> > <
>> 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>
>> > 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 --------------
>> > An HTML attachment was scrubbed...
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>> 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>
>> > 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...
>> > 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>
>> > 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
>> 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
>>
>>
>>
>> --
>> 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
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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