[Pw_forum] Full LDA+U calculation on orbitals with different orbital angular momentum l
simone marocchi
simone.roz at gmail.com
Sat Jun 7 14:17:31 CEST 2014
Dears
Giuseppe Mattioli,
Matteo Cococcioni,
Mehmet Topsakal,
Suza W,
Thanks to all of you ! I will try to give a general opinion to your
suggestions. I read the article suggested by Giuseppe and Matteo, it seems
to me just what I needed so I am looking forward to try it. I and my
collaborators are trying to run the same calculations both on QE and WIEN2K
in order to compare the results, unfortunately WIEN2K is a full electron
code and is too computational demanding for extensive tests (do not talk
about non-collinear ). I join to the legitimate question raised by Suza
because at the moment I can not give any answers.
Thanks again for the nice working you are doing on QE developing, I wish I
could give my contribution in the future
Best regards,
Simone
2014-06-06 12:00 GMT+02:00 <pw_forum-request at pwscf.org>:
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> Today's Topics:
>
> 1. QE capabilities Inquiry (chad mckee)
> 2. Re: Fwd: Full LDA+U calculation on orbitals with different
> orbital angular momentum l (Giuseppe Mattioli)
> 3. Re: Fwd: Full LDA+U calculation on orbitals with different
> orbital angular momentum l (Matteo Cococcioni)
> 4. Problem in VC-relaxation with fixed atomic positions
> (Marcos Ver?ssimo Alves)
> 5. Re: Problem in VC-relaxation with fixed atomic positions
> (Arles V. Gil Rebaza)
> 6. QE v5.1 problem with projwfc.x when using rVV10 functional
> (Jin Chang)
> 7. Re: Problem in VC-relaxation with fixed atomic positions
> (Marcos Ver?ssimo Alves)
> 8. Re: how to judge movement of HOMO and LUMO (Rajdeep Banerjee)
> 9. help (Anik Shrivastava)
> 10. Re: Fwd: Full LDA+U calculation on orbitals with different
> orbital angular momentum l (Mehmet Topsakal)
> 11. Re: QE v5.1 problem with projwfc.x when using rVV10
> functional (Lorenzo Paulatto)
> 12. R: Fermi energy (DELLACA' Valentina (CRF))
> 13. Re: Fwd: Full LDA+U calculation on orbitals with different
> orbital angular momentum l (Suza W)
> 14. Re: Problem in VC-relaxation with fixed atomic positions
> (N. Plugaru)
> 15. Re: Problem in VC-relaxation with fixed atomic positions
> (N. Plugaru)
> 16. xcrysden (Tommaso Francese)
> 17. Re: xcrysden (Tone Kokalj)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 5 Jun 2014 08:35:49 -0700 (PDT)
> From: chad mckee <chadm_ at yahoo.com>
> Subject: [Pw_forum] QE capabilities Inquiry
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Message-ID:
> <1401982549.74398.YahooMailNeo at web124903.mail.ne1.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello,
>
> I?m interested in computing anharmonic corrections to hydrogen
> stretching frequencies on various transition metal oxide surfaces, and
> have been looking around for software that will do this.? Can anyone tell
> me if the QE software
> suite is capable of performing such calculations?
> ?
> Thanks,
>
> Chad
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> ------------------------------
>
> Message: 2
> Date: Thu, 5 Jun 2014 18:10:30 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Subject: Re: [Pw_forum] Fwd: Full LDA+U calculation on orbitals with
> different orbital angular momentum l
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <201406051810.30922.giuseppe.mattioli at ism.cnr.it>
> Content-Type: Text/Plain; charset="utf-8"
>
>
> Dear Simone
> AFAIK the DFT+U+V method (which permits to apply different U corrections
> on different l channels, see, e.g., Himmetoglu, et al.; Int. J. Quantum
> Chem.
> 2014, 114, 14) should be available soon. Maybe Nicola and Matteo can
> provide better information, if they read this post...
> HTH
> Giuseppe
>
> On Wednesday 04 June 2014 16:30:35 simone marocchi wrote:
> > Dear QE users,
> > I am studying an organic complex with rare earth
> > metals (only collinear case, without spin-orbit coupling at the moment).
> > Some articles, as for example:
> >
> > PRB 75, 045114 (2007)
> > ACS Nano, 2014, 8 (5), pp 4662?4671
> >
> > indicate that for a correct description of the rare-earth compounds
> > could be necessary to apply the Hubbard-U corrections both on the f and
> > d electrons of the same atom. If I have understood correctly, now the
> pw.x
> > code can apply
> > the Hubbard correction only on the electrons with the maximum l of each
> > atomic species (for example, in the rare-earths case the f electrons)
> >
> > In my output is written the line
> >
> > "full LDA+U calculation, Hubbard_lmax = 3"
> >
> > I would like to know if it is possible to modify the code in order to
> > enable the Hubbard corrections separately, both on the d and f electrons
> > (with different values of U and J, overall 4 parameters).
> >
> > Approximately, how much effort would require such change ?
> >
> >
> > Thanks for any help,
> > Regards
> >
> > --
> > Simone Marocchi
> >
> > S3 Center, Istituto Nanoscienze, CNR
> > via Campi 213/A, 41125, Modena, Italy
> > Tel: +39 0592055585; Skype: jacobi84
> > URL: http://www.nano.cnr.it
>
>
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> ********************************************************
>
> Giuseppe Mattioli
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> v. Salaria Km 29,300 - C.P. 10
> I 00015 - Monterotondo Stazione (RM)
> Tel + 39 06 90672836 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
> http://www.ism.cnr.it/english/staff/mattiolig
> ResearcherID: F-6308-2012
>
>
>
> ------------------------------
>
> Message: 3
> Date: Thu, 5 Jun 2014 23:10:13 +0200
> From: Matteo Cococcioni <matteo at umn.edu>
> Subject: Re: [Pw_forum] Fwd: Full LDA+U calculation on orbitals with
> different orbital angular momentum l
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAMZASgFaR2oYqq90BVxv53J52POFeTeMekfKEkxmHCU9nhuxwQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Simone and Giuseppe,
>
> yes I can confirm that the +U+V code should become available soon. We are
> (still) working on the porting but it should not take too long.
>
> Best,
>
> Matteo
>
>
>
>
> On Thu, Jun 5, 2014 at 6:10 PM, Giuseppe Mattioli <
> giuseppe.mattioli at ism.cnr.it> wrote:
>
> >
> > Dear Simone
> > AFAIK the DFT+U+V method (which permits to apply different U corrections
> > on different l channels, see, e.g., Himmetoglu, et al.; Int. J. Quantum
> > Chem.
> > 2014, 114, 14) should be available soon. Maybe Nicola and Matteo can
> > provide better information, if they read this post...
> > HTH
> > Giuseppe
> >
> > On Wednesday 04 June 2014 16:30:35 simone marocchi wrote:
> > > Dear QE users,
> > > I am studying an organic complex with rare earth
> > > metals (only collinear case, without spin-orbit coupling at the
> moment).
> > > Some articles, as for example:
> > >
> > > PRB 75, 045114 (2007)
> > > ACS Nano, 2014, 8 (5), pp 4662?4671
> > >
> > > indicate that for a correct description of the rare-earth compounds
> > > could be necessary to apply the Hubbard-U corrections both on the f and
> > > d electrons of the same atom. If I have understood correctly, now the
> > pw.x
> > > code can apply
> > > the Hubbard correction only on the electrons with the maximum l of each
> > > atomic species (for example, in the rare-earths case the f electrons)
> > >
> > > In my output is written the line
> > >
> > > "full LDA+U calculation, Hubbard_lmax = 3"
> > >
> > > I would like to know if it is possible to modify the code in order to
> > > enable the Hubbard corrections separately, both on the d and f
> electrons
> > > (with different values of U and J, overall 4 parameters).
> > >
> > > Approximately, how much effort would require such change ?
> > >
> > >
> > > Thanks for any help,
> > > Regards
> > >
> > > --
> > > Simone Marocchi
> > >
> > > S3 Center, Istituto Nanoscienze, CNR
> > > via Campi 213/A, 41125, Modena, Italy
> > > Tel: +39 0592055585; Skype: jacobi84
> > > URL: http://www.nano.cnr.it
> >
> >
> > ********************************************************
> > - Article premier - Les hommes naissent et demeurent
> > libres et ?gaux en droits. Les distinctions sociales
> > ne peuvent ?tre fond?es que sur l'utilit? commune
> > - Article 2 - Le but de toute association politique
> > est la conservation des droits naturels et
> > imprescriptibles de l'homme. Ces droits sont la libert?,
> > la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> > ********************************************************
> >
> > Giuseppe Mattioli
> > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> > v. Salaria Km 29,300 - C.P. 10
> > I 00015 - Monterotondo Stazione (RM)
> > Tel + 39 06 90672836 - Fax +39 06 90672316
> > E-mail: <giuseppe.mattioli at ism.cnr.it>
> > http://www.ism.cnr.it/english/staff/mattiolig
> > ResearcherID: F-6308-2012
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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>
> Message: 4
> Date: Thu, 5 Jun 2014 21:40:17 -0300
> From: Marcos Ver?ssimo Alves <marcos.verissimo.alves at gmail.com>
> Subject: [Pw_forum] Problem in VC-relaxation with fixed atomic
> positions
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAOm7q=BVJf=
> tegkEkAep2PwizdUsSGAAQ2LhoHmEE9GTiH-JvQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi all,
>
> I am trying to perform a cell optimization for graphene in which I would
> like to fix the atomic positions so as to have arbitrary bond lengths, and
> see what happens to the in-plane cell vectors. Thus I would like to keep
> the atomic positions fixed and let the in-plane cell vectors change.
>
> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically) fixing
> atomic positions (specified in Angstrom) with "0 0 0" after the cartesian
> coordinates. The problem is, the coordinates do not remain fixed during the
> cell optimization:
>
> ATOMIC_POSITIONS (angstrom)
> C 0.000000000 0.000000000 7.000000000 0 0 0
> C 1.508583432 0.000000000 7.000000000 0 0 0
> --
> ATOMIC_POSITIONS (angstrom)
> C 0.000000000 0.000000000 7.000000000 0 0 0
> C 1.553137965 0.000000000 7.000000000 0 0 0
> --
> ATOMIC_POSITIONS (angstrom)
> C 0.000000000 0.000000000 7.000000000 0 0 0
> C 1.583982256 0.000000000 7.000000000 0 0 0
> --
> ATOMIC_POSITIONS (angstrom)
> C 0.000000000 0.000000000 7.000000000 0 0 0
> C 1.592677072 0.000000000 7.000000000 0 0 0
> --
> ATOMIC_POSITIONS (angstrom)
> C 0.000000000 0.000000000 7.000000000 0 0 0
> C 1.597484048 0.000000000 7.000000000 0 0 0
> --
> ATOMIC_POSITIONS (angstrom)
> C 0.000000000 0.000000000 7.000000000 0 0 0
> C 1.599092143 0.000000000 7.000000000 0 0 0
> --
> ATOMIC_POSITIONS (angstrom)
> C 0.000000000 0.000000000 7.000000000 0 0 0
> C 1.598936919 0.000000000 7.000000000 0 0 0
> --
> ATOMIC_POSITIONS (angstrom)
> C 0.000000000 0.000000000 7.000000000 0 0 0
> C 1.598936919 0.000000000 7.000000000 0 0 0
>
> My input is as follows:
>
> &control
> calculation='vc-relax'
> restart_mode='from_scratch',
> prefix='graphene',
> pseudo_dir = '/home/mverissi/pseudos_espresso',
> outdir='./'
> /
> &system
> ibrav=0,
> celldm(1)=4.073139044,
> nat=2,
> ntyp=1,
> nspin = 1,
> ecutwfc = 28.0,
> ecutrho = 252.0,
> occupations='smearing',
> smearing='methfessel-paxton',
> degauss=0.001,
> nbnd=10,
> /
> &electrons
> conv_thr = 1.0e-9,
> mixing_beta = 0.7
> /
> &ions
> ion_dynamics='bfgs'
> /
> &cell
> cell_dynamics = 'bfgs',
> cell_dofree = '2Dxy',
> /
> ATOMIC_SPECIES
> C 12.0107 C.pbe-rrkjus.UPF
> ATOMIC_POSITIONS {angstrom}
> C 0.0 0.0 7.0 0 0 0
> C 1.42 0.0 7.0 0 0 0
> K_POINTS {automatic}
> 24 24 1 0 0 0
> CELL_PARAMETERS {alat}
> 0.866025404 0.5 0.0
> 0.866025404 -0.5 0.0
> 0.000000000 0.0 6.0
>
> Am I making some silly mistake here? The version of Espresso in use is
> 5.0.2. Sorry if this has already come up, but I couldn't find anything
> similar to my problem.
>
> Best regards,
>
> Marcos
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> ------------------------------
>
> Message: 5
> Date: Thu, 5 Jun 2014 21:55:11 -0300
> From: "Arles V. Gil Rebaza" <arvifis at gmail.com>
> Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic
> positions
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CABEdBFOafSqFHHARNReeyZt4hJnP6Ewet8iWcPM5NUnuAjHEQw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that there
> are some mistakes... you are using a square 2D lattice and not a hexagonal
> one.
>
> Best
>
> PhD. Arles V. Gil Rebaza
> Instituto de F?sica La Plata
> La Plata - Argentina
>
>
> 2014-06-05 21:40 GMT-03:00 Marcos Ver?ssimo Alves <
> marcos.verissimo.alves at gmail.com>:
>
> > Hi all,
> >
> > I am trying to perform a cell optimization for graphene in which I would
> > like to fix the atomic positions so as to have arbitrary bond lengths,
> and
> > see what happens to the in-plane cell vectors. Thus I would like to keep
> > the atomic positions fixed and let the in-plane cell vectors change.
> >
> > I am using vc-relax with cell_dofree="2dxy" and I am (theoretically)
> > fixing atomic positions (specified in Angstrom) with "0 0 0" after the
> > cartesian coordinates. The problem is, the coordinates do not remain
> fixed
> > during the cell optimization:
> >
> > ATOMIC_POSITIONS (angstrom)
> > C 0.000000000 0.000000000 7.000000000 0 0 0
> > C 1.508583432 0.000000000 7.000000000 0 0 0
> > --
> > ATOMIC_POSITIONS (angstrom)
> > C 0.000000000 0.000000000 7.000000000 0 0 0
> > C 1.553137965 0.000000000 7.000000000 0 0 0
> > --
> > ATOMIC_POSITIONS (angstrom)
> > C 0.000000000 0.000000000 7.000000000 0 0 0
> > C 1.583982256 0.000000000 7.000000000 0 0 0
> > --
> > ATOMIC_POSITIONS (angstrom)
> > C 0.000000000 0.000000000 7.000000000 0 0 0
> > C 1.592677072 0.000000000 7.000000000 0 0 0
> > --
> > ATOMIC_POSITIONS (angstrom)
> > C 0.000000000 0.000000000 7.000000000 0 0 0
> > C 1.597484048 0.000000000 7.000000000 0 0 0
> > --
> > ATOMIC_POSITIONS (angstrom)
> > C 0.000000000 0.000000000 7.000000000 0 0 0
> > C 1.599092143 0.000000000 7.000000000 0 0 0
> > --
> > ATOMIC_POSITIONS (angstrom)
> > C 0.000000000 0.000000000 7.000000000 0 0 0
> > C 1.598936919 0.000000000 7.000000000 0 0 0
> > --
> > ATOMIC_POSITIONS (angstrom)
> > C 0.000000000 0.000000000 7.000000000 0 0 0
> > C 1.598936919 0.000000000 7.000000000 0 0 0
> >
> > My input is as follows:
> >
> > &control
> > calculation='vc-relax'
> > restart_mode='from_scratch',
> > prefix='graphene',
> > pseudo_dir = '/home/mverissi/pseudos_espresso',
> > outdir='./'
> > /
> > &system
> > ibrav=0,
> > celldm(1)=4.073139044,
> > nat=2,
> > ntyp=1,
> > nspin = 1,
> > ecutwfc = 28.0,
> > ecutrho = 252.0,
> > occupations='smearing',
> > smearing='methfessel-paxton',
> > degauss=0.001,
> > nbnd=10,
> > /
> > &electrons
> > conv_thr = 1.0e-9,
> > mixing_beta = 0.7
> > /
> > &ions
> > ion_dynamics='bfgs'
> > /
> > &cell
> > cell_dynamics = 'bfgs',
> > cell_dofree = '2Dxy',
> > /
> > ATOMIC_SPECIES
> > C 12.0107 C.pbe-rrkjus.UPF
> > ATOMIC_POSITIONS {angstrom}
> > C 0.0 0.0 7.0 0 0 0
> > C 1.42 0.0 7.0 0 0 0
> > K_POINTS {automatic}
> > 24 24 1 0 0 0
> > CELL_PARAMETERS {alat}
> > 0.866025404 0.5 0.0
> > 0.866025404 -0.5 0.0
> > 0.000000000 0.0 6.0
> >
> > Am I making some silly mistake here? The version of Espresso in use is
> > 5.0.2. Sorry if this has already come up, but I couldn't find anything
> > similar to my problem.
> >
> > Best regards,
> >
> > Marcos
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
> ###---------> Arles V. <---------###
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> ------------------------------
>
> Message: 6
> Date: Thu, 5 Jun 2014 21:15:17 -0400
> From: Jin Chang <jinhyun.chang at gmail.com>
> Subject: [Pw_forum] QE v5.1 problem with projwfc.x when using rVV10
> functional
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <D8C5F010-0CC2-41B2-A793-B222AF205690 at gmail.com>
> Content-Type: text/plain; charset=us-ascii
>
> Dear QE users,
>
> I am testing out v5.1 to try rVV10 functional. So far things seem to work
> fine, except that I have a problem when I run the projwfc.x.
>
> The projwfc.x does not run and says that the vdW_kernel_table cannot be
> found, which makes me a bit puzzled because as far as I know rVV10
> functional needs only rVV10_kernel_table and there was no problem running
> pw.x. Am I missing something completely?
>
> Either way, I have both rVV10_kernel_table and vdW_kernel_table in the
> folder where I keep the pseudopotential files. I was trying to compare
> vdW-DF and rVV10 and I had no problem with vdW-DF (ran with v5.0.3).
>
> Could you please let me know what the problem is (or a mistake I am
> making)? I included my input and output below.
>
> I appreciate your help in advance.
>
> All the best,
>
>
> Jin Chang, University of Toronto, Canada
>
>
>
>
> ------------------------------------------------------------------------------------------------
> Program PROJWFC v.5.1 starts on 5Jun2014 at 20:54: 2
>
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please cite
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> URL http://www.quantum-espresso.org",
> in publications or presentations arising from this work. More details
> at
> http://www.quantum-espresso.org/quote
>
> Parallel version (MPI), running on 60 processors
> R & G space division: proc/nbgrp/npool/nimage = 60
>
> Info: using nr1, nr2, nr3 values from input
>
> Info: using nr1s, nr2s, nr3s values from input
>
> IMPORTANT: XC functional enforced from input :
> Exchange-correlation = RVV10 ( 1 4 13 4 3)
> Any further DFT definition will be discarded
> Please, verify this is what you really want
>
> file C.UPF: wavefunction(s) 2S renormalized
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine read_kernel_table (1):
> No \"vdW_kernel_table\" file could be found
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> -----------------------------------------------------------------------------------
> &PROJWFC
> prefix = 'test',
> outdir = '/some/folder/',
> ngauss = 0,
> degauss = 0.01D0,
> DeltaE = 0.005,
> lsym = .TRUE.,
> filpdos = 'some_file_name',
> /
>
> -----------------------------------------------------------------------------------
>
>
> ------------------------------
>
> Message: 7
> Date: Fri, 6 Jun 2014 01:21:01 -0300
> From: Marcos Ver?ssimo Alves <marcos.verissimo.alves at gmail.com>
> Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic
> positions
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAOm7q=
> ARiVM3nS7aDPY-EvoW24DU6q4_DXq859qR-u4hz30QAA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Thanks, Arles, but I opened the relaxation on xcrysden and on the first
> step the cell was hexagonal.
>
> Best,
>
> Marcos
>
> On Thursday, June 5, 2014, Arles V. Gil Rebaza <arvifis at gmail.com> wrote:
>
> > Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that
> there
> > are some mistakes... you are using a square 2D lattice and not a
> hexagonal
> > one.
> >
> > Best
> >
> > PhD. Arles V. Gil Rebaza
> > Instituto de F?sica La Plata
> > La Plata - Argentina
> >
> >
> > 2014-06-05 21:40 GMT-03:00 Marcos Ver?ssimo Alves <
> > marcos.verissimo.alves at gmail.com
> > <javascript:_e(%7B%7D,'cvml','marcos.verissimo.alves at gmail.com');>>:
> >
> >> Hi all,
> >>
> >> I am trying to perform a cell optimization for graphene in which I would
> >> like to fix the atomic positions so as to have arbitrary bond lengths,
> and
> >> see what happens to the in-plane cell vectors. Thus I would like to keep
> >> the atomic positions fixed and let the in-plane cell vectors change.
> >>
> >> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically)
> >> fixing atomic positions (specified in Angstrom) with "0 0 0" after the
> >> cartesian coordinates. The problem is, the coordinates do not remain
> fixed
> >> during the cell optimization:
> >>
> >> ATOMIC_POSITIONS (angstrom)
> >> C 0.000000000 0.000000000 7.000000000 0 0 0
> >> C 1.508583432 0.000000000 7.000000000 0 0 0
> >> --
> >> ATOMIC_POSITIONS (angstrom)
> >> C 0.000000000 0.000000000 7.000000000 0 0 0
> >> C 1.553137965 0.000000000 7.000000000 0 0 0
> >> --
> >> ATOMIC_POSITIONS (angstrom)
> >> C 0.000000000 0.000000000 7.000000000 0 0 0
> >> C 1.583982256 0.000000000 7.000000000 0 0 0
> >> --
> >> ATOMIC_POSITIONS (angstrom)
> >> C 0.000000000 0.000000000 7.000000000 0 0 0
> >> C 1.592677072 0.000000000 7.000000000 0 0 0
> >> --
> >> ATOMIC_POSITIONS (angstrom)
> >> C 0.000000000 0.000000000 7.000000000 0 0 0
> >> C 1.597484048 0.000000000 7.000000000 0 0 0
> >> --
> >> ATOMIC_POSITIONS (angstrom)
> >> C 0.000000000 0.000000000 7.000000000 0 0 0
> >> C 1.599092143 0.000000000 7.000000000 0 0 0
> >> --
> >> ATOMIC_POSITIONS (angstrom)
> >> C 0.000000000 0.000000000 7.000000000 0 0 0
> >> C 1.598936919 0.000000000 7.000000000 0 0 0
> >> --
> >> ATOMIC_POSITIONS (angstrom)
> >> C 0.000000000 0.000000000 7.000000000 0 0 0
> >> C 1.598936919 0.000000000 7.000000000 0 0 0
> >>
> >> My input is as follows:
> >>
> >> &control
> >> calculation='vc-relax'
> >> restart_mode='from_scratch',
> >> prefix='graphene',
> >> pseudo_dir = '/home/mverissi/pseudos_espresso',
> >> outdir='./'
> >> /
> >> &system
> >> ibrav=0,
> >> celldm(1)=4.073139044,
> >> nat=2,
> >> ntyp=1,
> >> nspin = 1,
> >> ecutwfc = 28.0,
> >> ecutrho = 252.0,
> >> occupations='smearing',
> >> smearing='methfessel-paxton',
> >> degauss=0.001,
> >> nbnd=10,
> >> /
> >> &electrons
> >> conv_thr = 1.0e-9,
> >> mixing_beta = 0.7
> >> /
> >> &ions
> >> ion_dynamics='bfgs'
> >> /
> >> &cell
> >> cell_dynamics = 'bfgs',
> >> cell_dofree = '2Dxy',
> >> /
> >> ATOMIC_SPECIES
> >> C 12.0107 C.pbe-rrkjus.UPF
> >> ATOMIC_POSITIONS {angstrom}
> >> C 0.0 0.0 7.0 0 0 0
> >> C 1.42 0.0 7.0 0 0 0
> >> K_POINTS {automatic}
> >> 24 24 1 0 0 0
> >> CELL_PARAMETERS {alat}
> >> 0.866025404 0.5 0.0
> >> 0.866025404 -0.5 0.0
> >> 0.000000000 0.0 6.0
> >>
> >> Am I making some silly mistake here? The version of Espresso in use is
> >> 5.0.2. Sorry if this has already come up, but I couldn't find anything
> >> similar to my problem.
> >>
> >> Best regards,
> >>
> >> Marcos
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org <javascript:_e(%7B%7D,'cvml','Pw_forum at pwscf.org');>
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> > --
> > ###---------> Arles V. <---------###
> >
> -------------- next part --------------
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> ------------------------------
>
> Message: 8
> Date: Fri, 6 Jun 2014 11:31:06 +0530
> From: Rajdeep Banerjee <rajdeep.jzs at gmail.com>
> Subject: Re: [Pw_forum] how to judge movement of HOMO and LUMO
> To: pw_forum at pwscf.org
> Message-ID:
> <CA+YfB7Q8WMot=
> b6u08LKcQRnWhwmdhuFY52ZqSNgNCdLVWwZBw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Sclauzero Gabriele, Giuseppe Mattioli and Jos C. Conesa,
> thanks a lot for all the beautiful and
> valuable tricks and suggestions. I'll take a look and get back if any
> problem arises.
>
> Thanks and regards,
> Rajdeep Banerjee
> JNCASR, Bangalore,
> India
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> ------------------------------
>
> Message: 9
> Date: Thu, 5 Jun 2014 15:31:43 +0530
> From: Anik Shrivastava <anikshrivastava05 at gmail.com>
> Subject: [Pw_forum] help
> To: pw_forum at pwscf.org
> Message-ID:
> <
> CAH_pNQzq83pZHQogv8dTNmFsJwoLdkF-svfX_4NXfOCpEkQ9bA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all
> Can anyone tell how can i prepare inputs to simulate heating and quenching
> using PW or CP, or if any one have done the same,can please send worked out
> please.Any help would be appriciated
>
> Thanks in advance
>
>
> Anik shrivastava
> Senior Research Fellow
> Naval Materials Research Lab,DRDO
> Mumbai-400085
> India
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> ------------------------------
>
> Message: 10
> Date: Fri, 6 Jun 2014 01:31:17 -0500
> From: Mehmet Topsakal <mtopsaka at umn.edu>
> Subject: Re: [Pw_forum] Fwd: Full LDA+U calculation on orbitals with
> different orbital angular momentum l
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CA+K2PLEqOw2E+7HfbqTD4Fo9Yf0tGmR4s9xzFV-Mx=
> qsc06myQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Simone,
>
> WIEN2k allows using U&J for d and f simultaneously.
>
> Bests.
> On Jun 4, 2014 5:31 PM, "simone marocchi" <simone.roz at gmail.com> wrote:
>
> > Dear QE users,
> > I am studying an organic complex with rare earth
> > metals (only collinear case, without spin-orbit coupling at the moment).
> > Some articles, as for example:
> >
> > PRB 75, 045114 (2007)
> > ACS Nano, 2014, 8 (5), pp 4662?4671
> >
> > indicate that for a correct description of the rare-earth compounds
> > could be necessary to apply the Hubbard-U corrections both on the f and
> > d electrons of the same atom. If I have understood correctly, now the
> pw.x
> > code can apply
> > the Hubbard correction only on the electrons with the maximum l of each
> > atomic species (for example, in the rare-earths case the f electrons)
> >
> > In my output is written the line
> >
> > "full LDA+U calculation, Hubbard_lmax = 3"
> >
> > I would like to know if it is possible to modify the code in order to
> > enable the Hubbard corrections separately, both on the d and f electrons
> > (with different values of U and J, overall 4 parameters).
> >
> > Approximately, how much effort would require such change ?
> >
> >
> > Thanks for any help,
> > Regards
> >
> > --
> > Simone Marocchi
> >
> > S3 Center, Istituto Nanoscienze, CNR
> > via Campi 213/A, 41125, Modena, Italy
> > Tel: +39 0592055585; Skype: jacobi84
> > URL: http://www.nano.cnr.it
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> -------------- next part --------------
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> ------------------------------
>
> Message: 11
> Date: Fri, 06 Jun 2014 08:35:26 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] QE v5.1 problem with projwfc.x when using
> rVV10 functional
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <5391612E.6050508 at impmc.upmc.fr>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
> On 06/06/2014 03:15 AM, Jin Chang wrote:
> > Dear QE users,
> >
> > I am testing out v5.1 to try rVV10 functional. So far things seem to
> work fine, except that I have a problem when I run the projwfc.x.
> >
> > The projwfc.x does not run and says that the vdW_kernel_table cannot be
> found, which makes me a bit puzzled because as far as I know rVV10
> functional needs only rVV10_kernel_table and there was no problem running
> pw.x. Am I missing something completely?
> >
>
> I can't check now, but normally post-processing codes look for
> pseudopotentials in the outdir, not in pseudodir. Can you make a copy of
> the table in $outdir/$prefix.save (there should already be copies of the
> pseudos there) and retrry?
>
> kind regards
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
>
> ------------------------------
>
> Message: 12
> Date: Fri, 6 Jun 2014 09:14:48 +0200
> From: "DELLACA' Valentina (CRF)" <valentina.dellaca at crf.it>
> Subject: [Pw_forum] R: Fermi energy
> To: PWSCF Forum <pw_forum at pwscf.org>, Giuseppe Mattioli
> <giuseppe.mattioli at ism.cnr.it>
> Cc: "SGROI Mauro Francesco \(CRF\)" <mauro.sgroi at crf.it>
> Message-ID:
> <006F1CBCC91B524BB5A44CB8147B0060E412AC3123 at MXCL12.fgremc.it>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Giuseppe,
> I've read the papers you suggested, and indeed they helped a lot. Now I
> have a further question regarding the Delta V: since we are working with
> high defect concentrations, the cell parameters change going from the non
> defective bulk to the defective cells. With VESTA I can plot the
> potential in a 2D plane obtained by slicing the cell. How can I evaluate
> the potential at the same point in the defective and non defective cell,
> considering that the cell parameters are different? Is there a trick I can
> use?
> Thank you very much for your help,
> Valentina
>
> Valentina Dellac?
> Group Materials Labs
> PA&CT ? Materials CAE Development & Virtual Analysis
>
> ?
> Centro Ricerche Fiat S.C.p.A.
> Sede legale e amministrativa: Strada Torino, 50
> 10043 Orbassano (TO), Italia
> Tel? +39 011 9083138
> Fax +39 011 9083666
>
> www.crf.it
>
> -----Messaggio originale-----
> Da: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] Per
> conto di Giuseppe Mattioli
> Inviato: mercoled? 28 maggio 2014 12:07
> A: pw_forum at pwscf.org
> Oggetto: Re: [Pw_forum] Fermi energy
>
>
> Dear Valentina
>
> > Is it already the Fermi Energy defined in the article by Zunger?
>
> Definitely not! You should individuate the valence band maximum and use
> the corresponding eigenvalue in the formula as a constant. The Fermi level
> is the variable (you calculate the formation energy at a given Fermi level,
> and, possibly, the transition level between two different charge states of
> the same defect). The rationale is that the position of transition levels
> should be independent on the Fermi level. I may suggest (but do not tell
> prof. Zunger, please...) that Van de Walle's paper is somewhat clearer:
>
> Van de Walle, C. G.; Neugebauer, J.; J. Appl. Phys. 2004, 95, 3851.
>
> A very recent review by Pacchioni and Di Valentin, which improves in some
> details the calculation of transition levels, can be found here:
>
> http://pubs.acs.org/doi/pdf/10.1021/ar4002944
>
> There is also another detail, often hidden into the papers. When you
> perform the calculations in a plane-wave/pseudopotential PBC framework, if
> you change the total charge, you also insert a background charge that shift
> the potential (defined up to a constant
> value) and, in turn, the eigenvalues. You should insert some DeltaV value
> in the formation energy formula to recover the shift. If the supercell is
> large, and the dielectric constant of the host matrix is high (let us say a
> >100-atom cell of TiO2, for instance), then DeltaV is negligibly small.
> Otherwise you can find something around some tenths of eV. However,
> Pacchioni and Di Valentin have tested a workaround for the estimate of
> DeltaV (see the review).
>
> > occupations='smearing' with degauss =1d-20
>
> I hope that it is degauss =1d-2
>
> HTH
>
> Giuseppe
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
> Quoting "DELLACA' Valentina (CRF)" <valentina.dellaca at crf.it>:
>
> > Hi,
> > We are computing the formation energies of charged defects in
> > supercells. We are referring to Lany and Zunger, Phys. Rev. B 78,
> > 235104 (2008) Eq. (1).
> > The Fermi energy used here is defined as Ev (valence band maximun)
> > + delta E Fermi ; i.e. is defined with respect the valence band
> > maximum.
> > The system we are working with is an insulator, and we are using
> > occupations='smearing' with degauss =1d-20 in order to have the Fermi
> > Energy written in the log file.( Please, tell me if we are doing
> > something wrong here!) The question is: the Fermi Energy that I read
> > in the log file, is defined respect to what? Is it already the Fermi
> > Energy defined in the article by Zunger?
> > Thanks,
> > Regards
> > Valentina
> >
> >
> > Valentina Dellac?
> > Group Materials Labs
> > PA&CT - Materials CAE Development & Virtual Analysis
> >
> >
> > Centro Ricerche Fiat S.C.p.A.
> > Sede legale e amministrativa: Strada Torino, 50
> > 10043 Orbassano (TO), Italia
> > Tel +39 011 9083138
> > Fax +39 011 9083666
> >
> > www.crf.it<http://www.crf.it>
>
>
> --
> ********************************************************
> - Article premier - Les hommes naissent et demeurent libres et ?gaux en
> droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit?
> commune
> - Article 2 - Le but de toute association politique est la conservation
> des droits naturels et imprescriptibles de l'homme. Ces droits sont la
> libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> ********************************************************
>
> Giuseppe Mattioli
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> v. Salaria Km 29,300 - C.P. 10
> I 00015 - Monterotondo Stazione (RM)
> Tel + 39 06 90672836 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> ------------------------------
>
> Message: 13
> Date: Fri, 6 Jun 2014 09:48:44 +0200
> From: Suza W <suza.rri at gmail.com>
> Subject: Re: [Pw_forum] Fwd: Full LDA+U calculation on orbitals with
> different orbital angular momentum l
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CALN9FpSKEHPrcxQCd48tgOmTZkH+mNb=
> DotHo-1bdpNJoapAvg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear All,
>
> Yes, WEIN2k allows using U&J for d and f simultaneously.
> It would, however, be nice to cross-check the results with Quantum
> Espresso.
>
> The articles in literature with other codes are very confusing.
>
> For example, see PHYSICAL REVIEW B 77, 205202 2008,
> which says (at page 3) :
>
> "By adding Us=43.54 eV, the gap is adjusted to 3.3 eV, close to the
> experimental value of 3.4 eV."
>
> I do not understand the underlying philosophy to use such a big U.
> Such a crazy value may provide a good band gap but
> sometime leads to a crazy phonon frequency
> or a crazy magnetic moment value.
> Unfortunately, the literature is crowded with such desperate uses of
> fitting parameters which confuse a new student too much. Furthermore,
> publishing quick and sloppy articles
> can do more harm than good to good science.
> Probably, only an expert can clean the literature by writing an unambiguous
> review paper on such desperate attempts.
>
>
> Has anyone calculated U for ZnO solid self-consistently ?
> It is not so straightforward - it often provides a very big unphysical U,
> sometime even a negative value. I hope to see more tutorials or articles
> (transparent) on DFT+U approach on the QE website, in the forthcoming
> future.
>
> Best,
> Suza
>
> On Fri, Jun 6, 2014 at 8:31 AM, Mehmet Topsakal <mtopsaka at umn.edu> wrote:
>
> > Dear Simone,
> >
> > WIEN2k allows using U&J for d and f simultaneously.
> >
> > Bests.
> >
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 14
> Date: Fri, 6 Jun 2014 06:24:16 +0300
> From: "N. Plugaru" <plug at infim.ro>
> Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic
> positions
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID:
> <3979e6ae7d741ee04b95040d14fbab63.squirrel at 217.156.104.100>
> Content-Type: text/plain;charset=iso-8859-1
>
> Dear Marcos
>
> I remember a similar issue posted on this forum maybe a few months ago,
> and the answer was that the code makes a difference between fixing the
> atomic positions with reference to the Cartesian system but still they are
> free to change in the crystal axes system.
>
> HTH,
> Nucu
>
> On Fri, June 6, 2014 7:21 am, Marcos Ver??ssimo Alves wrote:
> > Thanks, Arles, but I opened the relaxation on xcrysden and on the first
> > step the cell was hexagonal.
> >
> > Best,
> >
> > Marcos
> >
> > On Thursday, June 5, 2014, Arles V. Gil Rebaza <arvifis at gmail.com>
> wrote:
> >
> >> Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that
> >> there
> >> are some mistakes... you are using a square 2D lattice and not a
> >> hexagonal
> >> one.
> >>
> >> Best
> >>
> >> PhD. Arles V. Gil Rebaza
> >> Instituto de F??sica La Plata
> >> La Plata - Argentina
> >>
> >>
> >> 2014-06-05 21:40 GMT-03:00 Marcos Ver??ssimo Alves <
> >> marcos.verissimo.alves at gmail.com
> >> <javascript:_e(%7B%7D,'cvml','marcos.verissimo.alves at gmail.com');>>:
> >>
> >>> Hi all,
> >>>
> >>> I am trying to perform a cell optimization for graphene in which I
> >>> would
> >>> like to fix the atomic positions so as to have arbitrary bond lengths,
> >>> and
> >>> see what happens to the in-plane cell vectors. Thus I would like to
> >>> keep
> >>> the atomic positions fixed and let the in-plane cell vectors change.
> >>>
> >>> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically)
> >>> fixing atomic positions (specified in Angstrom) with "0 0 0" after the
> >>> cartesian coordinates. The problem is, the coordinates do not remain
> >>> fixed
> >>> during the cell optimization:
> >>>
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.508583432 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.553137965 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.583982256 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.592677072 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.597484048 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.599092143 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.598936919 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.598936919 0.000000000 7.000000000 0 0 0
> >>>
> >>> My input is as follows:
> >>>
> >>> &control
> >>> calculation='vc-relax'
> >>> restart_mode='from_scratch',
> >>> prefix='graphene',
> >>> pseudo_dir = '/home/mverissi/pseudos_espresso',
> >>> outdir='./'
> >>> /
> >>> &system
> >>> ibrav=0,
> >>> celldm(1)=4.073139044,
> >>> nat=2,
> >>> ntyp=1,
> >>> nspin = 1,
> >>> ecutwfc = 28.0,
> >>> ecutrho = 252.0,
> >>> occupations='smearing',
> >>> smearing='methfessel-paxton',
> >>> degauss=0.001,
> >>> nbnd=10,
> >>> /
> >>> &electrons
> >>> conv_thr = 1.0e-9,
> >>> mixing_beta = 0.7
> >>> /
> >>> &ions
> >>> ion_dynamics='bfgs'
> >>> /
> >>> &cell
> >>> cell_dynamics = 'bfgs',
> >>> cell_dofree = '2Dxy',
> >>> /
> >>> ATOMIC_SPECIES
> >>> C 12.0107 C.pbe-rrkjus.UPF
> >>> ATOMIC_POSITIONS {angstrom}
> >>> C 0.0 0.0 7.0 0 0 0
> >>> C 1.42 0.0 7.0 0 0 0
> >>> K_POINTS {automatic}
> >>> 24 24 1 0 0 0
> >>> CELL_PARAMETERS {alat}
> >>> 0.866025404 0.5 0.0
> >>> 0.866025404 -0.5 0.0
> >>> 0.000000000 0.0 6.0
> >>>
> >>> Am I making some silly mistake here? The version of Espresso in use is
> >>> 5.0.2. Sorry if this has already come up, but I couldn't find anything
> >>> similar to my problem.
> >>>
> >>> Best regards,
> >>>
> >>> Marcos
> >>>
> >>> _______________________________________________
> >>> Pw_forum mailing list
> >>> Pw_forum at pwscf.org <javascript:_e(%7B%7D,'cvml','Pw_forum at pwscf.org
> ');>
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>>
> >>
> >>
> >>
> >> --
> >> ###---------> Arles V. <---------###
> >>
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
> *********************************************************
> N. Plugaru
> National Institute of Materials Physics
> Atomistilor Str. 105 bis,
> 077125 Bucharest-Magurele, Ilfov, Romania.
>
> Phone: 0040 21 2418 221 (office)
> Fax: 0040 21 3690 177
> e-mail: plug at infim.ro
> http://www.infim.ro/ skype: nplugaru
> *********************************************************
>
>
>
> ------------------------------
>
> Message: 15
> Date: Fri, 6 Jun 2014 07:07:10 +0300
> From: "N. Plugaru" <plug at infim.ro>
> Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic
> positions
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID:
> <e4a810fb454d538473335576fc81b0b0.squirrel at 217.156.104.100>
> Content-Type: text/plain;charset=iso-8859-1
>
> Dear Marcos
>
> Please, see this link, it is explanatory for vc-relax :
>
> http://qe-forge.org/pipermail/pw_forum/2014-March/103393.html
>
> Best regards,
> Nucu
>
> On Fri, June 6, 2014 7:21 am, Marcos Ver??ssimo Alves wrote:
> > Thanks, Arles, but I opened the relaxation on xcrysden and on the first
> > step the cell was hexagonal.
> >
> > Best,
> >
> > Marcos
> >
> > On Thursday, June 5, 2014, Arles V. Gil Rebaza <arvifis at gmail.com>
> wrote:
> >
> >> Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that
> >> there
> >> are some mistakes... you are using a square 2D lattice and not a
> >> hexagonal
> >> one.
> >>
> >> Best
> >>
> >> PhD. Arles V. Gil Rebaza
> >> Instituto de F??sica La Plata
> >> La Plata - Argentina
> >>
> >>
> >> 2014-06-05 21:40 GMT-03:00 Marcos Ver??ssimo Alves <
> >> marcos.verissimo.alves at gmail.com
> >> <javascript:_e(%7B%7D,'cvml','marcos.verissimo.alves at gmail.com');>>:
> >>
> >>> Hi all,
> >>>
> >>> I am trying to perform a cell optimization for graphene in which I
> >>> would
> >>> like to fix the atomic positions so as to have arbitrary bond lengths,
> >>> and
> >>> see what happens to the in-plane cell vectors. Thus I would like to
> >>> keep
> >>> the atomic positions fixed and let the in-plane cell vectors change.
> >>>
> >>> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically)
> >>> fixing atomic positions (specified in Angstrom) with "0 0 0" after the
> >>> cartesian coordinates. The problem is, the coordinates do not remain
> >>> fixed
> >>> during the cell optimization:
> >>>
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.508583432 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.553137965 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.583982256 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.592677072 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.597484048 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.599092143 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.598936919 0.000000000 7.000000000 0 0 0
> >>> --
> >>> ATOMIC_POSITIONS (angstrom)
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> >>> C 1.598936919 0.000000000 7.000000000 0 0 0
> >>>
> >>> My input is as follows:
> >>>
> >>> &control
> >>> calculation='vc-relax'
> >>> restart_mode='from_scratch',
> >>> prefix='graphene',
> >>> pseudo_dir = '/home/mverissi/pseudos_espresso',
> >>> outdir='./'
> >>> /
> >>> &system
> >>> ibrav=0,
> >>> celldm(1)=4.073139044,
> >>> nat=2,
> >>> ntyp=1,
> >>> nspin = 1,
> >>> ecutwfc = 28.0,
> >>> ecutrho = 252.0,
> >>> occupations='smearing',
> >>> smearing='methfessel-paxton',
> >>> degauss=0.001,
> >>> nbnd=10,
> >>> /
> >>> &electrons
> >>> conv_thr = 1.0e-9,
> >>> mixing_beta = 0.7
> >>> /
> >>> &ions
> >>> ion_dynamics='bfgs'
> >>> /
> >>> &cell
> >>> cell_dynamics = 'bfgs',
> >>> cell_dofree = '2Dxy',
> >>> /
> >>> ATOMIC_SPECIES
> >>> C 12.0107 C.pbe-rrkjus.UPF
> >>> ATOMIC_POSITIONS {angstrom}
> >>> C 0.0 0.0 7.0 0 0 0
> >>> C 1.42 0.0 7.0 0 0 0
> >>> K_POINTS {automatic}
> >>> 24 24 1 0 0 0
> >>> CELL_PARAMETERS {alat}
> >>> 0.866025404 0.5 0.0
> >>> 0.866025404 -0.5 0.0
> >>> 0.000000000 0.0 6.0
> >>>
> >>> Am I making some silly mistake here? The version of Espresso in use is
> >>> 5.0.2. Sorry if this has already come up, but I couldn't find anything
> >>> similar to my problem.
> >>>
> >>> Best regards,
> >>>
> >>> Marcos
> >>>
> >>> _______________________________________________
> >>> Pw_forum mailing list
> >>> Pw_forum at pwscf.org <javascript:_e(%7B%7D,'cvml','Pw_forum at pwscf.org
> ');>
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>>
> >>
> >>
> >>
> >> --
> >> ###---------> Arles V. <---------###
> >>
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
>
> ------------------------------
>
> Message: 16
> Date: Fri, 6 Jun 2014 11:34:22 +0200
> From: Tommaso Francese <neutrinofrancese at gmail.com>
> Subject: [Pw_forum] xcrysden
> To: pw_forum at pwscf.org
> Message-ID: <EA94344C-65A2-4846-A659-91BEDE5942E3 at gmail.com>
> Content-Type: text/plain; charset=windows-1252
>
> Dear all,
> i built a monoclinic structure with ibrav = -12, but Xcrysden is not able
> to show me the structure, and so, i don?t know if it might be correct or
> not. Do you know how to overcome the problem?
> Thanks in advance.
> Tommaso Francese,
> Universit? C? Foscari of Venice
>
>
> ------------------------------
>
> Message: 17
> Date: Fri, 06 Jun 2014 11:59:55 +0200
> From: Tone Kokalj <tone.kokalj at ijs.si>
> Subject: Re: [Pw_forum] xcrysden
> To: pw_forum at pwscf.org
> Message-ID: <1402048795.10444.3.camel at catalyst.ijs.si>
> Content-Type: text/plain; charset="UTF-8"
>
> On Fri, 2014-06-06 at 11:34 +0200, Tommaso Francese wrote:
> > Dear all,
> > i built a monoclinic structure with ibrav = -12, but Xcrysden is not
> able to show me the structure, and so, i don?t know if it might be correct
> or not. Do you know how to overcome the problem?
>
> Recompile the new files for pwi2xsf filter that I posted this Monday to
> the pw_forum and it will work; for instructions see:
> http://qe-forge.org/pipermail/pw_forum/2014-June/104369.html
>
> Regards,
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
> Please, if possible, avoid sending me Word or PowerPoint attachments.
> See: http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 83, Issue 6
> ***************************************
>
--
Simone Marocchi
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 *0592055585*; Skype: jacobi84
URL: http://www.nano.cnr.it
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