[Pw_forum] Pw_forum Digest, Vol 98, Issue 12
Kanak Datta
kanakeee08 at gmail.com
Sun Sep 13 04:55:11 CEST 2015
Dear Dr. Yun-Peng
Blank lines are not the problem. I had already checked.
Best
Kanak
EEE, BUET
On Sat, Sep 12, 2015 at 4:00 PM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: Parity wave function (Andrea Dal Corso)
> 2. Re: kpoints for transmission calculations and complex band
> structures? (Yue-Wen Fang)
> 3. Re: Problem with phonon dispersion: q2r no flfrc produced
> (Yue-Wen Fang)
> 4. Cut-off and 6 core (reyna mendez camacho)
> 5. FW: Cut-off and 6 core (reyna mendez camacho)
> 6. magnetic anisotropy calculation using fully-relativistic PPs
> (Peter Cybertron)
> 7. Projected DOS (Kanak Datta)
> 8. Re: Projected DOS (Peter Cybertron)
> 9. Re: magnetic anisotropy calculation using fully-relativistic
> PPs (azadeh aezami)
> 10. Re: magnetic anisotropy calculation using fully-relativistic
> PPs (Ari P Seitsonen)
> 11. magnetic anisotropy calculation using fully-relativistic PPs
> (Youssef)
> 12. Re: magnetic anisotropy calculation using fully-relativistic
> PPs (Peter Cybertron)
> 13. Re: magnetic anisotropy calculation using fully-relativistic
> PPs (yuewen.fang)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 11 Sep 2015 12:00:17 +0200
> From: Andrea Dal Corso <dalcorso at sissa.it>
> Subject: Re: [Pw_forum] Parity wave function
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1441965617.31642.19.camel at ulisse.cm.sissa.it>
> Content-Type: text/plain; charset="UTF-8"
>
> On Fri, 2015-09-11 at 11:47 +0200, Andrea Dal Corso wrote:
> > The group should have inversion to check the parity with respect
> > inversion symmetry. You can have all the information that are in the
> > character tables when you know how a wavefunction
>
> Sorry, I meant ... when you know according to which representation a
> wavefunction transform ..,
>
> > but which information is of interest to you depends
> > on your problem, it cannot be found in a QE manual.
> >
> > Andrea
> >
> > On Fri, 2015-09-11 at 13:59 +0430, Mohsen Modaresi wrote:
> > > Hi Andrea,
> > >
> > > Thanks for your answer.
> > >
> > > In the bands out put,
> > >
> > >
> **************************************************************************
> > >
> > > xk=( 0.00000, 0.00000, 0.00000 )
> > >
> > > double point group C_s (m)
> > > there are 4 classes and 2 irreducible representations
> > > the character table:
> > >
> > > E -E s -s
> > >
> > > G_3 1.00 -1.00 0.00 0.00
> > > G_4 1.00 -1.00 0.00 0.00
> > >
> > > imaginary part
> > >
> > > E -E s -s
> > >
> > > G_3 0.00 0.00 1.00 -1.00
> > > G_4 0.00 0.00 -1.00 1.00
> > >
> > > the symmetry operations in each class and the name of the first
> > > element:
> > >
> > > E 1
> > >
> > > -E -1
> > >
> > > s 2
> > >
> > > -s -2
> > >
> > >
> > > Band symmetry, C_s (m) double point group:
> > >
> > > e( 1 - 2) = -27.61275 eV 2 --> G_3
> > > e( 1 - 2) = -27.61275 eV 2 --> G_4
> > > e( 3 - 4) = -27.58856 eV 2 --> G_3
> > > e( 3 - 4) = -27.58856 eV 2 --> G_4
> > > e( 5 - 6) = -26.57390 eV 2 --> G_3
> > > e( 5 - 6) = -26.57390 eV 2 --> G_4
> > > e( 7 - 8) = -26.48621 eV 2 --> G_3
> > > e( 7 - 8) = -26.48621 eV 2 --> G_4
> > > e( 9 - 10) = -26.25165 eV 2 --> G_3
> > > e( 9 - 10) = -26.25165 eV 2 --> G_4
> > > e( 11 - 12) = -26.23208 eV 2 --> G_3
> > > e( 11 - 12) = -26.23208 eV 2 --> G_4
> > > e( 13 - 14) = -25.55156 eV 2 --> G_3
> > > e( 13 - 14) = -25.55156 eV 2 --> G_4
> > > e( 15 - 16) = -25.46597 eV 2 --> G_3
> > > e( 15 - 16) = -25.46597 eV 2 --> G_4
> > > e( 17 - 18) = -25.45110 eV 2 --> G_3
> > > e( 17 - 18) = -25.45110 eV 2 --> G_4
> > > e( 19 - 20) = -25.42772 eV 2 --> G_3
> > > e( 19 - 20) = -25.42772 eV 2 --> G_4
> > > e( 21 - 22) = -25.11231 eV 2 --> G_3
> > > e( 21 - 22) = -25.11231 eV 2 --> G_4
> > > e( 23 - 24) = -25.02944 eV 2 --> G_3
> > > e( 23 - 24) = -25.02944 eV 2 --> G_4
> > > e( 25 - 26) = -13.43448 eV 2 --> G_3
> > > e( 25 - 26) = -13.43448 eV 2 --> G_4
> > > e( 27 - 28) = -10.07434 eV 2 --> G_3
> > > e( 27 - 28) = -10.07434 eV 2 --> G_4
> > > e( 29 - 30) = -8.47022 eV 2 --> G_3
> > > e( 29 - 30) = -8.47022 eV 2 --> G_4
> > > e( 31 - 32) = -8.15897 eV 2 --> G_3
> > > e( 31 - 32) = -8.15897 eV 2 --> G_4
> > > e( 33 - 34) = -8.08388 eV 2 --> G_3
> > > e( 33 - 34) = -8.08388 eV 2 --> G_4
> > > e( 35 - 36) = -7.98657 eV 2 --> G_3
> > > e( 35 - 36) = -7.98657 eV 2 --> G_4
> > > e( 37 - 38) = -7.93692 eV 2 --> G_3
> > > e( 37 - 38) = -7.93692 eV 2 --> G_4
> > > e( 39 - 40) = -5.34727 eV 2 --> G_3
> > > e( 39 - 40) = -5.34727 eV 2 --> G_4
> > > e( 41 - 42) = -4.91485 eV 2 --> G_3
> > > e( 41 - 42) = -4.91485 eV 2 --> G_4
> > > e( 43 - 44) = -4.52985 eV 2 --> G_3
> > > e( 43 - 44) = -4.52985 eV 2 --> G_4
> > > e( 45 - 46) = -3.10125 eV 2 --> G_3
> > > e( 45 - 46) = -3.10125 eV 2 --> G_4
> > > e( 47 - 48) = -1.48519 eV 2 --> G_3
> > > e( 47 - 48) = -1.48519 eV 2 --> G_4
> > > e( 49 - 50) = -1.22583 eV 2 --> G_3
> > > e( 49 - 50) = -1.22583 eV 2 --> G_4
> > >
> > >
> **************************************************************************
> > >
> > > Still the Parity is missing?
> > > I saw some articles that report the parity interpretation with QE
> (Although
> > > most of works are with VASP).
> > > Thanks for your help.
> > >
> > > Best,
> > >
> > > On Fri, Sep 11, 2015 at 1:38 PM, Andrea Dal Corso <dalcorso at sissa.it>
> wrote:
> > >
> > > > The numbers indicate, for each band, the number of the
> representation of
> > > > the small group of K. The character table for the point group is
> written
> > > > in the output of the bands.x program and the number corresponds to
> the
> > > > number of the representation in the character table.
> > > >
> > > > HTH,
> > > >
> > > > Andrea
> > > >
> > > > On Fri, 2015-09-11 at 13:23 +0430, Mohsen Modaresi wrote:
> > > > > Dear users,
> > > > >
> > > > > I need parity wave of each bands of band structure (in some
> specific K
> > > > > points known as TRIM points) [PRB 76, 045302] to determine the
> > > > > topological-->trivial phase transition.
> > > > > In 2013 some body ask about the parity and Prof. Giannozzi suggest
> to use
> > > > > bands.x. I did and get a .rap file. But I can not find any
> document to
> > > > > understand the out file.
> > > > > Here for example, I bring data file for one K point (Gama point).
> > > > > %%%
> > > > > 0.000000 0.000000 0.000000 T
> > > > > 1 2 1 2 1 2 1 2
> > > > > 1 2
> > > > > 1 2 1 2 1 2 1 2
> > > > > 1 2
> > > > > 1 2 1 2 1 2 1 2
> > > > > 1 2
> > > > > 1 2 1 2 1 2 1 2
> > > > > 1 2
> > > > > 1 2 1 2 1 2 1 2
> > > > > 1 2
> > > > > %%%
> > > > >
> > > > > any suggestion is appreciated.
> > > > > Best,
> > > > >
> > > > > Mohsen Modarresi,
> > > > > Department of Physics, Ferdowsi University of Mashhad, Iran.
> > > > > Phone +98-913-345-2131
> > > > > _______________________________________________
> > > > > Pw_forum mailing list
> > > > > Pw_forum at pwscf.org
> > > > > http://pwscf.org/mailman/listinfo/pw_forum
> > > >
> > > > --
> > > > Andrea Dal Corso Tel. 0039-040-3787428
> > > > SISSA, Via Bonomea 265 Fax. 0039-040-3787249
> > > > I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
> > > >
> > > >
> > > > _______________________________________________
> > > > Pw_forum mailing list
> > > > Pw_forum at pwscf.org
> > > > http://pwscf.org/mailman/listinfo/pw_forum
> > > >
> > >
> > >
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
> Andrea Dal Corso Tel. 0039-040-3787428
> SISSA, Via Bonomea 265 Fax. 0039-040-3787249
> I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
>
>
>
>
> ------------------------------
>
> Message: 2
> Date: Fri, 11 Sep 2015 18:25:53 +0800
> From: Yue-Wen Fang <yuewen.fang at gmail.com>
> Subject: Re: [Pw_forum] kpoints for transmission calculations and
> complex band structures?
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAMUwqQeBNEdH3ZSm6Xik1CwotD4Ojd2nfv8xiVcEqpiTJkXyvA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Dr. Filipe,
>
> Thank you for your kind assistance! It seems that I cannot get empirical
> parameters here, thus performing many tests for k grid convergence as you
> said could be the only way to settle the matter.
>
> Bests
> Fang
>
>
>
> 2015-09-11 11:34 GMT+08:00 Filipe Camargo Dalmatti Alves Lima <
> flima at if.usp.br>:
>
> > Dear Fang,
> >
> > Unfornately I don't have any experience with the systems you are
> > investigating, but I'll add my comments that might provide you some
> > insights.
> >
> > The answer for your question is simple but will require some effort to
> > accomplish it: you must test your system and make sure the properties are
> > converged.
> >
> > Convergence means the following: As you increase a given parameter that
> > you are tracking, the results are not changing anymore.
> >
> > In order to achieve that for your systems, I would recommend two things:
> >
> > 1) Look for the literature and check the parameters they used the same
> > systems.
> >
> > 2) Do a series of tests increasing the parameters at a point that the
> > properties you are investigating are not changing anymore. We all know
> that
> > for some systems these tests might be prohibitive (this is why the step 1
> > is so important). In that case, go for the best grid you can simulate and
> > honestly note that on the reports. Just to remember you, if the DOS and
> > total energy are converged, your tests for band structure can be only
> NSCF.
> > But please MAKE A BACKUP of your ".save" folder (if you are using the
> > wf_collect=.true.) because the NSCF messes up with the restart.
> >
> >
> > I hope you find at least part of these insights useful.
> >
> > Best regards,
> >
> > Filipe
> >
> >
> >
> >
> >
> >
> > On Sun, Sep 6, 2015 at 8:31 AM, Yue-Wen Fang <yuewen.fang at gmail.com>
> > wrote:
> >
> >> Dear all,
> >>
> >> For a junction, e.g. Fe/MgO/Fe MTJ with a=b=2.8, c = 34 angstrom, a
> >> general DOS calculation usually require a kgrid as 11*11*1, however,
> could
> >> anyone tell me how many kpoints do I need to set for it in transmission
> >> calculation and complex band structure calculation, respectively?
> >>
> >> Thank you in advance!
> >>
> >> Bests
> >> Fang
> >>
> >> --
> >>
> >>
> ------------------------------------------------------------------------------------------------------------
> >> Yue-Wen FANG, PhD candidate
> >> Key Laboratory of Polar Materials and Devices, Ministry of Education
> >> <http://clpm.ecnu.edu.cn/>
> >> East China Normal University <http://english.ecnu.edu.cn/>
> >>
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> > --
> > _________________________________________
> > Dr. Filipe Camargo Dalmatti Alves Lima
> > Pos-Doc at Materials Physics Department.
> > University of S?o Paulo, Physics Institute, Brazil.
> > Phones: +55 (11) 3091-6881 (USP)
> > +55 (11) 97408-2755 (Cellphone - Vivo)
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
>
> ------------------------------------------------------------------------------------------------------------
> Yue-Wen FANG, PhD candidate
> Key Laboratory of Polar Materials and Devices, Ministry of Education
> <http://clpm.ecnu.edu.cn/>
> East China Normal University <http://english.ecnu.edu.cn/>
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> ------------------------------
>
> Message: 3
> Date: Fri, 11 Sep 2015 18:48:28 +0800
> From: Yue-Wen Fang <yuewen.fang at gmail.com>
> Subject: Re: [Pw_forum] Problem with phonon dispersion: q2r no flfrc
> produced
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAMUwqQdAX_nmqXFiy7iV8wwPTdOp_CGpkF4--AGEDHoNsJVo5w at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Stephan,
>
> This error could be caused by the dyn files. Please confirm that all the
> dyn files at each q pint are generated by ph.x successfully.
>
> Bests
> Fang
>
> 2015-09-09 18:23 GMT+08:00 Ludwig, Stephan <
> stephan.ludwig at pi1.physik.uni-stuttgart.de>:
>
> > ?
> >
> > -----Original message-----
> > *From:* Ludwig, Stephan <stephan.ludwig at pi1.physik.uni-stuttgart.de>
> > *Sent:* Thursday 13th August 2015 19:45
> > *To:* Forum, PWSCF (pw_forum at pwscf.org) <pw_forum at pwscf.org>
> > *Subject:* q2r no flfrc produced
> >
> > Hi,
> >
> > I try to compute phonon dispersion and DOS. ph.x seems to work fine.
> >
> > When I continue with the q2r routine with the following input:
> >
> >
> > ?&input
> > fildyn='BaFe2As2_20K.dyn',
> > zasr='simple',
> > flfrc ='BaFe2As2_20K101010.fc'
> > /
> >
> >
> > q2r < q2r.in > q2r.out
> >
> >
> > I receive the following q2r.out-file:
> >
> >
> >
> > Program Q2R v.5.1 starts on 13Aug2015 at 19:14: 5
> >
> > 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 1 processors
> >
> > reading grid info from file BaFe2As2_20K.dyn0
> > reading force constants from file BaFe2As2_20K.dyn1
> > Dielectric Tensor not found
> > nqs= 1
> > q= 0.00000000 0.00000000 0.00000000
> > reading force constants from file BaFe2As2_20K.dyn2
> > nqs= 2
> > q= -0.25000000 0.24820112 0.10764911
> > q= 0.25000000 -0.24820112 -0.10764911
> > reading force constants from file BaFe2As2_20K.dyn3
> > nqs= 1
> > q= 0.50000000 -0.49640224 -0.21529822
> > reading force constants from file BaFe2As2_20K.dyn4
> > nqs= 2
> > q= 0.25000000 0.24820112 -0.10764911
> > q= -0.25000000 -0.24820112 0.10764911
> > reading force constants from file BaFe2As2_20K.dyn5
> > nqs= 2
> > q= 0.00000000 0.49640224 0.00000000
> > q= 0.00000000 -0.49640224 0.00000000
> > reading force constants from file BaFe2As2_20K.dyn6
> > nqs= 2
> > q= 0.75000000 -0.24820112 -0.32294733
> > q= -0.75000000 0.24820112 0.32294733
> > reading force constants from file BaFe2As2_20K.dyn7
> > nqs= 2
> > q= 0.50000000 0.00000000 -0.21529822
> > q= -0.50000000 0.00000000 0.21529822
> > reading force constants from file BaFe2As2_20K.dyn8
> > nqs= 1
> > q= -0.50000000 -0.49640224 0.21529822
> > reading force constants from file BaFe2As2_20K.dyn9
> > nqs= 2
> > q= -0.75000000 -0.24820112 0.32294733
> > q= 0.75000000 0.24820112 -0.32294733
> > reading force constants from file BaFe2As2_20K.dyn10
> > nqs= 1
> > q= 0.00000000 -0.99280447 0.00000000
> > reading force constants from file BaFe2As2_20K.dyn11
> > nqs= 2
> > q= 0.25000000 -0.24820112 0.10764911
> > q= -0.25000000 0.24820112 -0.10764911
> > reading force constants from file BaFe2As2_20K.dyn12
> > nqs= 2
> > q= 0.00000000 0.00000000 0.21529822
> > q= 0.00000000 0.00000000 -0.21529822
> > reading force constants from file BaFe2As2_20K.dyn13
> > nqs= 2
> > q= 0.75000000 -0.74460336 -0.10764911
> > q= -0.75000000 0.74460336 0.10764911
> > reading force constants from file BaFe2As2_20K.dyn14
> > nqs= 2
> > q= 0.50000000 -0.49640224 0.00000000
> > q= -0.50000000 0.49640224 0.00000000
> > reading force constants from file BaFe2As2_20K.dyn15
> > nqs= 2
> > q= 0.50000000 0.00000000 0.00000000
> > q= -0.50000000 0.00000000 0.00000000
> > reading force constants from file BaFe2As2_20K.dyn16
> > nqs= 2
> > q= 0.25000000 0.24820112 0.10764911
> > q= -0.25000000 -0.24820112 -0.10764911
> > reading force constants from file BaFe2As2_20K.dyn17
> > nqs= 2
> > q= 1.00000000 -0.49640224 -0.21529822
> > q= -1.00000000 0.49640224 0.21529822
> > reading force constants from file BaFe2As2_20K.dyn18
> > nqs= 2
> > q= 0.75000000 -0.24820112 -0.10764911
> > q= -0.75000000 0.24820112 0.10764911
> > reading force constants from file BaFe2As2_20K.dyn19
> > nqs= 2
> > q= -0.25000000 -0.74460336 0.32294733
> > q= 0.25000000 0.74460336 -0.32294733
> > reading force constants from file BaFe2As2_20K.dyn20
> > nqs= 2
> > q= -0.50000000 -0.49640224 0.43059643
> > q= 0.50000000 0.49640224 -0.43059643
> > reading force constants from file BaFe2As2_20K.dyn21
> > nqs= 2
> > q= 0.25000000 -1.24100559 0.10764911
> > q= -0.25000000 1.24100559 -0.10764911
> > reading force constants from file BaFe2As2_20K.dyn22
> > nqs= 2
> > q= 0.00000000 -0.99280447 0.21529822
> > q= 0.00000000 0.99280447 -0.21529822
> > reading force constants from file BaFe2As2_20K.dyn23
> > nqs= 2
> > q= 0.00000000 -0.49640224 0.21529822
> > q= 0.00000000 0.49640224 -0.21529822
> > reading force constants from file BaFe2As2_20K.dyn24
> > nqs= 2
> > q= -0.25000000 -0.24820112 0.32294733
> > q= 0.25000000 0.24820112 -0.32294733
> > reading force constants from file BaFe2As2_20K.dyn25
> > nqs= 2
> > q= 0.50000000 -0.99280447 0.00000000
> > q= -0.50000000 0.99280447 0.00000000
> > reading force constants from file BaFe2As2_20K.dyn26
> > nqs= 2
> > q= 0.25000000 -0.74460336 0.10764911
> > q= -0.25000000 0.74460336 -0.10764911
> > reading force constants from file BaFe2As2_20K.dyn27
> > nqs= 1
> > q= -0.50000000 0.49640224 -0.21529822
> > reading force constants from file BaFe2As2_20K.dyn28
> > nqs= 2
> > q= -0.75000000 0.74460336 -0.10764911
> > q= 0.75000000 -0.74460336 0.10764911
> > reading force constants from file BaFe2As2_20K.dyn29
> > nqs= 1
> > q= 0.00000000 0.00000000 -0.43059643
> > reading force constants from file BaFe2As2_20K.dyn30
> > nqs= 2
> > q= -0.25000000 0.74460336 -0.32294733
> > q= 0.25000000 -0.74460336 0.32294733
> > reading force constants from file BaFe2As2_20K.dyn31
> > nqs= 2
> > q= -0.50000000 0.99280447 -0.21529822
> > q= 0.50000000 -0.99280447 0.21529822
> > reading force constants from file BaFe2As2_20K.dyn32
> > nqs= 2
> > q= 0.25000000 0.24820112 -0.53824554
> > q= -0.25000000 -0.24820112 0.53824554
> > reading force constants from file BaFe2As2_20K.dyn33
> > nqs= 2
> > q= 0.00000000 0.49640224 -0.43059643
> > q= 0.00000000 -0.49640224 0.43059643
> > reading force constants from file BaFe2As2_20K.dyn34
> > nqs= 1
> > q= -1.00000000 0.00000000 0.00000000
> > reading force constants from file BaFe2As2_20K.dyn35
> > nqs= 2
> > q= -1.25000000 0.24820112 0.10764911
> > q= 1.25000000 -0.24820112 -0.10764911
> > reading force constants from file BaFe2As2_20K.dyn36
> > nqs= 1
> > q= -0.50000000 -0.49640224 -0.21529822
> >
> > q-space grid ok, #points = 64
> >
> > fft-check success (sum of imaginary terms < 10^-12)
> >
> > Q2R : 0.09s CPU 0.09s WALL
> >
> >
> > This run was terminated on: 19:14: 5 13Aug2015
> >
> >
> >
> =------------------------------------------------------------------------------=
> > JOB DONE.
> >
> >
> =------------------------------------------------------------------------------=
> >
> > ?
> >
> > This seems to end fine, but there is no flfrc-file produced.
> >
> > Can anybody help please?
> >
> >
> > Thanks and Regards
> >
> >
> > Stephan
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
>
> ------------------------------------------------------------------------------------------------------------
> Yue-Wen FANG, PhD candidate
> Key Laboratory of Polar Materials and Devices, Ministry of Education
> <http://clpm.ecnu.edu.cn/>
> East China Normal University <http://english.ecnu.edu.cn/>
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> ------------------------------
>
> Message: 4
> Date: Fri, 11 Sep 2015 11:07:10 -0500
> From: reyna mendez camacho <reyna129b at hotmail.com>
> Subject: [Pw_forum] Cut-off and 6 core
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Message-ID: <SNT151-W35D1F77B3AFDA9DD01AE05F6500 at phx.gbl>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hello, good day:
> I have two questions.
> 1.-The specifications of the computer you recently installed QE,
> says:Processor: 6-Core Intel Xeon E5Cores number: 6
> Mi question is: in the .out file says: Parallel version (MPI & OpenMP),
> running on 12 processor cores Number of MPI processes:
> 1 Threads/MPI process: 12
> I do not understand why recognizes 12 cores?, and is running on all cores
> or just one?
> 2.- The second question is: I change the ecutwfc=100.D0, ecutrho=400.D0,
> Run the .in file,
>
>
>
>
>
> Reyna M?ndez Camacho.
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> ------------------------------
>
> Message: 5
> Date: Fri, 11 Sep 2015 11:15:26 -0500
> From: reyna mendez camacho <reyna129b at hotmail.com>
> Subject: [Pw_forum] FW: Cut-off and 6 core
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Message-ID: <SNT151-W58C99DF141A25A9417BACFF6500 at phx.gbl>
> Content-Type: text/plain; charset="iso-8859-1"
>
>
>
> M. C. Reyna M?ndez Camacho.
>
> From: reyna129b at hotmail.com
> To: pw_forum at pwscf.org
> Subject: Cut-off and 6 core
> Date: Fri, 11 Sep 2015 11:07:10 -0500
>
>
>
>
> Hello, good day:
> I have two questions.
> 1.-The specifications of the computer you recently installed QE,
> says:Processor: 6-Core Intel Xeon E5Cores number: 6
> Mi question is: in the .out file says: Parallel version (MPI & OpenMP),
> running on 12 processor cores Number of MPI processes:
> 1 Threads/MPI process: 12
> I do not understand why recognizes 12 cores?, and is running on all cores
> or just one?
> 2.- The second question is: I change the ecutwfc=100.D0, ecutrho=400.D0,
> Run the .in file and one file with name CRASH containing the following:
> task # 0 from diropn : error # 10 error opening
> /Users/sqs-ciacyt/espresso-5.1/tempdir/CO.wfc1
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with
> errorcode 1.
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.You may
> or may not see output from other processes, depending onexactly when Open
> MPI kills
> them.--------------------------------------------------------------------------
>
>
>
>
> with ecutwfc< 100.D0 I do not have that problem.
> Thanks an sorry for the inconvenience.
> Best Regards.
> Reyna M?ndez Camacho.
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 6
> Date: Fri, 11 Sep 2015 15:10:31 -0400
> From: Peter Cybertron <petercybertron at gmail.com>
> Subject: [Pw_forum] magnetic anisotropy calculation using
> fully-relativistic PPs
> To: pw_forum at pwscf.org
> Message-ID: <55F32727.3070003 at gmail.com>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Hi,
>
> I am working in University of Florida as a postdoc.
> I am exploring the spin-orbital calculations using pwscf, and I
> encounter a very slow convergence like this:
> > grep estimated scf.out
> estimated scf accuracy < 0.00000004 Ry
> ... (100 similar lines)
> estimated scf accuracy < 0.00000003 Ry
> > grep "total energy" scf.out
> ...
> total energy = -3667.91077719 Ry
> total energy = -3667.91078176 Ry
> total energy = -3667.91077642 Ry
> total energy = -3667.91078300 Ry
>
> Although the convergence of total energy seems OK (down to 0.00001 Ry ~
> 0.0001 eV = 0.1 meV), I still feel uncomfortable since I never encounter
> such a problem without spin-orbit interactions.
>
> I downloaded the ultrasoft and PAW pseudopotentials from PSLib and I am
> using the PBE flavor of XC functional. The system I am studying is a two
> dimensional magnetic insulator.
>
> The parameters I am using are:
> constrained_magnetization = 'total direction'
> fixed_magnetization(3) = 0.0
> lambda = 0.2
> ecutwfc = 30.0 ,
> ecutrho = 300.0 ,
> occupations = 'smearing' ,
> degauss = 0.005,
> smearing = 'mv' ,
> nosym=.true.
> mixing_mode = 'local-TF' ,
> mixing_beta = 0.9 ,
> diagonalization = 'david' ,
>
> Which parameter on earth keep my calculations non-converged?
>
> Best,
> Yun-Peng
>
>
> ------------------------------
>
> Message: 7
> Date: Sat, 12 Sep 2015 02:03:34 +0600
> From: Kanak Datta <kanakeee08 at gmail.com>
> Subject: [Pw_forum] Projected DOS
> To: pw_forum at pwscf.org
> Message-ID:
> <
> CAPGf_QHOJn41H2ou-2kfR5UYKkO7+MPSH_LGG+YA69Z+BRXXbQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear researchers
>
> I have been working on bilayer TMDC materials. I have been facing problems
> with projwfc package.
>
> Although, for monolayer 2D materials, I was able to extract PDOS and the
> simulation worked fine , whenever I tried a bilayer structure, the projwfc
> would give the following error:
>
> "Error in routine do_projwfc (5010):
> reading projwfc namelist"
>
>
> My file for projwfc :
>
> &PROJWFC
>
> prefix='MoSSeAAA187',
> outdir='D:\QuantumEspresso\Quantum Espresso 64-bit
> 5.1.2-mpich2\MoSSeAAA187\outdir',
>
> Emin=-30.0,
> Emax=50.0,
> DeltaE=0.1,
> flipdos='MoSSeAAA187.pdos_tot',
> filproj='MoSSeAAA1871.dos',
>
> /
>
> I cant figure out what's wrong with it. I am using ultrasoft pseudopotatial
> with PBE exchange cor-relation. Can anyone help me?
> Thanks in advance
>
> Sincerely
>
> Kanak
> EEE, BUET
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 8
> Date: Fri, 11 Sep 2015 16:05:21 -0400
> From: Peter Cybertron <petercybertron at gmail.com>
> Subject: Re: [Pw_forum] Projected DOS
> To: pw_forum at pwscf.org
> Message-ID: <55F33401.70405 at gmail.com>
> Content-Type: text/plain; charset="windows-1252"
>
> According the the error message "reading projwfc namelist", I think the
> error comes from the format of your input file, are you sure it is OK to
> include blank lines in your input file?
>
> Yun-Peng
>
> On 09/11/2015 04:03 PM, Kanak Datta wrote:
> > Dear researchers
> >
> > I have been working on bilayer TMDC materials. I have been facing
> > problems with projwfc package.
> >
> > Although, for monolayer 2D materials, I was able to extract PDOS and
> > the simulation worked fine , whenever I tried a bilayer structure, the
> > projwfc would give the following error:
> >
> > "Error in routine do_projwfc (5010):
> > reading projwfc namelist"
> >
> >
> > My file for projwfc :
> >
> > &PROJWFC
> >
> > prefix='MoSSeAAA187',
> > outdir='D:\QuantumEspresso\Quantum Espresso 64-bit
> > 5.1.2-mpich2\MoSSeAAA187\outdir',
> >
> > Emin=-30.0,
> > Emax=50.0,
> > DeltaE=0.1,
> > flipdos='MoSSeAAA187.pdos_tot',
> > filproj='MoSSeAAA1871.dos',
> >
> > /
> >
> > I cant figure out what's wrong with it. I am using ultrasoft
> > pseudopotatial with PBE exchange cor-relation. Can anyone help me?
> > Thanks in advance
> >
> > Sincerely
> >
> > Kanak
> > EEE, BUET
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
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>
> ------------------------------
>
> Message: 9
> Date: Sat, 12 Sep 2015 00:46:27 +0430
> From: azadeh aezami <a.aezami at gmail.com>
> Subject: Re: [Pw_forum] magnetic anisotropy calculation using
> fully-relativistic PPs
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAFVwmf+0wvzfmsOk3y+6ZVPa_ZEnoPxp8wVZ0pw6DQwOiGkWJw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> On Sep 11, 2015 11:44 PM, "Peter Cybertron" <petercybertron at gmail.com>
> wrote:
>
> > Hi,
> >
> > I am working in University of Florida as a postdoc.
> > I am exploring the spin-orbital calculations using pwscf, and I
> > encounter a very slow convergence like this:
> > > grep estimated scf.out
> > estimated scf accuracy < 0.00000004 Ry
> > ... (100 similar lines)
> > estimated scf accuracy < 0.00000003 Ry
> > > grep "total energy" scf.out
> > ...
> > total energy = -3667.91077719 Ry
> > total energy = -3667.91078176 Ry
> > total energy = -3667.91077642 Ry
> > total energy = -3667.91078300 Ry
> >
> > Although the convergence of total energy seems OK (down to 0.00001 Ry ~
> > 0.0001 eV = 0.1 meV), I still feel uncomfortable since I never encounter
> > such a problem without spin-orbit interactions.
> >
> > I downloaded the ultrasoft and PAW pseudopotentials from PSLib and I am
> > using the PBE flavor of XC functional. The system I am studying is a two
> > dimensional magnetic insulator.
> >
> > The parameters I am using are:
> > constrained_magnetization = 'total direction'
> > fixed_magnetization(3) = 0.0
> > lambda = 0.2
> > ecutwfc = 30.0 ,
> > ecutrho = 300.0 ,
> > occupations = 'smearing' ,
> > degauss = 0.005,
> > smearing = 'mv' ,
> > nosym=.true.
> > mixing_mode = 'local-TF' ,
> > mixing_beta = 0.9 ,
> > diagonalization = 'david' ,
> >
> > Which parameter on earth keep my calculations non-converged?
> >
> > Best,
> > Yun-Peng
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 10
> Date: Fri, 11 Sep 2015 22:59:45 +0200 (CEST)
> From: Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> Subject: Re: [Pw_forum] magnetic anisotropy calculation using
> fully-relativistic PPs
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <alpine.LSU.2.03.1509112256320.24274 at chem.uzh.ch>
> Content-Type: text/plain; charset="iso-8859-15"
>
>
> Dear Peter (or Yun-Peng??),
>
> Two wild guesses: 1) Did you check that the cut-off energies employed
> are sufficient? 2) The 'mixing_beta' is very large; the smaller this
> value, the tighter the convergence. Well, up to some limit; I would try a
> value closer to 0.3 or so. (If your system has a band gap, I do not know
> how the 'mv' broadening affects the occupation numbers.)
>
> Greetings from Paris,
>
> apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris
> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
>
>
> On Fri, 11 Sep 2015, Peter Cybertron wrote:
>
> > Hi,
> >
> > I am working in University of Florida as a postdoc.
> > I am exploring the spin-orbital calculations using pwscf, and I
> > encounter a very slow convergence like this:
> > > grep estimated scf.out
> > estimated scf accuracy < 0.00000004 Ry
> > ... (100 similar lines)
> > estimated scf accuracy < 0.00000003 Ry
> > > grep "total energy" scf.out
> > ...
> > total energy = -3667.91077719 Ry
> > total energy = -3667.91078176 Ry
> > total energy = -3667.91077642 Ry
> > total energy = -3667.91078300 Ry
> >
> > Although the convergence of total energy seems OK (down to 0.00001 Ry ~
> > 0.0001 eV = 0.1 meV), I still feel uncomfortable since I never encounter
> > such a problem without spin-orbit interactions.
> >
> > I downloaded the ultrasoft and PAW pseudopotentials from PSLib and I am
> > using the PBE flavor of XC functional. The system I am studying is a two
> > dimensional magnetic insulator.
> >
> > The parameters I am using are:
> > constrained_magnetization = 'total direction'
> > fixed_magnetization(3) = 0.0
> > lambda = 0.2
> > ecutwfc = 30.0 ,
> > ecutrho = 300.0 ,
> > occupations = 'smearing' ,
> > degauss = 0.005,
> > smearing = 'mv' ,
> > nosym=.true.
> > mixing_mode = 'local-TF' ,
> > mixing_beta = 0.9 ,
> > diagonalization = 'david' ,
> >
> > Which parameter on earth keep my calculations non-converged?
> >
> > Best,
> > Yun-Peng
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> ------------------------------
>
> Message: 11
> Date: Fri, 11 Sep 2015 21:01:44 +0001
> From: Youssef <aharbil at gmail.com>
> Subject: [Pw_forum] magnetic anisotropy calculation using
> fully-relativistic PPs
> To: petercybertron at gmail.com
> Cc: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1442005244.24345.0 at smtp.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Yun-Peng,
>
> Generally non-collinear calculation is hardest to converge, but I can't
> figure it out without knowing your physical system nor without a
> complete scf file.
>
> But firstly, you should reduce your mixing factor instead of increase
> it , start with mixing_beta = 0.1 and compare.
>
> Youssef Aharbil,
> Laboratory of Physics and Chemistry of Materials
> Faculty of sciences Ben msik, Casablanca
> Morocco
>
>
>
>
>
>
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>
> ------------------------------
>
> Message: 12
> Date: Fri, 11 Sep 2015 17:34:04 -0400
> From: Peter Cybertron <petercybertron at gmail.com>
> Subject: Re: [Pw_forum] magnetic anisotropy calculation using
> fully-relativistic PPs
> To: Youssef <aharbil at gmail.com>
> Cc: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <55F348CC.3030700 at gmail.com>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Thank you for your suggestion, I will first try a smaller beta.
>
> Yun-Peng
>
> On 09/11/2015 05:00 PM, Youssef wrote:
> > Dear Yun-Peng,
> >
> > Generally non-collinear calculation is hardest to converge, but I
> > can't figure it out without knowing your physical system nor without a
> > complete scf file.
> >
> > But firstly, you should reduce your mixing factor instead of increase
> > it , start with mixing_beta = 0.1 and compare.
> >
> > Youssef Aharbil,
> > Laboratory of Physics and Chemistry of Materials
> > Faculty of sciences Ben msik, Casablanca
> > Morocco
> >
> >
> >
> >
> >
>
>
>
> ------------------------------
>
> Message: 13
> Date: Sat, 12 Sep 2015 08:08:14 +0800
> From: "yuewen.fang" <yuewen.fang at gmail.com>
> Subject: Re: [Pw_forum] magnetic anisotropy calculation using
> fully-relativistic PPs
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <55f36ce9.0582440a.59c71.6f82 at mx.google.com>
> Content-Type: text/plain; charset="us-ascii"
>
> An HTML attachment was scrubbed...
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>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 98, Issue 12
> ****************************************
>
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