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, <[email protected]> wrote: > Send Pw_forum mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > 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 <[email protected]> > Subject: Re: [Pw_forum] Parity wave function > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > 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 <[email protected]> > 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 > > > > > [email protected] > > > > > 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: [email protected] > > > > > > > > > > > > _______________________________________________ > > > > Pw_forum mailing list > > > > [email protected] > > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > > > > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > [email protected] > > > 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: [email protected] > > > > > ------------------------------ > > Message: 2 > Date: Fri, 11 Sep 2015 18:25:53 +0800 > From: Yue-Wen Fang <[email protected]> > Subject: Re: [Pw_forum] kpoints for transmission calculations and > complex band structures? > To: PWSCF Forum <[email protected]> > Message-ID: > < > camuwqqebnedh3zsm6xik1cwotd4ojd2nfv8xivceqpitjkx...@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 < > [email protected]>: > > > 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 <[email protected]> > > 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 > >> [email protected] > >> 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 > > [email protected] > > 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/> > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150911/ac9b8205/attachment-0001.html > > ------------------------------ > > Message: 3 > Date: Fri, 11 Sep 2015 18:48:28 +0800 > From: Yue-Wen Fang <[email protected]> > Subject: Re: [Pw_forum] Problem with phonon dispersion: q2r no flfrc > produced > To: PWSCF Forum <[email protected]> > Message-ID: > < > camuwqqdax_nmqxfiy7iv8wwptdop_cgpkf4--agedhonsjv...@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 < > [email protected]>: > > > ? > > > > -----Original message----- > > *From:* Ludwig, Stephan <[email protected]> > > *Sent:* Thursday 13th August 2015 19:45 > > *To:* Forum, PWSCF ([email protected]) <[email protected]> > > *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 > > [email protected] > > 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/> > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150911/d73f8b97/attachment-0001.html > > ------------------------------ > > Message: 4 > Date: Fri, 11 Sep 2015 11:07:10 -0500 > From: reyna mendez camacho <[email protected]> > Subject: [Pw_forum] Cut-off and 6 core > To: "[email protected]" <[email protected]> > Message-ID: <[email protected]> > 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. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150911/122f0e54/attachment-0001.html > > ------------------------------ > > Message: 5 > Date: Fri, 11 Sep 2015 11:15:26 -0500 > From: reyna mendez camacho <[email protected]> > Subject: [Pw_forum] FW: Cut-off and 6 core > To: "[email protected]" <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="iso-8859-1" > > > > M. C. Reyna M?ndez Camacho. > > From: [email protected] > To: [email protected] > 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 -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150911/0f819846/attachment-0001.html > > ------------------------------ > > Message: 6 > Date: Fri, 11 Sep 2015 15:10:31 -0400 > From: Peter Cybertron <[email protected]> > Subject: [Pw_forum] magnetic anisotropy calculation using > fully-relativistic PPs > To: [email protected] > Message-ID: <[email protected]> > 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 <[email protected]> > Subject: [Pw_forum] Projected DOS > To: [email protected] > Message-ID: > < > capgf_qhojn41h2ou-2kfr5uykko7+mpsh_lgg+ya69z+brx...@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 -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150912/fbc37d25/attachment-0001.html > > ------------------------------ > > Message: 8 > Date: Fri, 11 Sep 2015 16:05:21 -0400 > From: Peter Cybertron <[email protected]> > Subject: Re: [Pw_forum] Projected DOS > To: [email protected] > Message-ID: <[email protected]> > 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 > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150911/940d5aef/attachment-0001.html > > ------------------------------ > > Message: 9 > Date: Sat, 12 Sep 2015 00:46:27 +0430 > From: azadeh aezami <[email protected]> > Subject: Re: [Pw_forum] magnetic anisotropy calculation using > fully-relativistic PPs > To: PWSCF Forum <[email protected]> > Message-ID: > < > cafvwmf+0wvzfmsok3y+6zvpa_zenopxp8wvz0pw6dqwoigk...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > On Sep 11, 2015 11:44 PM, "Peter Cybertron" <[email protected]> > 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 > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150912/41fa8b5b/attachment-0001.html > > ------------------------------ > > Message: 10 > Date: Fri, 11 Sep 2015 22:59:45 +0200 (CEST) > From: Ari P Seitsonen <[email protected]> > Subject: Re: [Pw_forum] magnetic anisotropy calculation using > fully-relativistic PPs > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > 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 / [email protected] / 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 > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > ------------------------------ > > Message: 11 > Date: Fri, 11 Sep 2015 21:01:44 +0001 > From: Youssef <[email protected]> > Subject: [Pw_forum] magnetic anisotropy calculation using > fully-relativistic PPs > To: [email protected] > Cc: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > 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 > > > > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150911/b6f01964/attachment-0001.html > > ------------------------------ > > Message: 12 > Date: Fri, 11 Sep 2015 17:34:04 -0400 > From: Peter Cybertron <[email protected]> > Subject: Re: [Pw_forum] magnetic anisotropy calculation using > fully-relativistic PPs > To: Youssef <[email protected]> > Cc: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > 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" <[email protected]> > Subject: Re: [Pw_forum] magnetic anisotropy calculation using > fully-relativistic PPs > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="us-ascii" > > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150912/62b15df9/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 98, Issue 12 > **************************************** >
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