[Pw_forum] Pw_forum Digest, Vol 53, Issue 23

Sanjay D. Gupta guptasanjay.56 at gmail.com
Mon Nov 14 08:10:03 CET 2011


~Best Regards
...........................................................
Sanjay D. Gupta
Research Fellow
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, Mobile-9879666643
email:guptasanjay_56 at yahoo.co.in
...........................................................


On Mon, Nov 14, 2011 at 10:07 AM, <pw_forum-request at pwscf.org> wrote:

> Send Pw_forum mailing list submissions to
>        pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>        http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
>        pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
>        pw_forum-owner at pwscf.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>   1. Re: QHA frequency is higher than *.freq (KangYun Song)
>   2. Re: Query on Xcrysden (Huiqun Zhou)
>   3. Problem with DFT + U calculations (Lai Jiang)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 13 Nov 2011 11:18:45 +0000
> From: KangYun Song <songsong19840614 at hotmail.com>
> Subject: Re: [Pw_forum] QHA frequency is higher than *.freq
> To: pwscf <pw_forum at pwscf.org>
> Message-ID: <COL113-W29A4F4173D14BAEB988022C8C30 at phx.gbl>
> Content-Type: text/plain; charset="gb2312"
>
>
>
>
> Yun Song,Kang
> Department Physical Science and Technology of  Inner Mongolia University.
>
>
>
>
> From: songsong19840614 at hotmail.com
> To: pw_forum at pwscf.org
> Date: Fri, 11 Nov 2011 12:55:14 +0000
> Subject: Re: [Pw_forum] QHA frequency is higher than *.freq
>
>
>
>
>
> Hi,
>    The pdos is not similar to phonon dispersion and the frequency is not
> negative from ph.x.
>
> Yun Song,Kang
> Department Physical Science and Technology of  Inner Mongolia University.
>
>
>
>
> From: songsong19840614 at hotmail.com
> To: pw_forum at pwscf.org
> Date: Thu, 10 Nov 2011 12:15:50 +0000
> Subject: [Pw_forum] QHA frequency is higher than *.freq
>
>
>
>
> Hi,
>         Recently,I calculated the phonon dispersion.And I use the *.fc
> from matdyn q2r.x to calculate frequecy and pdos.But this is a problem the
> freqency from matdyn.x of QHA is higher than *.freq from matdyn.x of phonon
> dispersion calculation.Why?Could anyone help me?The other material I use
> this method did not meet this problem.
>         The matdyn.in of QHA is:
>
> &input
>    amass(1)=*,
>    amass(2)=*,
>    asr='crystal',
>    flfrc=*.fc,
>    flfrq='frequency'
> &end
> 1183
>     -0.33333   0.57735   0.81850   1.00000
>     -0.30555   0.52924   0.75029   1.00000
>     -0.30555   0.57735   0.75029   1.00000
> ??????
>
>       The matdyn.in of phonon dispersion calculating is :
>
> &input
>    asr='simple',  amass(1)=*, amass(2)=*,
>    flfrc='*.fc', flfrq='*.freq' ,la2F=.false. ,
>  /
> 85
>  0.0000000   0.0000000   0.3092146, wk =   0.0235294
>  0.0555560   0.0000000   0.3092146, wk =   0.0235294
>  0.1111110  -0.0000006   0.3092146, wk =   0.0235294
>  0.1666670   0.0000006   0.3092146, wk =   0.0235294
>  0.2222220   0.0000000   0.3092146, wk =   0.0235294
>  0.2777780   0.0000000   0.3092146, wk =   0.0235294
> ????
>
>
Dear
Yun Song,Kang,
you should have to correct your Edit.me file
as for example u have 4 atoms per unir cell then write like this
"ibrav=1
atoms="Cd1 Cd2 N1  N2"
mass="112.411 112.411  14.0067 14.0067"

Cheers...!!!!






> Yun Song,Kang
> Department Physical Science and Technology of  Inner Mongolia University.
>
> _______________________________________________ Pw_forum mailing list
> Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
> _______________________________________________ Pw_forum mailing list
> Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20111113/c3b103af/attachment-0001.htm
>
> ------------------------------
>
> Message: 2
> Date: Mon, 14 Nov 2011 11:41:41 +0800
> From: "Huiqun Zhou" <hqzhou at nju.edu.cn>
> Subject: Re: [Pw_forum] Query on Xcrysden
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID: <9049400A0E124656AC9501EECC6E6451 at solarflare>
> Content-Type: text/plain; format=flowed; charset="iso-8859-1";
>        reply-type=original
>
> When you try to use XCrysden from PWgui, you still need to have a copy of
> XCrysden to be installed in advance.
>
>
> dr. zhou huiqun
> @earth sciences, nanjing university, china
>
> ----- Original Message -----
> From: "Ren PJ" <renpj at dicp.ac.cn>
> To: <pw_forum at pwscf.org>
> Sent: Monday, November 07, 2011 10:50 PM
> Subject: Re: [Pw_forum] Query on Xcrysden
>
>
> >
> > There is a executable file which need not to install. The latest version
> > is 4.3. The url is: http://www-k3.ijs.si/kokalj/pwgui/
> >
> >
> >
> >
> > Pengju Ren
> > renpj at dicp.ac.cn
> > State  Key Laboratory of Catalysis,
> > Dalian Institute of Chemical Physics,
> > Chinese Academy of Sciences
> > 457 zhongshan Road, Dalian, 116023, P.R. China
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> ------------------------------
>
> Message: 3
> Date: Sun, 13 Nov 2011 23:31:49 -0500
> From: Lai Jiang <jianglai at sas.upenn.edu>
> Subject: [Pw_forum] Problem with DFT + U calculations
> To: pw_forum at pwscf.org
> Message-ID: <BLU0-SMTP246E9EC22BDF1927DE0943C80C00 at phx.gbl>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Greetings all,
>
> I'm having some problem getting convergence in my DFT +U calculations. My
> system is anti-ferromagnetic double perovskite Sr2FeWO6. It is
> experimentally an insulator but there are reports that state one needs
> Hubbard U on Fe 3d orbital to account for the on site repulsion. However
> after adding an U value it doesn't converge after 500 iterations and
> sometimes the job got killed by the batch system (not walltime, something
> like buffer overflow), typical pbs output looks like this (varies
> on different platform):
>
>
> Rank 16 [Wed Nov  9 23:21:11 2011] [c0-0c0s4n1] Fatal error in PMPI_Bcast:
> Message truncated, error stack:
> PMPI_Bcast(1308)......................: MPI_Bcast(buf=0x3e0def0,
> count=26208, MPI_DOUBLE_PRECISION, root=1, comm=0xc4000000) failed
> MPIR_Bcast(998).......................:
> MPIR_Bcast_scatter_ring_allgather(842):
> MPIR_Bcast_binomial(157)..............:
> MPID_nem_gni_lmt_start_recv(920)......: Message from rank 0 and tag 2
> truncated; 213408 bytes received but buffer size is 209664
> [0] ERROR - nem_gni_error_handler(): a transaction error was detected,error
> category 0x4 error code 0xb2e
> Rank 0 [Wed Nov  9 23:21:11 2011] [c0-0c0s4n0] GNI transaction error
> detected
> [NID 00009] 2011-11-09 23:21:11 Apid 1944384: initiated application
> termination
>
>
> And the pw.x output ends like this:
>
>
> atom   24   Tr[ns(na)]=   6.1782057
> atom   24   spin  1
> eigenvalues:  0.9740685 0.9841342 0.9842280 0.9899863 0.9914280
>  eigenvectors
>  1   0.0332876  0.0801355 -0.2854709  0.9362259 -0.1856276
>  2   0.0172615  0.0589306  0.8879786  0.1822775 -0.4177297
>  3   0.4670136  0.8765271 -0.0107306 -0.0778135  0.0861883
>  4  -0.0557289 -0.0272157  0.3597350  0.2894423  0.8848545
>  5   0.8816953 -0.4701756  0.0218145  0.0205958  0.0254629
>  occupations
>  0.990 -0.003  0.000  0.000  0.000
> -0.003  0.986  0.000 -0.001  0.000
>  0.000  0.000  0.984  0.003  0.001
>  0.000 -0.001  0.003  0.976  0.003
>  0.000  0.000  0.001  0.003  0.988
> atom   24   spin  2
> eigenvalues:  0.0394193 0.0400804 0.1166033 0.1376013 0.9206564
>  eigenvectors
>  1  -0.0457703 -0.2123040 -0.9448844 -0.2058039  0.1329300
>  2   0.1857246  0.9542619 -0.1868327 -0.1235578  0.0686851
>  3  -0.0675780 -0.0156072  0.1108752  0.1546050  0.9792822
>  4  -0.9788987  0.1940608 -0.0050595 -0.0004723 -0.0638113
>  5  -0.0245350 -0.0800506  0.2448840 -0.9583712  0.1206087
>  occupations
>  0.134 -0.017 -0.005  0.020 -0.002
> -0.017  0.049 -0.018  0.067 -0.011
> -0.005 -0.018  0.093 -0.205  0.034
>  0.020  0.067 -0.205  0.851 -0.090
> -0.002 -0.011  0.034 -0.090  0.127
> nsum =  49.3436516
>  exit write_ns
>
>     total cpu time spent up to now is     4234.0 secs
>
>     total energy              =   -5515.60273544 Ry
>     Harris-Foulkes estimate   =   -5515.60272792 Ry
>     estimated scf accuracy    <       0.00001279 Ry
>
>     total magnetization       =     0.00 Bohr mag/cell
>     absolute magnetization    =    32.50 Bohr mag/cell
>
>     iteration #102     ecut=    50.00 Ry     beta=0.20
>     Davidson diagonalization with overlap
> Application 1944384 exit codes: 1
> Application 1944384 exit signals: Killed
> Application 1944384 resources: utime ~4162s, stime ~88s
>
>
> My input file is:
>
>
> &control
>    calculation        =  'scf'
>    title              =  'Sr2FeWO6'
>    verbosity          =  'high'
>    restart_mode       =  'from_scratch'
>    pseudo_dir         =  '/workdir/jianglai/psp/gga'
>    etot_conv_thr      =  1.D-6
>    forc_conv_thr      =  2.D-4
>    disk_io            =  'low'
>    tstress            =  .true.
>    tprnfor            =  .true.
>    wf_collect         =  .true.
>    nstep              =  5000
> /
> &system
>    ibrav              =   -12
>    A                  =   11.301600
>    B                  =   5.613600
>    C                  =   15.885000
>    cosAC              =   -0.000366588948
>    nat                =   80
>    ntyp               =   5
>    nbnd               =   351
>    ecutwfc            =   50
>    occupations        =   'smearing'
>    degauss            =   2.D-3
>    nspin              =   2
>    starting_magnetization(2)    =0.5
>    starting_magnetization(3)    =-0.5
>    lda_plus_u         =   .true.
>    hubbard_U(2)       =   4
>    hubbard_U(3)       =   4
> /
> &electrons
>    electron_maxstep   =   500
>    startingwfc        =   'random'
>    diagonalization    =   'david'
>    mixing_mode        =   'plain'
>    mixing_beta        =   2.D-1
>    mixing_ndim        =   8
>    conv_thr           =   1.0D-8
>  /
> &IONS
>    bfgs_ndim          =   4
>    upscale            =   25
>    pot_extrapolation  =   'second_order'
>    wfc_extrapolation  =   'second_order'
> /
> &CELL
>    cell_dynamics      =   'bfgs'
>    press_conv_thr     =   5.D-1
> /
> ATOMIC_SPECIES
>    Sr    87.62   Sr.upf
>    Fe1   55.847  Fe.semi.upf
>    Fe2   55.847  Fe.semi.upf
>    W     183.85  W.fhi.UPF
>    O     15.999  O.upf
>
> ATOMIC_POSITIONS {crystal}
> Sr           0.499500   0.012900   0.124550
> Sr           0.500500   0.987100   0.875450
> Sr           0.750500   0.512900   0.125450
> Sr           0.749500   0.487100   0.374550
> Sr           0.499500   0.012900   0.624550
> Sr           0.500500   0.987100   0.375450
> Sr           0.750500   0.512900   0.625450
> Sr           0.749500   0.487100   0.874550
> Sr           0.999500   0.012900   0.124550
> Sr           0.000500   0.987100   0.875450
> Sr           0.250500   0.512900   0.125450
> Sr           0.249500   0.487100   0.374550
> Sr           0.250500   0.512900   0.625450
> Sr           0.249500   0.487100   0.874550
> Fe1           0.250000  -0.000000   0.250000
> Fe1           0.750000  -0.000000   0.750000
> Fe2           0.000000   0.500000   0.000000
> Fe2           0.500000   0.500000   0.500000
> Fe2           0.250000  -0.000000   0.750000
> Fe2           0.750000  -0.000000   0.250000
> Fe1          -0.000000   0.500000   0.500000
> Fe1           0.500000   0.500000   0.000000
> W            0.250000   0.000000   0.000000
> W            0.750000   0.000000   0.000000
> W           -0.000000   0.500000   0.250000
> W            0.500000   0.500000   0.250000
> W            0.250000  -0.000000   0.500000
> W            0.750000  -0.000000   0.500000
> W            0.000000   0.500000   0.750000
> W            0.500000   0.500000   0.750000
> O            0.023650   0.496000   0.129500
> O            0.976350   0.504000   0.870500
> O            0.226350   0.996000   0.120500
> O            0.273650   0.004000   0.379500
> O            0.023650   0.496000   0.629500
> O            0.976350   0.504000   0.370500
> O            0.226350   0.996000   0.620500
> O            0.273650   0.004000   0.879500
> O            0.523650   0.496000   0.129500
> O            0.476350   0.504000   0.870500
> O            0.726350   0.996000   0.120500
> O            0.773650   0.004000   0.379500
> O            0.523650   0.496000   0.629500
> O            0.476350   0.504000   0.370500
> O            0.726350   0.996000   0.620500
> O            0.773650   0.004000   0.879500
> O            0.359500   0.261000   0.012500
> O            0.640500   0.739000   0.987500
> O            0.890500   0.761000   0.237500
> O            0.609500   0.239000   0.262500
> O            0.359500   0.261000   0.512500
> O            0.640500   0.739000   0.487500
> O            0.890500   0.761000   0.737500
> O            0.609500   0.239000   0.762500
> O            0.859500   0.261000   0.012500
> O            0.140500   0.739000   0.987500
> O            0.390500   0.761000   0.237500
> O            0.109500   0.239000   0.262500
> O            0.859500   0.261000   0.512500
> O            0.140500   0.739000   0.487500
> O            0.390500   0.761000   0.737500
> O            0.109500   0.239000   0.762500
> O            0.121000   0.224000   0.488000
> O            0.879000   0.776000   0.512000
> O            0.129000   0.724000   0.762000
> O            0.371000   0.276000   0.738000
> O            0.121000   0.224000   0.988000
> O            0.879000   0.776000   0.012000
> O            0.129000   0.724000   0.262000
> O            0.371000   0.276000   0.238000
> O            0.621000   0.224000   0.488000
> O            0.379000   0.776000   0.512000
> O            0.629000   0.724000   0.762000
> O            0.871000   0.276000   0.738000
> O            0.621000   0.224000   0.988000
> O            0.379000   0.776000   0.012000
> O            0.629000   0.724000   0.262000
> O            0.871000   0.276000   0.238000
>
> K_POINTS (automatic)
> 2 4 1 1 1 1
>
> I checked quantum espresso example files 25 and in README it says one needs
> to set starting_ns_eigenvalues sometimes. I'm not sure whether it's the
> case here but I'm gonna try. Still I don't quite understand the eigenvalues
> and eigenvectors in write_ns routine. Are eigenvalues the energy of each of
> the five d orbitals? The what are the eigenvectors?
>
> That all said, if someone has experienced problems like this or knows why
> convergence is so slow here, please let me know.
>
> Thanks!
>
> Lai Jiang
> *********************************
> Department of Chemistry
> School of Arts and Sciences
> University of Pennsylvania
> *********************************
> 231 South 34th Street, Box 46
> Philadelphia, PA 19104
> Tel: 215-573-4241
> Fax: 215-573-2112
> Email: jianglai at sas.upenn.edu
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20111113/8c441ae5/attachment.htm
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest, Vol 53, Issue 23
> ****************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111114/a90ea40d/attachment.html>


More information about the users mailing list