[Pw_forum] Pw_forum Digest, Vol 51, Issue 7

Sanjay D. Gupta guptasanjay.56 at gmail.com
Sun Sep 4 15:14:28 CEST 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 Sun, Sep 4, 2011 at 6:07 PM, <pw_forum-request at pwscf.org> wrote:

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> Today's Topics:
>
>   1. Problem while Reading celldm of triclinic structure
>      (Sanjay D. Gupta)
>   2. Re: Problem while Reading celldm of triclinic structure
>      (Paolo Giannozzi)
>   3. problems with the new Martins-Troullier O pseudo
>      (giuseppe.mattioli at mlib.ism.cnr.it)
>   4. about PWscf PP generation (Robin H)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 4 Sep 2011 14:30:17 +0530
> From: "Sanjay D. Gupta" <guptasanjay.56 at gmail.com>
> Subject: [Pw_forum] Problem while Reading celldm of triclinic
>        structure
> To: pw_forum at pwscf.org
> Message-ID:
>        <CAOPqkQZS_iw-0rO1GCMRc1BDeOLoO+ozW4oJJoXQ2RfA7_Gk3w at mail.gmail.com
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear,
> Dear QE professionals,
> I am running a scf  calcuation for triclinic strcture but while reading
> input file it shows
> "Bad data for namelist object celldm
> Bad data for namelist object celldm"
>
> But program running without any error and giving output without considering
> the celldm(4) and celldm(5) from the input file.
>
> Here with i am pasting the output portion  of reading the name list  and
> input file.
>
> **************************************************
> Part of out put program
>
>
>     Program PWSCF v.4.3        starts on  4Sep2011 at 14:17:47
>
>     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/wiki/index.php/Citing_Quantum-ESPRESSO
>
>     Parallel version (MPI), running on     4 processors
>     R & G space division:  proc/pool =    4
>
>     Current dimensions of program PWSCF are:
>     Max number of different atomic species (ntypx) = 10
>     Max number of k-points (npk) =  40000
>     Max angular momentum in pseudopotentials (lmaxx) =  3
>     Waiting for input...
>
>     Subspace diagonalization in iterative solution of the eigenvalue
> problem:
>     a serial algorithm will be used
>
>
>   Stick Mesh
>   ----------
>   nst =  3101,  nstw =   449, nsts =  1537
>               n.st   n.stw   n.sts    n.g    n.gw   n.gs
>   min         775     112     384   30335    1673   10698
>   max         776     113     385   30338    1674   10713
>       3101     449    1537  121343    6695   42829
>
>
>
>     bravais-lattice index     =           14
>     lattice parameter (a_0)   =       8.8896  a.u.
>     unit-cell volume          =     897.7308 (a.u.)^3
>     number of atoms/cell      =            6
>     number of atomic types    =            3
>     number of electrons       =        49.00
>     number of Kohn-Sham states=           30
>     kinetic-energy cutoff     =      50.0000  Ry
>     charge density cutoff     =     400.0000  Ry
>     convergence threshold     =      1.0E-08
>     mixing beta               =       0.7000
>     number of iterations used =            8  local-TF  mixing
>     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
>     EXX-fraction              =        0.00
>
>     celldm(1)=   8.889603  celldm(2)=   1.241632  celldm(3)=   1.037384
>     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.125247
>
>     crystal axes: (cart. coord. in units of a_0)
>               a(1) = (   1.000000   0.000000   0.000000 )
>               a(2) = (   0.155510   1.231855   0.000000 )
>               a(3) = (   0.000000   0.000000   1.037384 )
>
>     reciprocal axes: (cart. coord. in units 2 pi/a_0)
>               b(1) = (  1.000000 -0.126241  0.000000 )
>               b(2) = (  0.000000  0.811784  0.000000 )
>               b(3) = (  0.000000  0.000000  0.963964 )
> *********************************************************************
>
>
> here with i am also pasting the input file for further details.
>
> &control
>    calculation = 'scf',
>    prefix='CuWO4',
>    restart_mode='from_scratch',
>    outdir='./'
>    pseudo_dir = '/PWSCF/pseudo/',
>    tstress = .true.
>    tprnfor = .true.
>    wf_collect = .true.
>    etot_conv_thr = 1.0d-5,
>    forc_conv_thr = 1.0d-4,
>  /
>  &system
>    ibrav= 14,
>    celldm(1) = 8.889603025,
>    celldm(2) = 1.241632288,
>    celldm(3) = 1.037383575,
>    celldm(4) = -0.029264993,
>    celldm(5) = -0.043078844,
>    celldm(6) =  0.1252466553,
>    nosym = .true.,
>    nat= 6,
>    ntyp= 3,
>    ecutwfc = 50,
>    ecutrho= 400,
>    occupations= 'smearing',
>    smearing= 'm-p',
>    degauss= 0.05,
>  /
>  &electrons
>     mixing_mode     = "local-TF",
>     mixing_beta     =  0.700000,
>     conv_thr        =  1.0d-08,
> /
> ATOMIC_SPECIES
> Cu  63.546  Cu.pbe-n-van_ak.UPF
> W   183.84  W.pbe-nsp-van.UPF
> O   15.9994 O.pbe-van_ak.UPF
> ATOMIC_POSITIONS (crystal)
> Cu   0.4953300000E+00    0.6597600000E+00    0.2448100000E+00
> W    0.2106000000E-01    0.1734800000E+00    0.2542900000E+00
> O    0.2491000000E+00    0.3535000000E+00    0.4245000000E+00
> O    0.2145000000E+00    0.8812000000E+00    0.4309000000E+00
> O    0.7353000000E+00    0.3803000000E+00    0.9810000000E-01
> O    0.7826000000E+00    0.9079000000E+00    0.5330000000E-01
> K_POINTS automatic
> 6 6 6 0 0 0
>
> Please suggest me more.
>
> Waiting for positive reply.
>
>
>
>
> ~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
> ...........................................................
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> ------------------------------
>
> Message: 2
> Date: Sun, 4 Sep 2011 11:19:24 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] Problem while Reading celldm of triclinic
>        structure
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <65A2705B-9FDC-47DE-B6D9-E1BC630CA25A at democritos.it>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
>
> On Sep 4, 2011, at 11:00 , Sanjay D. Gupta wrote:
>
> >     celldm(4) = ?0.029264993,
> >     celldm(5) = ?0.043078844,
>
> the "minus" sign in front of the numbers is not a minus,
> it is a dash. Compare with the correct character:

Dear Sir,
Thank you very much
This was my silly mistake now its working fine.
Thanks once again for quick reply.
With kind Regards
Sanjay D Gupta



> >     celldm(4) = -0.029264993,
> >     celldm(5) = -0.043078844,
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Sun,  4 Sep 2011 13:37:49 +0200
> From: giuseppe.mattioli at mlib.ism.cnr.it
> Subject: [Pw_forum] problems with the new Martins-Troullier O pseudo
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <20110904133749.3x4zy8ri84c8www0 at webmail.sic.rm.cnr.it>
> Content-Type: text/plain;       charset=ISO-8859-1;     DelSp="Yes";
>        format="flowed"
>
>
> Dear all
>
> My 4.3.2 QE version (but I tried also with older ones) crashes when
> used with the new O.pbe-mt.UPF pseudopotential. No problems with other
> ones, so the error  should depend on the new PP file.
> The output stops at
>
>      Program PWSCF v.4.3.2      starts on  4Sep2011 at 13:25:53
>
>      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/wiki/index.php/Citing_Quantum-ESPRESSO
>
>      Parallel version (MPI), running on     4 processors
>      R & G space division:  proc/pool =    4
>
>      Current dimensions of program PWSCF are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
>      Waiting for input...
>      Reading input from stdin
> rank 0 in job 17  debian_53881   caused collective abort of all ranks
>   exit status of rank 0: killed by signal 9
>
> and my nohup.out file contains
>
> ##################################################################
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=1)
> # ERROR IN: iotk_scan_attr (iotk_attr+CHARACTER1_0.f90:207)
> # CVS Revision: 1.21
> #################################################################
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
>
> What's wrong?
>
> Yours
>
> Giuseppe
>
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
>
>
>
>
>
> ------------------------------
>
> Message: 4
> Date: Sun, 4 Sep 2011 20:37:09 +0800
> From: Robin H <robinshy at gmail.com>
> Subject: [Pw_forum] about PWscf PP generation
> To: pw_forum at pwscf.org
> Message-ID:
>        <CALd2EARMm3Sk6hLhviY2mx-m6rZFS6KetYAyzfZp36cyQmQ2Bw at mail.gmail.com
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hello everyone, I used revisedPBE to generate  PWscf  PP of La atom.But for
> the first time I met a mistake like this
>  Program LD1 v.4.3.1        starts on  4Sep2011 at 19:53:36
>     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/wiki/index.php/Citing_Quantum-ESPRESSO
>     Parallel version (MPI), running on     1 processors
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from el_config : error #        12
>     wavefunction 5S found too many times
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     stopping ...
> [unset]: aborting job:
> application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
> since the input is like this
>  &input
>    title='La'
>    zed=57.
>    rel=1,
>    config='[Xe] 5s2.00 5p6.00 6s2.00 5d1.00',
>    iswitch=3,
>    dft='revPBE'
>  /
>  &inputp
>   lloc=1,
>   pseudotype=3,
>   nlcc=.true.,
>   tm=.true.,
>   file_pseudopw='La.revPBE.UPF',
>  /
> 5
> 5D  3  2  1.00   0.00  2.20  2.20
> 5D  3  2  0.00   0.05  2.20  2.20
> 6S  1  0  2.00   0.00  2.20  2.20
> 6S  1  0  0.00   0.05  2.20  2.20
> 5P  2  1  6.00   0.00  2.20  2.00
>  Is there anything wrong in my electric configuration of La?
> as I changed like this :
> &input
>    title='La'
>    zed=57.
>    rel=1,
>    config='[Xe] 5s2.00 5p6.00 6s1.50 5d1.00 6p0.50',
>    iswitch=3,
>    dft='revPBE'
>  /
>  &inputp
>   lloc=1,
>   pseudotype=3,
>   nlcc=.true.,
>   tm=.true.,
>   file_pseudopw='La.revPBE.UPF',
>  /
> 5
> 5S  1  0  2.00   0.00  2.20  2.20
> 5P  2  1  6.00   0.00  2.20  2.20
> 5D  3  2  1.00   0.00  2.20  2.20
> 6S  1  0  1.50   0.00  2.20  2.20
> 6P  2  1  0.50   0.00  2.20  2.00
> the error is still exist like the fomer.what's the error suggest ?I'm
> wondered that how to write the list of states following the namelist of
> &inputp.I tried to find some information in the reference of PWscf to make
> me clear,but this part seemed  hard to understand,hope everyone who is
> sophisticated at PP generation to give me some tips, I'm appreciated.
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