[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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