[Pw_forum] How to set atomic position with Pb(Zr_xTi_1-x)O3

Mon Nov 30 10:28:51 CET 2009

Dear all

I want to determine the position of an atom in the structure PZT(Pb(Zr_xTi_1-x)O3).

> From: pw_forum-request at pwscf.org
> Subject: Pw_forum Digest, Vol 29, Issue 88
> To: pw_forum at pwscf.org
> Date: Mon, 30 Nov 2009 08:25:39 +0100
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> Today's Topics:
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> 1. Re: a question about magnetization (mohsen modaresi)
> 2. Re: from invmat : error #1 singular matrix
> (Lim Chiang Huay, Freda)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Mon, 30 Nov 2009 10:46:11 +0330
> From: mohsen modaresi <modaresi.mohsen at gmail.com>
> Subject: Re: [Pw_forum] a question about magnetization
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <a6ebdd4d0911292316q68d68435xe30fd1cf72b5953d at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> Dear users
> Excuse me for 'Ih has dont want any things whic conflict with nature'
> It Means ' I dont want any thing Which has conflict with nature'
> It is for my keybopard.
> 
> Mohsen Modaresi
> 
> On Mon, Nov 30, 2009 at 10:42 AM, mohsen modaresi <modaresi.mohsen at gmail.com
> > wrote:
> 
> > Dear Stefano
> > Thanks
> > Ih has dont want any things whic conflict with nature, I want to calculate
> > GMR (in the situation with out any magnetic field there is an exchange
> > coupling which leads to different magnetization, But this kind of exchange
> > coupling do'nt colculated in Q.E so it must be intered artifically)
> > Thanks for your answers
> >
> > Mohsen Modarersi
> >
> >
> >
> >
> >
> >
> > On Mon, Nov 30, 2009 at 10:32 AM, Stefano Baroni <baroni at sissa.it> wrote:
> >
> >> If what you want is different from what Mother Nature wants (or, rather
> >> from the caricature of Mother Nature's willings given by DFT/GGA/etc.) the
> >> only way is to use magnetic constraints. They used to be implemented. Don't
> >> know what the current situation of the implemenattion is. You can try
> >> without constraints to start with ... SB
> >>
> >> On Nov 30, 2009, at 7:32 AM, mohsen modaresi wrote:
> >>
> >> Dear Paolo
> >> Thanks for your answer
> >> But I want a situation which atoms have different magnetization at the
> >> final,
> >> is there any suggestion?
> >> Thanks
> >>
> >> Mohsen Modaresi
> >>
> >> On Sun, Nov 29, 2009 at 1:19 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:
> >>
> >>>
> >>> On Nov 29, 2009, at 9:39 , mohsen modaresi wrote:
> >>>
> >>> > 1) A and B have parallel magnetization direction
> >>> > 2) A and C have anti parallel magnetization direction
> >>> > could i inter this deference in calculation
> >>>
> >>> with an appropriate usage of "starting_magnetization"
> >>> you should be able to select between a final state of
> >>> type 1) or 2). Energy differences may turn out to be
> >>> VERY small, though
> >>>
> >>> Paolo
> >>> ---
> >>> Paolo Giannozzi, Dept of Physics, University of Udine
> >>> via delle Scienze 208, 33100 Udine, Italy
> >>> Phone +39-0432-558216, fax +39-0432-558222
> >>>
> >>>
> >>>
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> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >>
> >> ---
> >> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
> >> Trieste
> >> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> >> stefanobaroni (skype)
> >>
> >> La morale est une logique de l'action comme la logique est une morale de
> >> la pens?e - Jean Piaget
> >>
> >> Please, if possible, don't send me MS Word or PowerPoint attachments
> >> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >> _______________________________________________
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> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >>
> >
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> Message: 2
> Date: Mon, 30 Nov 2009 15:23:36 +0800
> From: "Lim Chiang Huay, Freda" <limch at ihpc.a-star.edu.sg>
> Subject: Re: [Pw_forum] from invmat : error #1 singular matrix
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <EA1C6ED4FAC4B144B5AB82AC0041E8B91FF080DDED at shared-svc-exch.shared-svc.local>
> 
> Content-Type: text/plain; charset="iso-8859-1"
> 
> Hi there,
> Thanks for your reply, I've included my input and output.
> 
> INPUT FILE looks like this:
> &CONTROL
> title = '2VB_ecl-sta_NEB',
> prefix = '2VB_ecl-sta_NEB',
> calculation = 'neb',
> restart_mode = 'from_scratch',
> forc_conv_thr = 0.007,
> etot_conv_thr = 0.0004,
> tprnfor = .true.,
> nstep = 1000,
> /
> &SYSTEM
> nosym = .true.,
> ibrav = 0,
> celldm(1) = 1
> nat = 25,
> ntyp = 4,
> ecutwfc = 50,
> ecutrho = 600,
> occupations = 'smearing',
> degauss = 0.00735,
> smearing = 'methfessel-paxton',
> nspin = 2,
> starting_magnetization = 0.5,
> /
> &ELECTRONS
> conv_thr = 0.000001,
> electron_maxstep = 250,
> startingpot = 'atomic'
> startingwfc = 'atomic'
> mixing_mode ='local-TF',
> mixing_beta = 0.3,
> mixing_ndim = 8,
> diagonalization = 'david',
> diago_david_ndim = 8,
> /
> &IONS
> ion_dynamics = 'bfgs',
> path_thr = 0.05D0,
> num_of_images = 3,
> CI_scheme = 'auto',
> first_last_opt = .FALSE.,
> opt_scheme = 'quick-min',
> 
> /
> ATOMIC_SPECIES
> V 50.940 V.pbe-n-van.UPF
> N 14.010 N.pbe-van_ak.UPF
> H 1.008 H.pbe-van_ak.UPF
> B 10.810 B.pbe-n-van_ak.UPF
> 
> ATOMIC_POSITIONS (angstrom)
> first_image
> V 0.000000 0.000000 0.000000 0 0 0
> N -0.825867 1.302892 4.613177
> N 1.517559 0.151978 4.618972
> N -0.650980 -1.302130 4.639378
> N 0.640393 1.280360 -4.681705
> N -1.528057 -0.174206 -4.657982
> N 0.814850 -1.324864 -4.652189
> H -2.864377 -0.132769 4.655665
> H 2.617434 0.226766 4.630213
> H -1.439116 2.219037 4.620181
> H 1.283285 2.635363 4.450732
> H 1.627465 -2.338822 4.666773
> H -1.136941 -2.291553 4.652012
> H 2.853590 0.111039 -4.690857
> H -2.627921 -0.248899 -4.670122
> H 1.126337 2.269734 -4.697005
> H -1.637927 2.316932 -4.701964
> H -1.290642 -2.650174 -4.417053
> H 1.428171 -2.240944 -4.660091
> B -1.568944 -0.055825 4.631763
> B 0.713167 1.475191 4.583787
> B 0.896512 -1.266670 4.637860
> B 1.557996 0.033737 -4.671921
> B -0.907138 1.244425 -4.678017
> B -0.724177 -1.497770 -4.615617
> 
> last_image
> V 0.000000 0.000000 0.000000
> N -2.788484 1.130175 2.132116
> N -0.667261 -0.008607 2.137975
> N -2.714116 -1.276193 2.145638
> N 2.714116 1.276193 -2.145638
> N 0.667261 0.008607 -2.137975
> N 2.788484 -1.130175 -2.132116
> H -4.539330 -0.128263 2.139650
> H 0.426089 0.025180 2.137502
> H -3.364421 2.060119 2.127031
> H -0.881711 2.136841 2.125957
> H -0.748820 -2.163203 2.150121
> H -3.231530 -2.239924 2.151195
> H 4.539330 0.128263 -2.139650
> H -0.426089 -0.025180 -2.137502
> H 3.231530 2.239924 -2.151195
> H 0.748820 2.163203 -2.150121
> H 0.881711 -2.136841 -2.125957
> H 3.364421 -2.060119 -2.127031
> B -3.445980 -0.094476 2.139177
> B -1.399125 1.173109 2.131514
> B -1.324757 -1.233258 2.145037
> B 3.445980 0.094476 -2.139177
> B 1.324757 1.233258 -2.145037
> B 1.399125 -1.173109 -2.131514
> 
> K_POINTS ( gamma )
> 
> CELL_PARAMETERS { cubic }
> 50.00000 0.00000 0.00000
> 0.00000 50.00000 0.00000
> 0.00000 0.00000 50.00000
> 
> OUTPUT FILE looks like this:
> 
> Program PWSCF v.4.1.1 starts ...
> Today is 30Nov2009 at 14:46: 1
> 
> Parallel version (MPI)
> 
> Number of processors in use: 4
> R & G space division: proc/pool = 4
> 
> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
> 
> 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...
> 
> gamma-point specific algorithms are used
> 
> 
> initial path length = 30.1576 bohr
> initial inter-image distance = 15.0788 bohr
> 
> calculation = neb
> restart_mode = from_scratch
> opt_scheme = quick-min
> num_of_images = 3
> nstep = 1000
> CI_scheme = auto
> first_last_opt = F
> coarse-grained phase-space = F
> use_freezing = F
> ds = 1.0000 a.u.
> k_max = 0.1000 a.u.
> k_min = 0.1000 a.u.
> suggested k_max = 0.6169 a.u.
> suggested k_min = 0.6169 a.u.
> path_thr = 0.0500 eV / A
> 
> ------------------------------ iteration 1 ------------------------------
> 
> tcpu = 0.5 self-consistency for image 1
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from invmat : error # 1
> singular matrix
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> stopping ...
> 
> ________________________________
> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Stefano Baroni
> Sent: Monday, November 30, 2009 3:15 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] from invmat : error #1 singular matrix
> 
> Difficult to say, without any knowledge of you input data, etc. Can you locate the region of the code where the error occur?
> Among the many things that may give such an error (others may know much more than me) is two parallel primitive vectors for the Bravais lattice ...
> SB
> 
> On Nov 30, 2009, at 7:26 AM, Lim Chiang Huay, Freda wrote:
> 
> 
> Dear all,
> 
> I am trying to run NEB to find out the activation energy required to transform one configuration (sandwiched) of a sandwich-molecular wire to another configuration (zigged-zagged).
> 
> And I get this error msg:
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 3
> from invmat : error # 1
> singular matrix
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> I can't find any clue as to what's wrong with my job from previous forum postings.
> 
> Can anyone help?
> 
> Thanks,
> Rgds
> 
> Freda Lim
> Institute of High Performance Computing
> 1 Fusionopolis Way, #16-16 Connexis
> Singapore 138632
> Email: limch at ihpc.a-star.edu.sg<mailto:limch at ihpc.a-star.edu.sg>
> 
> 
> 
> 
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> 
> ---
> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
> 
> La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget
> 
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
> 
> 
> 
> 
> 
> 
> 
> 
> ________________________________
> This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
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