[Pw_forum] Pw_forum Digest, Vol 36, Issue 21
Thaneshwor Kaloni
tkaloni at gmail.com
Tue Jun 8 06:17:49 CEST 2010
Dear all
How one can calculate the cell parameter in hexagonal lattice and is there
any relation between ecutwfc and lattice parameter.
On Tue, Jun 8, 2010 at 2:04 AM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: KZK method (William Parker)
> 2. Re: checkallsym : error (Paolo Giannozzi)
> 3. a question about plotrho.x (vega lew)
> 4. Re: a question about plotrho.x (Paolo Giannozzi)
> 5. vc-relax of a 60 atom supercell (Elie Moujaes)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 7 Jun 2010 11:21:03 -0400 (EDT)
> From: William Parker <wparker at mps.ohio-state.edu>
> Subject: Re: [Pw_forum] KZK method
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <Pine.LNX.4.58.1006071112280.14266 at devon>
> Content-Type: TEXT/PLAIN; charset=US-ASCII
>
> Hi Mohaddeseh,
>
> KZK is in QE. Just use input_dft='kzk', and QE will use the volume of
> your cell to calculate the finite-size correction. Compare that to the
> value using PZ-LDA to get your correction for QMC.
>
> --William
>
> ======================================================================
> William Parker Tel : +1 (614) 292-2887
> Graduate Research Associate Fax : +1 (614) 292-7557
> Ohio State University
> Department of Physics
> 191 West Woodruff Avenue email: wparker at mps.ohio-state.edu
> Columbus, OH 43210-1117 http://www.physics.ohio-state.edu/~wparker<http://www.physics.ohio-state.edu/%7Ewparker>
> U.S.A.
>
> Office: 2025 Physics Research Building
> ======================================================================
>
> On Mon, 7 Jun 2010, mohaddeseh abbasnejad wrote:
>
> > Dear all,
> >
> > Would you please let me know if KZK method (Kwee, Zhang, and Krakauer)
> has
> > been implemented in PWscf code? If so, how should I use it?
> > Thanks in advance.
> >
> > Yours,
> > ---------------------------------------------------------
> >
> > Mohaddeseh Abbasnejad,
> > Room No. 323, Department of Physics,
> > University of Tehran, North Karegar Ave.,
> > Tehran, P.O. Box: 14395-547- IRAN
> > Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
> > Cellphone: +989177317514
> > E-Mail: m.abbasnejad at gmail.com
> > Website: http://physics.ut.ac.ir
> >
> > ---------------------------------------------------------
> >
>
>
> ------------------------------
>
> Message: 2
> Date: Mon, 7 Jun 2010 18:21:33 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] checkallsym : error
> To: "giacsport at libero.it" <giacsport at libero.it>, PWSCF Forum
> <pw_forum at pwscf.org>
> Message-ID: <3970CD2A-B6EE-4A06-8FF8-A13FE65CF2E3 at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
>
> On Jun 7, 2010, at 9:39 , giacsport at libero.it wrote:
>
> > bfgs_ndim = 3
>
> use the default. For some reason this little-tested (amd little-used)
> option has some numerical instability in this specific case when run
> on parallel machines
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Tue, 8 Jun 2010 01:29:32 +0800
> From: vega lew <quantumdft at gmail.com>
> Subject: [Pw_forum] a question about plotrho.x
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <AANLkTilrQwu412ELJ5kL8ygvjubXukLNswBr031av2uQ at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear all,
>
> Just now, I wanted to 2D map of charge density difference. When everything
> was done, I tried to use plotrho.x of QE 4.1.2 to plot the 2D map.
>
> I found the "Logarithmic scale (y/n)? >" option is missing, which was
> indicated clearly in the hands on QE tutorial.(#17 Page of
> tutorial_postproc.pdf)
>
> I wonder how could I plot the 2D charge density (difference) map using
> Logarithmic scale?
>
> thank you for reading
>
> best
>
> vega
>
>
> --
>
> ==================================================================================
> Vega Lew ( weijia liu)
> Graduate student
> State Key Laboratory of Materials-oriented Chemical Engineering
> College of Chemistry and Chemical Engineering
> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
>
> ******************************************************************************************************************
> Email: vegalew at gmail.com
> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#,
> Nanjing,
> Jiangsu, China
>
> ******************************************************************************************************************
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> ------------------------------
>
> Message: 4
> Date: Mon, 7 Jun 2010 19:47:10 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] a question about plotrho.x
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <6D8A8F6C-5215-4806-B21F-95CC3C0F7FB8 at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
>
> On Jun 7, 2010, at 19:29 , vega lew wrote:
>
> > I wonder how could I plot the 2D charge density (difference)
> > map using Logarithmic scale?
>
> charge density differences can be positive or negative.
> Can you see why the logarithmic scale is disabled?
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
> ------------------------------
>
> Message: 5
> Date: Mon, 7 Jun 2010 21:19:33 +0100
> From: Elie Moujaes <elie.moujaes at hotmail.co.uk>
> Subject: [Pw_forum] vc-relax of a 60 atom supercell
> To: <pw_forum at pwscf.org>
> Message-ID: <SNT114-W32414CE57E452D4654671BD3D50 at phx.gbl>
> Content-Type: text/plain; charset="iso-8859-1"
>
>
> Dear all, I am trying to relax a 60 atom supercell of graphene using
> vc-relax.
>
>
>
> (1) I want the relaxation to be with respect to both atomic coordinates and
> supercell vectors, Is vc-relax the correct calculation to use.
>
>
>
> (2) I used a vc relax to my superstructure but the programm stopped at the
> 9th iteration (well it did not stop literally but the calculations ended
> with no 9th iterations and no converged results along with errors related to
> the c_bands):
>
>
>
> Initial potential from superposition of free atoms
> Check: negative starting charge= -1.223428
>
> starting charge 239.99756, renormalised to 240.00000
>
> negative rho (up, down): 0.122E+01 0.000E+00
> Starting wfc are 240 atomic wfcs
>
> total cpu time spent up to now is 11871.45 secs
>
> per-process dynamical memory: 384.3 Mb
>
> Self-consistent Calculation
>
> iteration # 1 ecut= 10.00 Ry beta=0.05
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 6.7
>
> negative rho (up, down): 0.117E+01 0.000E+00
>
> total cpu time spent up to now is 47489.34 secs
>
> total energy = -643.54940490 Ry
> Harris-Foulkes estimate = -643.62010992 Ry
> estimated scf accuracy < 4.23960826 Ry
>
> iteration # 2 ecut= 10.00 Ry beta=0.05
> Davidson diagonalization with overlap
> ethr = 1.77E-03, avg # of iterations = 2.2
>
> negative rho (up, down): 0.109E+00 0.000E+00
>
> total cpu time spent up to now is 64468.90 secs
>
> total energy = -642.58636317 Ry
> Harris-Foulkes estimate = -643.55371202 Ry
> estimated scf accuracy < 3.93330724 Ry
>
> iteration # 3 ecut= 10.00 Ry beta=0.05
> Davidson diagonalization with overlap
> ethr = 1.64E-03, avg # of iterations = 2.0
>
> negative rho (up, down): 0.148E+00 0.000E+00
>
> total cpu time spent up to now is 85947.86 secs
>
> total energy = -642.70459925 Ry
> Harris-Foulkes estimate = -642.70343771 Ry
> estimated scf accuracy < 0.07850650 Ry
>
> iteration # 4 ecut= 10.00 Ry beta=0.05
> Davidson diagonalization with overlap
> c_bands: 1 eigenvalues not converged
> c_bands: 1 eigenvalues not converged
> c_bands: 1 eigenvalues not converged
> c_bands: 1 eigenvalues not converged
> c_bands: 1 eigenvalues not converged
> ethr = 3.27E-05, avg # of iterations = 12.4
>
> negative rho (up, down): 0.151E+00 0.000E+00
>
> total cpu time spent up to now is 112929.09 secs
>
> total energy = -642.71219905 Ry
> Harris-Foulkes estimate = -642.71283310 Ry
> estimated scf accuracy < 0.06999785 Ry
>
> iteration # 5 ecut= 10.00 Ry beta=0.05
> Davidson diagonalization with overlap
> ethr = 2.92E-05, avg # of iterations = 1.1
>
> negative rho (up, down): 0.349E+00 0.000E+00
>
> total cpu time spent up to now is 135493.02 secs
>
> total energy = -642.68724348 Ry
> Harris-Foulkes estimate = -642.71241729 Ry
> estimated scf accuracy < 0.06752485 Ry
>
> iteration # 6 ecut= 10.00 Ry beta=0.05
> Davidson diagonalization with overlap
> c_bands: 1 eigenvalues not converged
> c_bands: 1 eigenvalues not converged
> ethr = 2.81E-05, avg # of iterations = 8.8
>
> negative rho (up, down): 0.397E+00 0.000E+00
>
> total cpu time spent up to now is 167131.43 secs
>
> total energy = -642.68305797 Ry
> Harris-Foulkes estimate = -642.69027767 Ry
> estimated scf accuracy < 0.02138677 Ry
>
> iteration # 7 ecut= 10.00 Ry beta=0.05
> Davidson diagonalization with overlap
> c_bands: 1 eigenvalues not converged
> c_bands: 1 eigenvalues not converged
> ethr = 8.91E-06, avg # of iterations = 9.6
>
> negative rho (up, down): 0.375E+00 0.000E+00
>
> total cpu time spent up to now is 195521.38 secs
>
> total energy = -642.68507799 Ry
> Harris-Foulkes estimate = -642.68373726 Ry
> estimated scf accuracy < 0.01412971 Ry
>
> iteration # 8 ecut= 10.00 Ry beta=0.05
> Davidson diagonalization with overlap
> ethr = 5.89E-06, avg # of iterations = 1.2
>
> negative rho (up, down): 0.241E+00 0.000E+00
>
> total cpu time spent up to now is 217886.22 secs
>
> total energy = -642.68307655 Ry
> Harris-Foulkes estimate = -642.68513864 Ry
> estimated scf accuracy < 0.01367803 Ry
>
> iteration # 9 ecut= 10.00 Ry beta=0.05
>
> The input file is:
>
>
>
>
>
> &control
> prefix='GB mgraphene',
> calculation='vc-relax',
> restart_mode='from_scratch',
> pseudo_dir =
> '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/',
> outdir='/exp/home/caiapo/emoujaes/Moujaes-Results/',
> tstress = .true.,
> tprnfor = .true.,
> disk_io = 'low'
>
> /
> &system
> ibrav= 0, celldm(1) =1.88972, nat=60, ntyp= 1, ecutwfc = 110D0
> ,occupations='smearing', smearing='methfessel-paxton', degauss=0.01
> /
> &electrons
> conv_thr=1.D-8,
> mixing_beta=0.05D0,
> mixing_mode='local-TF',
> diagonalization='david'
> /
> & ions
> ion_dynamics = 'bfgs',
> pot_extrapolation = 'second-order',
> wfc_extrapolation = 'second-order'
> /
> & cell
> cell_dynamics = 'bfgs',
> press_conv_thr = 0.1
>
> ATOMIC_SPECIES
> C 12.0107 C.pz-vbc.UPF
> ATOMIC_POSITIONS angstrom
> C -11.737980 -3.561278 0.000000
> C -11.057718 -1.211571 0.000000
> C -12.450000 -7.189838 0.000000
> C -12.450000 -5.773759 0.000000
>
> .....................
>
> (up to the remainder of the 60 atoms)
>
>
>
> K_POINTS automatic
> 26 26 1 0 0 0
>
> CELL_PARAMETERS hexagonal
>
> 24.527679 0.000000 0.000000
> 0.000003 6.614491 0.000000
> 0.000000 0.000000 10.000000
>
>
> _________________________________________________________________
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> End of Pw_forum Digest, Vol 36, Issue 21
> ****************************************
>
--
###################################
******************************************
Thaneshwor Prashad Kaloni
TWAS-BOSE FELLOW /JRF
S N Bose national Centre for Basic Sciences
Kolkata 700098,
INDIA
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