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:
> 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: 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 > > ****************************************************************************************************************** > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20100608/47c79a95/attachment-0001.htm > > ------------------------------ > > 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 > > > _________________________________________________________________ > http://clk.atdmt.com/UKM/go/197222280/direct/01/ > Do you have a story that started on Hotmail? 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