<br>Dear all<br>How one can calculate the cell parameter in hexagonal lattice and is there any relation between ecutwfc and lattice parameter.<br><div class="gmail_quote">On Tue, Jun 8, 2010 at 2:04 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br>
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Today's Topics:<br>
<br>
1. Re: KZK method (William Parker)<br>
2. Re: checkallsym : error (Paolo Giannozzi)<br>
3. a question about plotrho.x (vega lew)<br>
4. Re: a question about plotrho.x (Paolo Giannozzi)<br>
5. vc-relax of a 60 atom supercell (Elie Moujaes)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 7 Jun 2010 11:21:03 -0400 (EDT)<br>
From: William Parker <<a href="mailto:wparker@mps.ohio-state.edu">wparker@mps.ohio-state.edu</a>><br>
Subject: Re: [Pw_forum] KZK method<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <Pine.LNX.4.58.1006071112280.14266@devon><br>
Content-Type: TEXT/PLAIN; charset=US-ASCII<br>
<br>
Hi Mohaddeseh,<br>
<br>
KZK is in QE. Just use input_dft='kzk', and QE will use the volume of<br>
your cell to calculate the finite-size correction. Compare that to the<br>
value using PZ-LDA to get your correction for QMC.<br>
<br>
--William<br>
<br>
======================================================================<br>
William Parker Tel : +1 (614) 292-2887<br>
Graduate Research Associate Fax : +1 (614) 292-7557<br>
Ohio State University<br>
Department of Physics<br>
191 West Woodruff Avenue email: <a href="mailto:wparker@mps.ohio-state.edu">wparker@mps.ohio-state.edu</a><br>
Columbus, OH 43210-1117 <a href="http://www.physics.ohio-state.edu/%7Ewparker" target="_blank">http://www.physics.ohio-state.edu/~wparker</a><br>
U.S.A.<br>
<br>
Office: 2025 Physics Research Building<br>
======================================================================<br>
<br>
On Mon, 7 Jun 2010, mohaddeseh abbasnejad wrote:<br>
<br>
> Dear all,<br>
><br>
> Would you please let me know if KZK method (Kwee, Zhang, and Krakauer) has<br>
> been implemented in PWscf code? If so, how should I use it?<br>
> Thanks in advance.<br>
><br>
> Yours,<br>
> ---------------------------------------------------------<br>
><br>
> Mohaddeseh Abbasnejad,<br>
> Room No. 323, Department of Physics,<br>
> University of Tehran, North Karegar Ave.,<br>
> Tehran, P.O. Box: 14395-547- IRAN<br>
> Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781<br>
> Cellphone: +989177317514<br>
> E-Mail: <a href="mailto:m.abbasnejad@gmail.com">m.abbasnejad@gmail.com</a><br>
> Website: <a href="http://physics.ut.ac.ir" target="_blank">http://physics.ut.ac.ir</a><br>
><br>
> ---------------------------------------------------------<br>
><br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Mon, 7 Jun 2010 18:21:33 +0200<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] checkallsym : error<br>
To: "<a href="mailto:giacsport@libero.it">giacsport@libero.it</a>" <<a href="mailto:giacsport@libero.it">giacsport@libero.it</a>>, PWSCF Forum<br>
<<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:3970CD2A-B6EE-4A06-8FF8-A13FE65CF2E3@democritos.it">3970CD2A-B6EE-4A06-8FF8-A13FE65CF2E3@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; format=flowed<br>
<br>
<br>
On Jun 7, 2010, at 9:39 , <a href="mailto:giacsport@libero.it">giacsport@libero.it</a> wrote:<br>
<br>
> bfgs_ndim = 3<br>
<br>
use the default. For some reason this little-tested (amd little-used)<br>
option has some numerical instability in this specific case when run<br>
on parallel machines<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Physics, University of Udine<br>
via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Tue, 8 Jun 2010 01:29:32 +0800<br>
From: vega lew <<a href="mailto:quantumdft@gmail.com">quantumdft@gmail.com</a>><br>
Subject: [Pw_forum] a question about plotrho.x<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:AANLkTilrQwu412ELJ5kL8ygvjubXukLNswBr031av2uQ@mail.gmail.com">AANLkTilrQwu412ELJ5kL8ygvjubXukLNswBr031av2uQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear all,<br>
<br>
Just now, I wanted to 2D map of charge density difference. When everything<br>
was done, I tried to use plotrho.x of QE 4.1.2 to plot the 2D map.<br>
<br>
I found the "Logarithmic scale (y/n)? >" option is missing, which was<br>
indicated clearly in the hands on QE tutorial.(#17 Page of<br>
tutorial_postproc.pdf)<br>
<br>
I wonder how could I plot the 2D charge density (difference) map using<br>
Logarithmic scale?<br>
<br>
thank you for reading<br>
<br>
best<br>
<br>
vega<br>
<br>
<br>
--<br>
==================================================================================<br>
Vega Lew ( weijia liu)<br>
Graduate student<br>
State Key Laboratory of Materials-oriented Chemical Engineering<br>
College of Chemistry and Chemical Engineering<br>
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>
******************************************************************************************************************<br>
Email: <a href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,<br>
Jiangsu, China<br>
******************************************************************************************************************<br>
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Message: 4<br>
Date: Mon, 7 Jun 2010 19:47:10 +0200<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] a question about plotrho.x<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:6D8A8F6C-5215-4806-B21F-95CC3C0F7FB8@democritos.it">6D8A8F6C-5215-4806-B21F-95CC3C0F7FB8@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; format=flowed<br>
<br>
<br>
On Jun 7, 2010, at 19:29 , vega lew wrote:<br>
<br>
> I wonder how could I plot the 2D charge density (difference)<br>
> map using Logarithmic scale?<br>
<br>
charge density differences can be positive or negative.<br>
Can you see why the logarithmic scale is disabled?<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Physics, University of Udine<br>
via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Mon, 7 Jun 2010 21:19:33 +0100<br>
From: Elie Moujaes <<a href="mailto:elie.moujaes@hotmail.co.uk">elie.moujaes@hotmail.co.uk</a>><br>
Subject: [Pw_forum] vc-relax of a 60 atom supercell<br>
To: <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <SNT114-W32414CE57E452D4654671BD3D50@phx.gbl><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
<br>
Dear all, I am trying to relax a 60 atom supercell of graphene using vc-relax.<br>
<br>
<br>
<br>
(1) I want the relaxation to be with respect to both atomic coordinates and supercell vectors, Is vc-relax the correct calculation to use.<br>
<br>
<br>
<br>
(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):<br>
<br>
<br>
<br>
Initial potential from superposition of free atoms<br>
Check: negative starting charge= -1.223428<br>
<br>
starting charge 239.99756, renormalised to 240.00000<br>
<br>
negative rho (up, down): 0.122E+01 0.000E+00<br>
Starting wfc are 240 atomic wfcs<br>
<br>
total cpu time spent up to now is 11871.45 secs<br>
<br>
per-process dynamical memory: 384.3 Mb<br>
<br>
Self-consistent Calculation<br>
<br>
iteration # 1 ecut= 10.00 Ry beta=0.05<br>
Davidson diagonalization with overlap<br>
ethr = 1.00E-02, avg # of iterations = 6.7<br>
<br>
negative rho (up, down): 0.117E+01 0.000E+00<br>
<br>
total cpu time spent up to now is 47489.34 secs<br>
<br>
total energy = -643.54940490 Ry<br>
Harris-Foulkes estimate = -643.62010992 Ry<br>
estimated scf accuracy < 4.23960826 Ry<br>
<br>
iteration # 2 ecut= 10.00 Ry beta=0.05<br>
Davidson diagonalization with overlap<br>
ethr = 1.77E-03, avg # of iterations = 2.2<br>
<br>
negative rho (up, down): 0.109E+00 0.000E+00<br>
<br>
total cpu time spent up to now is 64468.90 secs<br>
<br>
total energy = -642.58636317 Ry<br>
Harris-Foulkes estimate = -643.55371202 Ry<br>
estimated scf accuracy < 3.93330724 Ry<br>
<br>
iteration # 3 ecut= 10.00 Ry beta=0.05<br>
Davidson diagonalization with overlap<br>
ethr = 1.64E-03, avg # of iterations = 2.0<br>
<br>
negative rho (up, down): 0.148E+00 0.000E+00<br>
<br>
total cpu time spent up to now is 85947.86 secs<br>
<br>
total energy = -642.70459925 Ry<br>
Harris-Foulkes estimate = -642.70343771 Ry<br>
estimated scf accuracy < 0.07850650 Ry<br>
<br>
iteration # 4 ecut= 10.00 Ry beta=0.05<br>
Davidson diagonalization with overlap<br>
c_bands: 1 eigenvalues not converged<br>
c_bands: 1 eigenvalues not converged<br>
c_bands: 1 eigenvalues not converged<br>
c_bands: 1 eigenvalues not converged<br>
c_bands: 1 eigenvalues not converged<br>
ethr = 3.27E-05, avg # of iterations = 12.4<br>
<br>
negative rho (up, down): 0.151E+00 0.000E+00<br>
<br>
total cpu time spent up to now is 112929.09 secs<br>
<br>
total energy = -642.71219905 Ry<br>
Harris-Foulkes estimate = -642.71283310 Ry<br>
estimated scf accuracy < 0.06999785 Ry<br>
<br>
iteration # 5 ecut= 10.00 Ry beta=0.05<br>
Davidson diagonalization with overlap<br>
ethr = 2.92E-05, avg # of iterations = 1.1<br>
<br>
negative rho (up, down): 0.349E+00 0.000E+00<br>
<br>
total cpu time spent up to now is 135493.02 secs<br>
<br>
total energy = -642.68724348 Ry<br>
Harris-Foulkes estimate = -642.71241729 Ry<br>
estimated scf accuracy < 0.06752485 Ry<br>
<br>
iteration # 6 ecut= 10.00 Ry beta=0.05<br>
Davidson diagonalization with overlap<br>
c_bands: 1 eigenvalues not converged<br>
c_bands: 1 eigenvalues not converged<br>
ethr = 2.81E-05, avg # of iterations = 8.8<br>
<br>
negative rho (up, down): 0.397E+00 0.000E+00<br>
<br>
total cpu time spent up to now is 167131.43 secs<br>
<br>
total energy = -642.68305797 Ry<br>
Harris-Foulkes estimate = -642.69027767 Ry<br>
estimated scf accuracy < 0.02138677 Ry<br>
<br>
iteration # 7 ecut= 10.00 Ry beta=0.05<br>
Davidson diagonalization with overlap<br>
c_bands: 1 eigenvalues not converged<br>
c_bands: 1 eigenvalues not converged<br>
ethr = 8.91E-06, avg # of iterations = 9.6<br>
<br>
negative rho (up, down): 0.375E+00 0.000E+00<br>
<br>
total cpu time spent up to now is 195521.38 secs<br>
<br>
total energy = -642.68507799 Ry<br>
Harris-Foulkes estimate = -642.68373726 Ry<br>
estimated scf accuracy < 0.01412971 Ry<br>
<br>
iteration # 8 ecut= 10.00 Ry beta=0.05<br>
Davidson diagonalization with overlap<br>
ethr = 5.89E-06, avg # of iterations = 1.2<br>
<br>
negative rho (up, down): 0.241E+00 0.000E+00<br>
<br>
total cpu time spent up to now is 217886.22 secs<br>
<br>
total energy = -642.68307655 Ry<br>
Harris-Foulkes estimate = -642.68513864 Ry<br>
estimated scf accuracy < 0.01367803 Ry<br>
<br>
iteration # 9 ecut= 10.00 Ry beta=0.05<br>
<br>
The input file is:<br>
<br>
<br>
<br>
<br>
<br>
&control<br>
prefix='GB mgraphene',<br>
calculation='vc-relax',<br>
restart_mode='from_scratch',<br>
pseudo_dir = '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/',<br>
outdir='/exp/home/caiapo/emoujaes/Moujaes-Results/',<br>
tstress = .true.,<br>
tprnfor = .true.,<br>
disk_io = 'low'<br>
<br>
/<br>
&system<br>
ibrav= 0, celldm(1) =1.88972, nat=60, ntyp= 1, ecutwfc = 110D0 ,occupations='smearing', smearing='methfessel-paxton', degauss=0.01<br>
/<br>
&electrons<br>
conv_thr=1.D-8,<br>
mixing_beta=0.05D0,<br>
mixing_mode='local-TF',<br>
diagonalization='david'<br>
/<br>
& ions<br>
ion_dynamics = 'bfgs',<br>
pot_extrapolation = 'second-order',<br>
wfc_extrapolation = 'second-order'<br>
/<br>
& cell<br>
cell_dynamics = 'bfgs',<br>
press_conv_thr = 0.1<br>
<br>
ATOMIC_SPECIES<br>
C 12.0107 C.pz-vbc.UPF<br>
ATOMIC_POSITIONS angstrom<br>
C -11.737980 -3.561278 0.000000<br>
C -11.057718 -1.211571 0.000000<br>
C -12.450000 -7.189838 0.000000<br>
C -12.450000 -5.773759 0.000000<br>
<br>
.....................<br>
<br>
(up to the remainder of the 60 atoms)<br>
<br>
<br>
<br>
K_POINTS automatic<br>
26 26 1 0 0 0<br>
<br>
CELL_PARAMETERS hexagonal<br>
<br>
24.527679 0.000000 0.000000<br>
0.000003 6.614491 0.000000<br>
0.000000 0.000000 10.000000<br>
<br>
<br>
_________________________________________________________________<br>
<a href="http://clk.atdmt.com/UKM/go/197222280/direct/01/" target="_blank">http://clk.atdmt.com/UKM/go/197222280/direct/01/</a><br>
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End of Pw_forum Digest, Vol 36, Issue 21<br>
****************************************<br>
</blockquote></div><br><br clear="all"><br>-- <br>###################################<br>******************************************<br>Thaneshwor Prashad Kaloni<br>TWAS-BOSE FELLOW /JRF<br>S N Bose national Centre for Basic Sciences<br>
Kolkata 700098,<br>INDIA<br>