[Pw_forum] RE: Pw_forum digest, Vol 1 #668 - 2 msgs
sun jason
jasonsun98 at hotmail.com
Sun Jun 26 10:27:47 CEST 2005
Thank you very much! I've solve the problems of display.
now I got another question, when I want to run a test of phonon calculation
of cubic BN, and I follow the input file and the procedure of example02. I
got a result. but not very accuate. the result I got for the phonon
frequency at gamma point of BN is like follow:
...
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Dielectric constant in cartesian axis
( 4.80316 0.00000 0.00000 )
( 0.00000 4.80316 0.00000 )
( 0.00000 0.00000 4.80316 )
Effective charges E-U in cartesian axis
atom 1
( 1.81369 0.00000 0.00000 )
( 0.00000 1.81369 0.00000 )
( 0.00000 0.00000 1.81369 )
atom 2
( -1.78077 0.00000 0.00000 )
( 0.00000 -1.78077 0.00000 )
( 0.00000 0.00000 -1.78077 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = 1.154106 [THz] = 38.497100 [cm-1]
omega( 2) = 1.154106 [THz] = 38.497100 [cm-1]
omega( 3) = 1.154106 [THz] = 38.497100 [cm-1]
omega( 4) = 33.423461 [THz] = 1114.894068 [cm-1]
omega( 5) = 33.423461 [THz] = 1114.894068 [cm-1]
omega( 6) = 33.423461 [THz] = 1114.894068 [cm-1]
**************************************************************************
but as we know, the exact frequencies should at about 1055 and 1305 cm-1
I'm not sure whether pw.x+ph.x can get the LO/TO splitting, and the whether
this 38.497 cm-1 is TO mode?
I have change the cut of energy and the k-point sampling to 5*5*5, but the
result is not change much!
any help would be appreciate
==============================================
Jian Sun
Physics Dept. of Nanjing University
National Lab. of Solid State Microstructures
22 Hankou Road, Gulou District
Nanjing, Jiangsu Province
210093
China
==============================================
>From: pw_forum-request at pwscf.org
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Pw_forum digest, Vol 1 #668 - 2 msgs
>Date: Wed, 22 Jun 2005 07:36:23 +0200
>
>Send Pw_forum mailing list submissions to
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>Today's Topics:
>
> 1. RE: Pw_forum digest, Vol 1 #667 - 4 msgs (sun jason)
> 2. Re: RE: Pw_forum digest, Vol 1 #667 - 4 msgs (Gerardo Ballabio)
>
>--__--__--
>
>Message: 1
>From: "sun jason" <jasonsun98 at hotmail.com>
>To: pw_forum at pwscf.org
>Date: Tue, 21 Jun 2005 13:07:33 +0000
>Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #667 - 4 msgs
>Reply-To: pw_forum at pwscf.org
>
>
>
> >From: pw_forum-request at pwscf.org
> >Reply-To: pw_forum at pwscf.org
> >To: pw_forum at pwscf.org
> >Subject: Pw_forum digest, Vol 1 #667 - 4 msgs
> >Date: Tue, 21 Jun 2005 07:36:33 +0200
> >
> >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-admin 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: need help about PWgui (Gerardo Ballabio)
> > 2. Re: temperature oscillations with nose' thermostat (Konstantin
>Kudin)
> > 3. Re: temperature oscillations with nose' thermostat (Axel
Kohlmeyer)
> > 4. Question on how to trace a specific band on nonspecail k-points.
>(=?gb2312?B?1cUguumx8g==?=)
> >
> >-- __--__--
> >
> >Message: 1
> >From: Gerardo Ballabio <g.ballabio at cineca.it>
> >Subject: Re: [Pw_forum] need help about PWgui
> >To: pw_forum at pwscf.org
> >Date: Mon, 20 Jun 2005 11:26:05 +0200 (MEST)
> >Reply-To: pw_forum at pwscf.org
> >
> >On 06/18/05 09:24:54, sun jason wrote:
> > > hi,everyone,
> > >
> > > I installed pwgui on another old computer(redhat 9.0) a few monthes
> > > ago, and it launched fast.
> > >
> > > And now, I installed pwgui-2.1.3 on my new computer, it can be
> > > launched, but it is really very very slow, what happened to me? my
> > > system is RedHat enterprise linux advance server 4.0, (CPU:
> > > pentium4 3.0GHz, mem 1G , display card ATI9550).
> >
> >Is your problem specific to PWgui, or do you experience slowness also
> >on other programs? If the latter, graphical acceleration may not have
> >been set up correctly. I've had similar experience with ATI cards.
> >Try running "glxinfo" and look if it says "direct rendering: yes" or
> >"no".
> >
> >Gerardo
>
>=============================================================
>=============================================================
>Yes,you are right, it says "direct redering : no"
>Is it the problem?
>how can I change the value?
>
>
>Thank you very much!
>==============================================
>Jian Sun
>Physics Dept. of Nanjing University
>National Lab. of Solid State Microstructures
>22 Hankou Road, Gulou District
>Nanjing, Jiangsu Province
>210093
>China
>==============================================
>
>
> >-- __--__--
> >
> >Message: 2
> >Date: Mon, 20 Jun 2005 08:14:54 -0700 (PDT)
> >From: Konstantin Kudin <konstantin_kudin at yahoo.com>
> >Subject: Re: [Pw_forum] temperature oscillations with nose' thermostat
> >To: pw_forum at pwscf.org,
> > Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it>
> >Reply-To: pw_forum at pwscf.org
> >
> > If these oscillations concern you, you could run with the Nose-Hoover
> >chains in CPV from the current CVS. With the chains the oscillations
> >are still present, however, the highs are lower and the lows are
> >higher. Thus the plot of temperature vs. time step looks way nicer!
> >
> > Kostya
> >
> >
> >--- Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it> wrote:
> >
> > > Dear users,
> > > I'm running molecular dynamics with fpmd (in espresso v. 2.1.3
> > > package)
> > > of a solid assembled with cluster of gold.
> > > After reaching the electronic ground state i've started the dynamics
> > > using nose' thermostat
> > > both on ions and electron, choosing the right thermostat frequencies
> > > (for ions half the higher phonon frequency, for electrons 2/3 times
> > > the
> > > higher phonon frequency).
> > >
> > > During a simulation of 10000 time step (~ 1.0 picoseconds) at T=300K
> > >
> > > the temperature of the system made big oscillations around 300K
> > > (even
> > > of 200K!!).
> > >
> > > Is it normal?? How can i reduce the width of these oscillations?
> > >
> > > Best regards and thanks in advance.
> > > Massimiliano Bonomi.
> > >
> > > --
> > >
> > > Massimiliano Bonomi
> > > Dipartimento di Fisica, Universit?degli Studi di Milano
> > > via Celoria, 16 - 20133 Milano, Italy
> > > ph. +39 02 50317 717
> > > e-mail: massimiliano.bonomi at mi.infn.it, massimiliano.bonomi at unimi.it
> > >
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> >
> >
> >
> >
> >____________________________________________________
> >Yahoo! Sports
> >Rekindle the Rivalries. Sign up for Fantasy Football
> >http://football.fantasysports.yahoo.com
> >
> >-- __--__--
> >
> >Message: 3
> >Date: Mon, 20 Jun 2005 17:51:25 +0200 (CEST)
> >From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
> >To: Konstantin Kudin <konstantin_kudin at yahoo.com>
> >Cc: pw_forum at pwscf.org,
> > Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it>
> >Subject: Re: [Pw_forum] temperature oscillations with nose' thermostat
> >Reply-To: pw_forum at pwscf.org
> >
> >On Mon, 20 Jun 2005, Konstantin Kudin wrote:
> >
> >dear kostya,
> >
> >KK> If these oscillations concern you, you could run with the
Nose-Hoover
> >KK> chains in CPV from the current CVS. With the chains the oscillations
> >KK> are still present, however, the highs are lower and the lows are
> >KK> higher. Thus the plot of temperature vs. time step looks way nicer!
> >
> >two more remarks about this. having low temperature fluctuations is
> >not really an important point here. with few atoms (and for AIMD runs
> >you basically always have few atoms) the fluctuations _have_ to be
> >large. with larger systems they average out more and more, but they
> >are still present if you plot the instantaneous temperature/kinetic
> >energy of a small subsystem. in fact, you _need_ those fluctuations,
> >so that your system can overcome energy barriers. so the fluctuations
> >per se are not a bad thing. you should watch out, however, for a
> >temperature _drift_. for an MD simulation of 'only' one picosecond,
> >there should be (almost) none (provided you are starting in
equilibrium).
> >
> >using nose-hoover thermostat chains is a Good Thing(TM) nevertheless,
> >but for a different reason: the nose-hoover chains are a very important
> >means to ensure ergodicity, i.e. the fact that that you sufficiently
> >explore phase space. the 'normal' nose-hoover does not do that.
> >the smaller fuctuations in the total instantaneous temperature
> >are just a side effect of that.
> >for a system with a small number of atoms (say, less then two hundred),
> >you should even have one nose-hoover chain for each degree of freedom.
> >a simple example to illustrate that: consider an MD of a single
> >water molecule in gas phase. if the starting conditions are selected
> >in such a way, that only the bending mode is sufficiently populated,
> >it will take a very long time, until the stretch modes are populated,
> >since those modes (almost) don't couple to the bending mode.
> >
> >
> >best regards,
> > axel.
> >
> >KK> Kostya
> >KK>
> >KK>
> >KK> --- Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it> wrote:
> >KK>
> >KK> > Dear users,
> >KK> > I'm running molecular dynamics with fpmd (in espresso v. 2.1.3
> >KK> > package)
> >KK> > of a solid assembled with cluster of gold.
> >KK> > After reaching the electronic ground state i've started the
dynamics
> >KK> > using nose' thermostat
> >KK> > both on ions and electron, choosing the right thermostat
frequencies
> >KK> > (for ions half the higher phonon frequency, for electrons 2/3
times
> >KK> > the
> >KK> > higher phonon frequency).
> >KK> >
> >KK> > During a simulation of 10000 time step (~ 1.0 picoseconds) at
T=300K
> >KK> >
> >KK> > the temperature of the system made big oscillations around 300K
> >KK> > (even
> >KK> > of 200K!!).
> >KK> >
> >KK> > Is it normal?? How can i reduce the width of these oscillations?
> >KK> >
> >KK> > Best regards and thanks in advance.
> >KK> > Massimiliano Bonomi.
> >KK> >
> >KK> > --
> >KK> >
> >KK> > Massimiliano Bonomi
> >KK> > Dipartimento di Fisica, Universit?degli Studi di Milano
> >KK> > via Celoria, 16 - 20133 Milano, Italy
> >KK> > ph. +39 02 50317 717
> >KK> > e-mail: massimiliano.bonomi at mi.infn.it,
massimiliano.bonomi at unimi.it
> >KK> >
> >KK> >
> >KK> > _______________________________________________
> >KK> > Pw_forum mailing list
> >KK> > Pw_forum at pwscf.org
> >KK> > http://www.democritos.it/mailman/listinfo/pw_forum
> >KK> >
> >KK>
> >KK>
> >KK>
> >KK>
> >KK> ____________________________________________________
> >KK> Yahoo! Sports
> >KK> Rekindle the Rivalries. Sign up for Fantasy Football
> >KK> http://football.fantasysports.yahoo.com
> >KK> _______________________________________________
> >KK> Pw_forum mailing list
> >KK> Pw_forum at pwscf.org
> >KK> http://www.democritos.it/mailman/listinfo/pw_forum
> >KK>
> >KK>
> >
> >--
> >
> >=======================================================================
> >Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
> >Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673
> >Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045
> >D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
> >=======================================================================
> >If you make something idiot-proof, the universe creates a better idiot.
> >
> >
> >-- __--__--
> >
> >Message: 4
> >From: =?gb2312?B?1cUguumx8g==?= <leoant21 at hotmail.com>
> >To: pw_forum at pwscf.org
> >Date: Tue, 21 Jun 2005 02:42:00 +0000
> >Subject: [Pw_forum] Question on how to trace a specific band on
nonspecail
>k-points.
> >Reply-To: pw_forum at pwscf.org
> >
> >Dear all:
> > I am trying to plot FermiSurface using .XSF format file, however, I
>find
> >it difficult to get the energy value for k-points defined in the .XSF as
> >general grid: you see, when one plot band structure, one get the energy
> >values for serial special k-points, and get them proceeded by bands.x
and
> >plot the band structure through plotband.x; however, as to "general
grid"
> >defined in reciprocal space in .XSF file, though I can calculate a lot
of
> >energy values, how can I trace the energy values belong to specific band
>on
> >the non special k-points, since energy may vary greatly?
> > Or is there any good way to plot the Fermi Surface of realistic
> >materials?
> >Thanks in advance.
> >Regards.
> >
> >_________________________________________________________________
> >享用世界上最大的电子邮件系统― MSN Hotmail。 http://www.hotmail.com
> >
> >
> >
> >-- __--__--
> >
> >_______________________________________________
> >Pw_forum mailing list
> >Pw_forum at pwscf.org
> >http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >End of Pw_forum Digest
>
>
>
>--__--__--
>
>Message: 2
>From: Gerardo Ballabio <g.ballabio at cineca.it>
>Subject: Re: [Pw_forum] RE: Pw_forum digest, Vol 1 #667 - 4 msgs
>To: pw_forum at pwscf.org
>Date: Tue, 21 Jun 2005 16:12:55 +0200 (MEST)
>Reply-To: pw_forum at pwscf.org
>
>--=-lYxMdzLa1zV1K7FIqxLO
>Content-Type: text/plain; charset=us-ascii; DelSp=Yes; Format=Flowed
>Content-Disposition: inline
>Content-Transfer-Encoding: 8bit
>
>On 06/21/05 15:07:33, sun jason wrote:
> > Yes,you are right, it says "direct redering : no"
> > Is it the problem?
>
>Probably. I wouldn't expect PWgui to be really graphics-intensive,
>but for sure you won't be able to run (for example) XCrysDen at
>decent speed without 3D graphical acceleration.
>
> > how can I change the value?
>
>I'm afraid there's no easy answer. What I can tell you is:
>
>If your card is supported by the free "ati" driver (I don't know),
>you should be able to turn direct rendering on by setting your X
>configuration correctly. How to do that depends on which distribution
>of Linux you are running. In case it's Debian, I'm attaching my X
>config file; that may or may not work for you. (My card is a Radeon
>Mobility 7500.) You may also gather some information by running "man
>radeon".
>
>If your card isn't supported, you'll have to install the proprietary
>(but free of charge) "fglrx" driver released by ATI. Again, if you're
>running Debian, you can find instructions here:
>http://xoomer.virgilio.it/flavio.stanchina/debian/fglrx-installer.html
>
>To find whether your card is supported, I'd suggest you try Knoppix
>(in case you don't know, it's a Linux live-cd, that is, put the
>Knoppix disc into the cd drive, reboot, and it'll load Linux from the
>cd without touching your hard disks. When finished, remove the cd,
>reboot and you'll be back to your existing operating system). It is
>generally believed to have the best hardware configuration support,
>so if it can't enable direct rendering with your card, no other Linux
>probably can (although I've seen one counterexample). If it can, you
>can probably copy its X configuration to your system.
>
>If this isn't enough to solve your problem, I'd recommend that you
>ask for help on the user support mailing list for your Linux
>distribution (for Debian, debian-user at lists.debian.org).
>
>Gerardo
>--=-lYxMdzLa1zV1K7FIqxLO
>Content-Type: text/plain; charset=us-ascii; name=XF86Config-4
>Content-Disposition: attachment; filename=XF86Config-4
>Content-Transfer-Encoding: quoted-printable
>
># XF86Config-4 (XFree86 X Window System server configuration file)
>#
># This file was generated by dexconf, the Debian X Configuration tool,
usin=
>g
># values from the debconf database.
>#
># Edit this file with caution, and see the XF86Config-4 manual page.
># (Type "man XF86Config-4" at the shell prompt.)
>#
># This file is automatically updated on xserver-xfree86 package upgrades
*o=
>nly*
># if it has not been modified since the last upgrade of the
xserver-xfree86
># package.
>#
># If you have edited this file but would like it to be automatically
update=
>d
># again, run the following commands as root:
>#
># cp /etc/X11/XF86Config-4 /etc/X11/XF86Config-4.custom
># md5sum /etc/X11/XF86Config-4 >/var/lib/xfree86/XF86Config-4.md5sum
># dpkg-reconfigure xserver-xfree86
>
>Section "Files"
> FontPath "unix/:7100" # local font server
> # if the local font server has problems, we can fall back on these
> FontPath "/usr/lib/X11/fonts/misc"
># FontPath "/usr/lib/X11/fonts/cyrillic"
> FontPath "/usr/lib/X11/fonts/100dpi/:unscaled"
> FontPath "/usr/lib/X11/fonts/75dpi/:unscaled"
> FontPath "/usr/lib/X11/fonts/Type1"
> FontPath "/usr/lib/X11/fonts/CID"
> FontPath "/usr/lib/X11/fonts/Speedo"
> FontPath "/usr/lib/X11/fonts/100dpi"
> FontPath "/usr/lib/X11/fonts/75dpi"
> FontPath "/usr/share/fonts/truetype/ttf-bitstream-vera"
> FontPath "/usr/share/fonts/truetype/latex-xft-fonts"
># FontPath "/var/lib/defoma/x-ttcidfont-conf.d/dirs/CID"
># FontPath "/var/lib/defoma/x-ttcidfont-conf.d/dirs/TrueType"
>EndSection
>
>Section "Module"
> Load "GLcore"
> Load "bitmap"
> Load "dbe"
> Load "ddc"
> Load "dri"
> Load "extmod"
> Load "freetype"
> Load "glx"
> Load "int10"
> Load "record"
> Load "speedo"
> Load "type1"
> Load "vbe"
>EndSection
>
>Section "ServerFlags"
> Option "BlankTime" "10"
> Option "StandbyTime" "20"
> Option "SuspendTime" "30"
>EndSection
>
>Section "InputDevice"
> Identifier "Generic Keyboard"
> Driver "keyboard"
> Option "CoreKeyboard"
> Option "XkbRules" "xfree86"
> Option "XkbModel" "pc104"
> Option "XkbLayout" "us,it"
>EndSection
>
>Section "InputDevice"
> Identifier "Configured Mouse"
> Driver "mouse"
> Option "CorePointer"
> Option "Device" "/dev/psaux"
> Option "Protocol" "ImPS/2"
> Option "ZAxisMapping" "4 5"
>EndSection
>Section "InputDevice"
> Identifier "Generic Mouse"
> Driver "mouse"
> Option "SendCoreEvents" "true"
> Option "Device" "/dev/input/mice"
> Option "Protocol" "ImPS/2"
> Option "ZAxisMapping" "4 5"
>EndSection
>
>#Section "InputDevice"
># Identifier "Trackpoint"
># Driver "mouse"
># Option "Device" "/dev/input/mouse1"
># Option "SendCoreEvents" "true"
># Option "Protocol" "ImPS/2"
>#EndSection
>
>Section "Device"
> Identifier "ATI Technologies, Inc. Radeon Mobility M7 LW [Radeon Mobility
=
>7500]"
> Driver "ati"
># Option "UseFBDev" "true"
> Option "AGPFastWrite" "true"
> Option "AGPMode" "4"
># Option "DDCMode" "true"
># Option "MonitorLayout" "LVDS, CRT"
> Option "CloneMode" "1280x960"
> Option "CloneHSync" "30-82"
> Option "CloneVRefresh" "56-76"
> Option "EnablePageFlip" "true"
> Option "PanelOff" "true"
>EndSection
>
>Section "Monitor"
> Identifier "Generic Monitor"
> HorizSync 30-60
> VertRefresh 50-75
> Option "DPMS"
>EndSection
>
>Section "Screen"
> Identifier "Default Screen"
> Device "ATI Technologies, Inc. Radeon Mobility M7 LW [Radeon Mobility
750=
>0]"
> Monitor "Generic Monitor"
> DefaultDepth 24
> SubSection "Display"
> Depth 1
> Modes "1280x960" "1152x864" "1024x768" "800x600" "640x480"
> EndSubSection
> SubSection "Display"
> Depth 4
> Modes "1280x960" "1152x864" "1024x768" "800x600" "640x480"
> EndSubSection
> SubSection "Display"
> Depth 8
> Modes "1280x960" "1152x864" "1024x768" "800x600" "640x480"
> EndSubSection
> SubSection "Display"
> Depth 15
> Modes "1280x960" "1152x864" "1024x768" "800x600" "640x480"
> EndSubSection
> SubSection "Display"
> Depth 16
> Modes "1280x960" "1152x864" "1024x768" "800x600" "640x480"
> EndSubSection
> SubSection "Display"
> Depth 24
> Modes "1280x960" "1152x864" "1024x768" "800x600" "640x480"
> EndSubSection
>EndSection
>
>Section "ServerLayout"
> Identifier "Default Layout"
> Screen "Default Screen"
> InputDevice "Generic Keyboard"
> InputDevice "Configured Mouse"
> InputDevice "Generic Mouse"
># InputDevice "Trackpoint"
>EndSection
>
>Section "DRI"
> Mode 0666
>EndSection
>
>
>--=-lYxMdzLa1zV1K7FIqxLO--
>
>
>
>--__--__--
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>End of Pw_forum Digest
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