[Pw_forum] about structural optimization
sun jason
jasonsun98 at hotmail.com
Fri Jul 1 05:41:37 CEST 2005
dear all,
I have some questions about structural optimization
1) can I just optimize the lattice constants but not change the atomic
fractional coordinates?
2) does ion_dynamics = 'bfgs' can be use to vc-relax?
I can run a vc-relax calculation when I put ion_dynamics = 'damp', and it
says does not support 'bfgs' when I put ion_dynamics='bfgs'
3) I run an example to calculate the effective charges of cubic BN, to my
knowledge, the absolute value of the effective charge for cation and anion
should be equal in this case. but I get 1.759 and -1.736 for B and N atom,
respectively. why? or just because I have not relax the cell?
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 #678 - 12 msgs
>Date: Thu, 30 Jun 2005 20:12:01 +0200
>
>Send Pw_forum mailing list submissions to
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>
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>
>
>Today's Topics:
>
> 1. i/o error in davcio in the phonon calculation (Jian ZHOU)
> 2. Re: Fwd: Re: Segmentation fault with Setting 2 ---
> follow-up of Re. ATOMIC_POSITIONS (Gerardo Ballabio)
> 3. Re: RE: Pw_forum digest, Vol 1 #668 - 2 msgs (Gerardo Ballabio)
> 4. about pwgui (sun jason)
> 5. Re: Fwd: Re: Segmentation fault with Setting 2 ---
> follow-up of Re. ATOMIC_POSITIONS (Guido Roma)
> 6. Re: Fwd: Re: Segmentation fault with Setting 2 --- follow-up of Re.
ATOMIC_POSITIONS (Eyvaz Isaev)
> 7. Re: i/o error in davcio in the phonon calculation (Eyvaz Isaev)
> 8. Re: how to find the space group and coordinates (Eduardo Ariel
Menendez P)
> 9. Understanding "eband" & "deband" in "total energy" (Mousumi
Upadhyay Kahaly)
> 10. Re: Understanding "eband" & "deband" in "total energy" (Konstantin
Kudin)
>
>--__--__--
>
>Message: 1
>Date: Thu, 30 Jun 2005 15:37:20 +0800
>From: Jian ZHOU <zjspam at gmail.com>
>To: pw_forum at pwscf.org
>Subject: [Pw_forum] i/o error in davcio in the phonon calculation
>Reply-To: pw_forum at pwscf.org
>
>Dear all,
>
>I have compiled the pwscf v2.1.4 successfully and also have run the
>example02 without any error. However, when I tried to do another
>phonon calculation of Gamma point, it stops during running the ph.x.
>
>I firstly run a scf calculation from scratch and then do a gamma point
>phonon calculation, reading the previous output files(The two outdirs
>are the same in the two calculation). The following is the screen
>output message of ph.x.
>
>---------------------------------------------------------------------------=
>-
>...
> Atomic displacements:
> There are 17 irreducible representations
>
> Representation 1 3 modes - To be done
>
> Representation 2 3 modes - To be done
>
> Representation 3 2 modes - To be done
>
> Representation 4 3 modes - To be done
>
> Representation 5 3 modes - To be done
>
> Representation 6 3 modes - To be done
>
> Representation 7 3 modes - To be done
>
> Representation 8 1 modes - To be done
>
> Representation 9 3 modes - To be done
>
> Representation 10 2 modes - To be done
>
> Representation 11 3 modes - To be done
>
> Representation 12 2 modes - To be done
>
> Representation 13 1 modes - To be done
>
> Representation 14 3 modes - To be done
>
> Representation 15 3 modes - To be done
>
> Representation 16 1 modes - To be done
>
> Representation 17 3 modes - To be done
> IOS =3D 253
>
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%=
>%%%%
> from davcio : error # 20
> i/o error in davcio
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%=
>%%%%
>
> stopping ...
>[0] MPI Abort by user Aborting program !
>[0] Aborting program!
>p0_5498: p4_error: : 0
>
>-----------------------------------------------stop here
>
>There is also a CRASH file with the content:
>
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%=
>%%%%
> task # 2
> from set_irr : error # 0
> npert > max_irr_dim
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%=
>%%%%
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%=
>%%%%
> task # 3
> from set_irr : error # 0
> npert > max_irr_dim
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%=
>%%%%
>
>
>-------------------------------------------------------------
>
>I have searched the pw forum and some one suggests that one should
>increase the max_irr_dim in the phcom.f90. However, it seems not work
>after I increased the value.
>
>http://www.democritos.it/pipermail/pw_forum/2005-March/002167.html
>
>
>Thank you in advance.
>
>Best wishes,
>
>Jian
>
>--__--__--
>
>Message: 2
>From: Gerardo Ballabio <g.ballabio at cineca.it>
>Subject: Re: [Pw_forum] Fwd: Re: Segmentation fault with Setting 2 ---
> follow-up of Re. ATOMIC_POSITIONS
>To: pw_forum at pwscf.org
>Date: Thu, 30 Jun 2005 10:11:38 +0200 (MEST)
>Reply-To: pw_forum at pwscf.org
>
>On 06/29/05 22:55:07, Eyvaz Isaev wrote:
> > I can suggest that errors are due to your system
> > configuration.
> > May be your local network is slow or it configured
> > improperly.
>
> > --- Yong Jiang <yjiang at asu.edu> wrote:
> > > BTW, I use the serial code of PWscf.
>
>He's running on single processor. I can't see how the network can
>have any effect in this case. Unless he's using a remotely mounted
>disk or something like.
>
>Gerardo
>
>
>--__--__--
>
>Message: 3
>From: Gerardo Ballabio <g.ballabio at cineca.it>
>Subject: Re: [Pw_forum] RE: Pw_forum digest, Vol 1 #668 - 2 msgs
>To: pw_forum at pwscf.org
>Date: Thu, 30 Jun 2005 10:13:17 +0200 (MEST)
>Reply-To: pw_forum at pwscf.org
>
>On 06/26/05 10:27:47, sun jason wrote:
> > Thank you very much! I've solve the problems of display.
>
>So is PWgui actually faster now?
>
>Gerardo
>
>
>--__--__--
>
>Message: 4
>From: "sun jason" <jasonsun98 at hotmail.com>
>To: pw_forum at pwscf.org
>Date: Thu, 30 Jun 2005 09:11:45 +0000
>Subject: [Pw_forum] about pwgui
>Reply-To: pw_forum at pwscf.org
>
>dear all,
>
>1)I've solve the problem about 3D accelerate of my display card, now it
>runs xcrysden well. but I got some problem of pwgui.I can launch it and
>open some file, such as input file of pw.x but I cann't specify the value
>in the file. when I want to type something, it always jump out and display
>some error imformation like this:
>$ pwgui
>
> ==================================================
> This is PWgui version: 2.1.3
> --------------------------------------------------
>
>
> PWgui: using the system default "wish" interpreter
>
> PWGUI : /home/sunjian/espresso-2.1.3/PWgui-2.1.3/
> GUIB engine : /home/sunjian/espresso-2.1.3/PWgui-2.1.3/lib/Guib-0.3.2
>
>/home/sunjian/espresso-2.1.3/PWgui-2.1.3/pwgui: line 56: 3762 段错�
>wish $PWGUI/pwgui.tcl
>
>what's wrong?
>
>
>2) I don't know how to write a input file for pw.x to execute vc-relax
>when I follow example03 and change the system, it always gets error
>can anyone give me a templet of the input file for crystal variable cell
>relaxation?
>
>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
>==============================================
>
>
>
>
> >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 #677 - 1 msg
> >Date: Thu, 30 Jun 2005 07:36:31 +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. Understanding "eband" & "deband" in "total energy" (Mousumi
>Upadhyay Kahaly)
> >
> >-- __--__--
> >
> >Message: 1
> >From: Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
> >Date: Thu, 30 Jun 2005 10:14:57 +0530 (IST)
> >To: pw_forum at pwscf.org
> >Cc: eyvaz_isaev at yahoo.com, p.giannozzi at sns.it,
> > axel.kohlmeyer at theochem.ruhr-uni-bochum.de
> >Subject: [Pw_forum] Understanding "eband" & "deband" in "total energy"
> >Reply-To: pw_forum at pwscf.org
> >
> >Dear Sir,
> >
> > I wanted to know how the final "total energy" is calculated for
>the
> > PWSCF output file and what each of those terms line "one-electron
> >contribution" etc meant.
> >
> > As the source code "electrons.f90" in PW directory shows,
> >
> > etot = eband + ( etxc - etxcc ) + ewld + ehart + deband +
demet
> >
> > After writing "etot", also other terms like "one-electron
> >contribution", "hartree contribution" etc are written by,
> >"
> > WRITE( stdout, 9060 ) &
> > eband, ( eband + deband ), ehart, ( etxc - etxcc ), ewld "
> >
> > I am having problem to understand the terms "eband" and
"deband".
> >How the "deband" value is assigned? When we solve the Kohn-Sham
> >equation, the
> >energy eigen values obtained are band energies, right? From K-S
> >equation how do I obtain all above terms?
> >
> > May I please know (1) from where can I find the details of all
> >these terms and their explanations and (2) how each of them will
> >contribute to the cohesive energy of a system?
> >
> > Best regards, mousumi.
> >
> >
> >
> > > On Tuesday 28 June 2005 10:14, Mousumi Upadhyay Kahaly wrote:
> > >> [...] total energy is being obtained if we add other terms except
>"band
> >energy sum" i.e. total energy = "one-electron contribution" + "hartree
> >contribution" + "xc contribution" + "ewald contribution" + "correction
for
> >metals ".
> > >> Any help to understand this is appreciated. regards.
mousumi.
> > > For the definiiton of the various terms, see
> > > http://www.democritos.it/pipermail/pw_forum/2003-May/000291.html
> > > and
> > > http://www.democritos.it/pipermail/pw_forum/2003-May/000293.html
> > > Paolo
> > > --
> > > Paolo Giannozzi e-mail: giannozz at nest.sns.it
> > > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza
> >dei Cavalieri 7 I-56126 Pisa, Italy
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >-- __--__--
> >
> >_______________________________________________
> >Pw_forum mailing list
> >Pw_forum at pwscf.org
> >http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >End of Pw_forum Digest
>
>
>
>--__--__--
>
>Message: 5
>Subject: Re: [Pw_forum] Fwd: Re: Segmentation fault with Setting 2 ---
> follow-up of Re. ATOMIC_POSITIONS
>From: Guido Roma <roma at srmp19.saclay.cea.fr>
>To: pw_forum at pwscf.org
>Date: Thu, 30 Jun 2005 11:17:01 +0200
>Reply-To: pw_forum at pwscf.org
>
>On Wed, 2005-06-29 at 22:06, Yong Jiang wrote:
> > (This is a resubmission of my last email)
> >
> > Dear All,
> >
> > During phonon calc at G and K vector (by following example02), I used
Setting 1
> > of ATOMIC_POSITIONS and got reasonable vibrational frequencies. Setting
2 is
> > equivalent as Setting 1. However, a similar phonon calc using Setting 2
failed.
> > The code always stops with error "Segmentation fault".
> >
>
>Memory limits ...?
>You can check it with limit or ulimit according to your shell.
>
>Guido
>
>
>--__--__--
>
>Message: 6
>Date: Thu, 30 Jun 2005 02:29:32 -0700 (PDT)
>From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
>Subject: Re: [Pw_forum] Fwd: Re: Segmentation fault with Setting 2 ---
follow-up of Re. ATOMIC_POSITIONS
>To: pw_forum at pwscf.org
>Reply-To: pw_forum at pwscf.org
>
>But I used just output file provided, and I saw
>something like:
>
>pw.x XXXXX
>pw.x XXXXX
>pw.x XXXXX
>
>Bests,
>Eyvaz.
>
>--- Gerardo Ballabio <g.ballabio at cineca.it> wrote:
>
> > On 06/29/05 22:55:07, Eyvaz Isaev wrote:
> > > I can suggest that errors are due to your system
> > > configuration.
> > > May be your local network is slow or it configured
> > > improperly.
> >
> > > --- Yong Jiang <yjiang at asu.edu> wrote:
> > > > BTW, I use the serial code of PWscf.
> >
> > He's running on single processor. I can't see how
> > the network can
> > have any effect in this case. Unless he's using a
> > remotely mounted
> > disk or something like.
> >
> > Gerardo
> >
> > _______________________________________________
> > 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: 7
>Date: Thu, 30 Jun 2005 03:22:03 -0700 (PDT)
>From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
>Subject: Re: [Pw_forum] i/o error in davcio in the phonon calculation
>To: pw_forum at pwscf.org
>Reply-To: pw_forum at pwscf.org
>
>Hi,
>
>I am a "someone who advised increase max_irr_dim". But
>in your particular case it may not work because you
>have davcio-error meaning that something was wrong in
>your previous calculations (davcio - davidson
>input-output). Probably, it is due to a network error
>because there is a strange message "task # 2" and
>"task # 3". Besides, there is also "MPI abort"
>message.
>
>Bests,
>Eyvaz
>
>--- Jian ZHOU <zjspam at gmail.com> wrote:
>
> > Dear all,
> >
> > I have compiled the pwscf v2.1.4 successfully and
> > also have run the
> > example02 without any error. However, when I tried
> > to do another
> > phonon calculation of Gamma point, it stops during
> > running the ph.x.
> >
> > I firstly run a scf calculation from scratch and
> > then do a gamma point
> > phonon calculation, reading the previous output
> > files(The two outdirs
> > are the same in the two calculation). The following
> > is the screen
> > output message of ph.x.
> >
> >
>----------------------------------------------------------------------------
> > ...
> > Atomic displacements:
> > There are 17 irreducible representations
> >
> > Representation 1 3 modes - To be done
> >
> > Representation 2 3 modes - To be done
> >
> > Representation 3 2 modes - To be done
> >
> > Representation 4 3 modes - To be done
> >
> > Representation 5 3 modes - To be done
> >
> > Representation 6 3 modes - To be done
> >
> > Representation 7 3 modes - To be done
> >
> > Representation 8 1 modes - To be done
> >
> > Representation 9 3 modes - To be done
> >
> > Representation 10 2 modes - To be done
> >
> > Representation 11 3 modes - To be done
> >
> > Representation 12 2 modes - To be done
> >
> > Representation 13 1 modes - To be done
> >
> > Representation 14 3 modes - To be done
> >
> > Representation 15 3 modes - To be done
> >
> > Representation 16 1 modes - To be done
> >
> > Representation 17 3 modes - To be done
> > IOS = 253
> >
> >
> >
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > from davcio : error # 20
> > i/o error in davcio
> >
> >
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > stopping ...
> > [0] MPI Abort by user Aborting program !
> > [0] Aborting program!
> > p0_5498: p4_error: : 0
> >
> > -----------------------------------------------stop
> > here
> >
> > There is also a CRASH file with the content:
> >
> >
> >
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > task # 2
> > from set_irr : error # 0
> > npert > max_irr_dim
> >
> >
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > task # 3
> > from set_irr : error # 0
> > npert > max_irr_dim
> >
> >
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >
> >
>-------------------------------------------------------------
> >
> > I have searched the pw forum and some one suggests
> > that one should
> > increase the max_irr_dim in the phcom.f90. However,
> > it seems not work
> > after I increased the value.
> >
> >
>http://www.democritos.it/pipermail/pw_forum/2005-March/002167.html
> >
> >
> > Thank you in advance.
> >
> > Best wishes,
> >
> > Jian
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
>
>__________________________________
>Yahoo! Mail
>Stay connected, organized, and protected. Take the tour:
>http://tour.mail.yahoo.com/mailtour.html
>
>
>--__--__--
>
>Message: 8
>Date: Thu, 30 Jun 2005 10:35:38 -0400 (CLT)
>From: Eduardo Ariel Menendez P <emenendez at macul.ciencias.uchile.cl>
>To: PWSCF Forum <Pw_forum at pwscf.org>
>Subject: [Pw_forum] Re: how to find the space group and coordinates
>Reply-To: pw_forum at pwscf.org
>
>Hello,
>Concerning my question on Fri, 28 Jan 2005 09:43:11 -0300 (CLST) with the
>the subject 'how to find the space group and coordinates' nobody answered.
>An answer can be found on the article J. Appl. Cryst. (2005). vol 38,
>p237-238, FINDSYM: program for identifying the space-group symmetry of a
>crystal, Harold T. Stokes and Dorian M. Hatch. There are references to
>other programs also. The code is available at
>http://stokes.byu.edu/findsym.html
>Enjoy it.
>
>Eduardo A. Menendez Proupin
>Department of Physics
>Faculty of Science
>University of Chile
>Las Palmeras 3425
>=D1u=F1oa, Santiago
>Chile
>Phone: 56+2+678 74 11
>http://fisica.ciencias.uchile.cl/~emenendez/
>
>--__--__--
>
>Message: 9
>From: Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
>Date: Thu, 30 Jun 2005 21:19:57 +0530 (IST)
>To: pw_forum at pwscf.org
>Subject: [Pw_forum] Understanding "eband" & "deband" in "total energy"
>Reply-To: pw_forum at pwscf.org
>
>This is a resubmission of my last mail, since I'm in real need of help.
>=========================================================================
>
>Dear All,
>
> I wanted to know how the final "total energy" is calculated for
the
> PWSCF output file and what each of those terms line "one-electron
>contribution" etc meant.
>
> As the source code "electrons.f90" in PW directory shows,
>
> etot = eband + ( etxc - etxcc ) + ewld + ehart + deband + demet
>
> After writing "etot", also other terms like "one-electron
>contribution", "hartree contribution" etc are written by,
>"
> WRITE( stdout, 9060 ) &
> eband, ( eband + deband ), ehart, ( etxc - etxcc ), ewld "
>
> I am having problem to understand the terms "eband" and "deband".
>How the "deband" value is assigned? When we solve the Kohn-Sham
>equation, the
>energy eigen values obtained are band energies, right? From K-S
>equation how do I obtain all above terms?
>
> May I please know (1) from where can I find the details of all
>these terms and their explanations and (2) how each of them will
>contribute to the cohesive energy of a system?
>
> Best regards, mousumi.
>
>
>
> > On Tuesday 28 June 2005 10:14, Mousumi Upadhyay Kahaly wrote:
> >> [...] total energy is being obtained if we add other terms except
"band
>energy sum" i.e. total energy = "one-electron contribution" + "hartree
>contribution" + "xc contribution" + "ewald contribution" + "correction for
>metals ".
> >> Any help to understand this is appreciated. regards. mousumi.
> > For the definiiton of the various terms, see
> > http://www.democritos.it/pipermail/pw_forum/2003-May/000291.html
> > and
> > http://www.democritos.it/pipermail/pw_forum/2003-May/000293.html
> > Paolo
> > --
> > Paolo Giannozzi e-mail: giannozz at nest.sns.it
> > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza
>dei Cavalieri 7 I-56126 Pisa, Italy
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
>
>
>
>
>
>
>
>
>--__--__--
>
>Message: 10
>Date: Thu, 30 Jun 2005 11:11:26 -0700 (PDT)
>From: Konstantin Kudin <konstantin_kudin at yahoo.com>
>Subject: Re: [Pw_forum] Understanding "eband" & "deband" in "total energy"
>To: pw_forum at pwscf.org
>Reply-To: pw_forum at pwscf.org
>
> Things look to be rather tricky in electrons.f90 ...
>
> There is some density that is generated from new bands, and then there
>is also this density mixed with the older ones via the Broyden scheme
>for which the potential is actually calculated.
>
> In principle, one should be able to get the total energy and all its
>components for a given density. However, it is not clear if the
>subroutine "electrons" actually does this.
>
> So I would also like to know what is the total energy in "electrons",
>and which density it corresponds to.
>
> Kostya
>
>
>
>--- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in> wrote:
>
> > Dear Sir,
> >
> > I wanted to know how the final "total energy" is calculated
> > for the
> > PWSCF output file and what each of those terms line "one-electron
> > contribution" etc meant.
> >
> > As the source code "electrons.f90" in PW directory shows,
> >
> > etot = eband + ( etxc - etxcc ) + ewld + ehart + deband +
> > demet
> >
> > After writing "etot", also other terms like "one-electron
> > contribution", "hartree contribution" etc are written by,
> > "
> > WRITE( stdout, 9060 ) &
> > eband, ( eband + deband ), ehart, ( etxc - etxcc ), ewld
> > "
> >
> > I am having problem to understand the terms "eband" and
> > "deband".
> > How the "deband" value is assigned? When we solve the Kohn-Sham
> > equation, the
> > energy eigen values obtained are band energies, right? From K-S
> > equation how do I obtain all above terms?
> >
> > May I please know (1) from where can I find the details of all
> > these terms and their explanations and (2) how each of them will
> > contribute to the cohesive energy of a system?
> >
> > Best regards, mousumi.
> >
> >
> >
> > > On Tuesday 28 June 2005 10:14, Mousumi Upadhyay Kahaly wrote:
> > >> [...] total energy is being obtained if we add other terms except
> > "band
> > energy sum" i.e. total energy = "one-electron contribution" +
> > "hartree
> > contribution" + "xc contribution" + "ewald contribution" +
> > "correction for
> > metals ".
> > >> Any help to understand this is appreciated. regards.
> > mousumi.
> > > For the definiiton of the various terms, see
> > > http://www.democritos.it/pipermail/pw_forum/2003-May/000291.html
> > > and
> > > http://www.democritos.it/pipermail/pw_forum/2003-May/000293.html
> > > Paolo
> > > --
> > > Paolo Giannozzi e-mail: giannozz at nest.sns.it
> > > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
> > Piazza
> > dei Cavalieri 7 I-56126 Pisa, Italy
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
>
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