[Pw_forum] about pwgui

[sun jason]

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
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>To: pw_forum at pwscf.org
>Subject: Pw_forum digest, Vol 1 #677 - 1 msg
>Date: Thu, 30 Jun 2005 07:36:31 +0200
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>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
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