From startunam at yahoo.co.uk  Tue Nov  2 19:38:21 2010
From: startunam at yahoo.co.uk (Ariadna Blanca Romero)
Date: Tue, 2 Nov 2010 18:38:21 +0000 (GMT)
Subject: [xcrysden] (no subject)
Message-ID: <969738.39524.qm@web25801.mail.ukl.yahoo.com>

Hallo everybody

I was doing a polarized calculus in CRYSTAL06, and when I wanted to look the 
spin density plot (2D) for alpha states I got negative and positive values in 
the thermometer map. That confused me, because I know it happen if I do a spin 
difference  (alpha-beta), isn't it???.
I will be very grateful for your help.

Sincerely,

Ariadna B. R


      
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From lanhaiping at gmail.com  Sat Nov  6 18:04:57 2010
From: lanhaiping at gmail.com (lan haiping)
Date: Sat, 6 Nov 2010 13:04:57 -0400
Subject: [xcrysden] link is dead
Message-ID: <AANLkTi=oSOphci8fumbzoV4_ezwzx5FCQGDFMCY7o89S@mail.gmail.com>

I cannot download  xcrysden  from this link
http://www.xcrysden.org/download/xc-1.5.21-src-all.tar.gz.
It seems the link is dead, since i tried several different netports.

best

-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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From lanhaiping at gmail.com  Sat Nov  6 18:16:51 2010
From: lanhaiping at gmail.com (lan haiping)
Date: Sat, 6 Nov 2010 13:16:51 -0400
Subject: [xcrysden] link is dead
In-Reply-To: <4CD58D12.2090208@net-b.de>
References: <AANLkTi=oSOphci8fumbzoV4_ezwzx5FCQGDFMCY7o89S@mail.gmail.com>
	<4CD58D12.2090208@net-b.de>
Message-ID: <AANLkTin7130dqRJeu5NhYtbE9w=SJTMR81GVB-CzRWMX@mail.gmail.com>

yeah,
it seems  the whole site is down after trying several other links

thanks

On Sat, Nov 6, 2010 at 1:14 PM, Tobias Burnus <burnus at net-b.de> wrote:

>  Am 06.11.2010 18:04, schrieb lan haiping:
>
> I cannot download  xcrysden  from this link
> http://www.xcrysden.org/download/xc-1.5.21-src-all.tar.gz.
> It seems the link is dead, since i tried several different netports.
>
>
> For me the whole site seems to be down. However, you could download it
> from:
>
>
> https://build.opensuse.org/package/show?package=xcrysden&project=home%3Aburnus
>
> There: "Source Files" and then click on then symbol at the end of the
> "xcrysden-1.5.21-src.tar.bz2" line.
>
> Tobias
>
> PS: At least for me the x86-64 version does not work on my system; the
> problem is a known improper use of OpenGL/MESA which for some reason does
> not affect (on my system) the i686 version.
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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From burnus at net-b.de  Sat Nov  6 18:14:58 2010
From: burnus at net-b.de (Tobias Burnus)
Date: Sat, 06 Nov 2010 18:14:58 +0100
Subject: [xcrysden] link is dead
In-Reply-To: <AANLkTi=oSOphci8fumbzoV4_ezwzx5FCQGDFMCY7o89S@mail.gmail.com>
References: <AANLkTi=oSOphci8fumbzoV4_ezwzx5FCQGDFMCY7o89S@mail.gmail.com>
Message-ID: <4CD58D12.2090208@net-b.de>

Am 06.11.2010 18:04, schrieb lan haiping:
> I cannot download  xcrysden  from this link
> http://www.xcrysden.org/download/xc-1.5.21-src-all.tar.gz.
> It seems the link is dead, since i tried several different netports.

For me the whole site seems to be down. However, you could download it from:

https://build.opensuse.org/package/show?package=xcrysden&project=home%3Aburnus

There: "Source Files" and then click on then symbol at the end of the 
"xcrysden-1.5.21-src.tar.bz2" line.

Tobias

PS: At least for me the x86-64 version does not work on my system; the 
problem is a known improper use of OpenGL/MESA which for some reason 
does not affect (on my system) the i686 version.
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From lanhaiping at gmail.com  Sat Nov  6 18:21:50 2010
From: lanhaiping at gmail.com (lan haiping)
Date: Sat, 6 Nov 2010 13:21:50 -0400
Subject: [xcrysden] link is dead
In-Reply-To: <4CD58D12.2090208@net-b.de>
References: <AANLkTi=oSOphci8fumbzoV4_ezwzx5FCQGDFMCY7o89S@mail.gmail.com>
	<4CD58D12.2090208@net-b.de>
Message-ID: <AANLkTinjtp0YA=4tBJFpexi3-tCq3awdXpYs62sGcjiK@mail.gmail.com>

Hi, Tobias,

I want to build it in OS 10.6 system. Hope this branch can be compiled
successfully

thank you

On Sat, Nov 6, 2010 at 1:14 PM, Tobias Burnus <burnus at net-b.de> wrote:

>  Am 06.11.2010 18:04, schrieb lan haiping:
>
> I cannot download  xcrysden  from this link
> http://www.xcrysden.org/download/xc-1.5.21-src-all.tar.gz.
> It seems the link is dead, since i tried several different netports.
>
>
> For me the whole site seems to be down. However, you could download it
> from:
>
>
> https://build.opensuse.org/package/show?package=xcrysden&project=home%3Aburnus
>
> There: "Source Files" and then click on then symbol at the end of the
> "xcrysden-1.5.21-src.tar.bz2" line.
>
> Tobias
>
> PS: At least for me the x86-64 version does not work on my system; the
> problem is a known improper use of OpenGL/MESA which for some reason does
> not affect (on my system) the i686 version.
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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From tone.kokalj at ijs.si  Mon Nov  8 19:36:12 2010
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Mon, 08 Nov 2010 19:36:12 +0100
Subject: [xcrysden] (no subject)
In-Reply-To: <969738.39524.qm@web25801.mail.ukl.yahoo.com>
References: <969738.39524.qm@web25801.mail.ukl.yahoo.com>
Message-ID: <1289241372.2791.63.camel@walk.ijs.si>

On Tue, 2010-11-02 at 18:38 +0000, Ariadna Blanca Romero wrote:
> Hallo everybody
> 
> I was doing a polarized calculus in CRYSTAL06, and when I wanted to
> look the spin density plot (2D) for alpha states I got negative and
> positive values in the thermometer map. That confused me, because I
> know it happen if I do a spin difference  (alpha-beta), isn't it???.
> I will be very grateful for your help.

Would you send me the crystal fort.9 file, and some description of the
steps you followed to so that I can reproduce such a behavior.

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html


From tone.kokalj at ijs.si  Mon Nov  8 19:37:25 2010
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Mon, 08 Nov 2010 19:37:25 +0100
Subject: [xcrysden] link is dead
In-Reply-To: <AANLkTin7130dqRJeu5NhYtbE9w=SJTMR81GVB-CzRWMX@mail.gmail.com>
References: <AANLkTi=oSOphci8fumbzoV4_ezwzx5FCQGDFMCY7o89S@mail.gmail.com>
	<4CD58D12.2090208@net-b.de>
	<AANLkTin7130dqRJeu5NhYtbE9w=SJTMR81GVB-CzRWMX@mail.gmail.com>
Message-ID: <1289241445.2791.65.camel@walk.ijs.si>

On Sat, 2010-11-06 at 13:16 -0400, lan haiping wrote:
> yeah,
> it seems  the whole site is down after trying several other links


Due to a server malfunction, the server was down during the weekend. 
It is back on from this morning.

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html


From emoujaes at fisica.ufmg.br  Mon Nov  8 20:16:02 2010
From: emoujaes at fisica.ufmg.br (Elie Albert Moujaes)
Date: Mon, 8 Nov 2010 16:16:02 -0300
Subject: [xcrysden] cannot execute Xcrysden
In-Reply-To: <1288372908.2645.21.camel@surf>
References: <20101029135501.M65355@proto.fisica.ufmg.br>
	<1288372908.2645.21.camel@surf>
Message-ID: <20101108191222.M19523@proto.fisica.ufmg.br>

Thanks a lot for your help. Everything is right concerning the path name and 
the directory and stuff..when I tried to run ./xcrysden from the Top 
directory, it stopped and a message appeared:

./xcrysden: line 129:/ Xcrysden-1.5.18-bin-shared/scripts/xcLib.sh : no such 
file or directory. What has one wrong now?

Thanks in advance for your help and sorry to disturb.

Elie Moujaes


On Fri, 29 Oct 2010 19:21:48 +0200, Sebastijan Peljhan wrote
> Hi, Elie!
> 
> If bash prompts you that something is not found and can't execute
> command probably means, that the directory of executable is not written
> it $PATH variable. You have to include your $XCRYSDEN_TOPDIR into $PATH
> if xcConfigure doesn't do that automatically.
> 
> You should find something like that in your ~/.bashrc file:
> 
> XCRYSDEN_TOPDIR=/home/you/xcrysden/topdir
> XCRYSDEN_SCRATCH=/home/your/xcrys_tmp
> export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH
> PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts:
> $XCRYSDEN_TOPDIR/util"
> 
> You can also try to run xcrysden form $XCRYSDEN_TOPDIR directory
> using ./xcrysden.
> 
> Cheers,
> 
> Sebastijan
> 
> > Dear all,
> > 
> > I am using XCrySdEN for the first time. I have configures everything 
> > using ./xcConfigure and registered the XCRYSDEN_TOPDIR and 
XCRYSDEN_SCRATCH 
> > and everything went alright. I want now to satrt using XCrysden. When I 
try 
> > to execute (or just type the command xcrysden), I get:
> > bash: xcrsyden: command not found which probably means I have not formed 
the 
> > executable. Sorry my knowledge in Fortran is a bit tight. Can anyone 
tell me 
> > what have I missed..Thank you..
> > 
> > P.S: My version is the XCRSYDEN 1.4.1
> Why don't you try the newest version? It's performance is slightly
> inproved.
> > 
> > Elie Moujaes
> > _______________________________________________
> > XCrySDen mailing list
> > XCrySDen at democritos.it
> > http://www.democritos.it/mailman/listinfo/xcrysden
> 
> -- 
> Sebastijan Peljhan
> Department of Physical and Organic Chemistry
> "Jozef Stefan" Institute
> Jamova 39
> 1000 Ljubljana
> Slovenia
> 
> tel.:+386 1 4773 523
> fax.:+386 1 4773 822
> email: sebastijan.peljhan at IJS.SI
> 
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden


--
Departamento de Fisica - UFMG/ICEx


From tone.kokalj at ijs.si  Mon Nov  8 20:19:30 2010
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Mon, 08 Nov 2010 20:19:30 +0100
Subject: [xcrysden] cannot execute Xcrysden
In-Reply-To: <20101108191222.M19523@proto.fisica.ufmg.br>
References: <20101029135501.M65355@proto.fisica.ufmg.br>
	<1288372908.2645.21.camel@surf>
	<20101108191222.M19523@proto.fisica.ufmg.br>
Message-ID: <1289243970.2791.74.camel@walk.ijs.si>

On Mon, 2010-11-08 at 16:16 -0300, Elie Albert Moujaes wrote:
> Thanks a lot for your help. Everything is right concerning the path name and 
> the directory and stuff..when I tried to run ./xcrysden from the Top 
> directory, it stopped and a message appeared:
> 
> ./xcrysden: line 129:/ Xcrysden-1.5.18-bin-shared/scripts/xcLib.sh : no such 
> file or directory. What has one wrong now?

This is a very strange message; it appears that XCRYSDEN_TOPDIR points
to: "/ Xcrysden-1.5.18-bin-shared/" (note the whitespace), which is
likely incorrect. (seems to me XCRYSDEN_TOPDIR is badly defined)

Please cd into your xcrysden directory and execute:

unset XCRYSDEN_TOPDIR
./xcrysden

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html


From emoujaes at fisica.ufmg.br  Mon Nov  8 20:59:41 2010
From: emoujaes at fisica.ufmg.br (Elie Albert Moujaes)
Date: Mon, 8 Nov 2010 16:59:41 -0300
Subject: [xcrysden] cannot execute Xcrysden
In-Reply-To: <1289243970.2791.74.camel@walk.ijs.si>
References: <20101029135501.M65355@proto.fisica.ufmg.br>
	<1288372908.2645.21.camel@surf>
	<20101108191222.M19523@proto.fisica.ufmg.br>
	<1289243970.2791.74.camel@walk.ijs.si>
Message-ID: <20101108195704.M38496@proto.fisica.ufmg.br>

Thanks for your help. i did unset XCRYSDEN_TOPDIR and executed ./xcrysedn. I 
got the same error except now it looks like:

./xcrysden: line 129:/ scripts/xcLib.sh : no such file or directory. Sorry 
for disturbing you with this.

Regards

Elie Moujaes

On Mon, 08 Nov 2010 20:19:30 +0100, Tone Kokalj wrote
> On Mon, 2010-11-08 at 16:16 -0300, Elie Albert Moujaes wrote:
> > Thanks a lot for your help. Everything is right concerning the path name 
and 
> > the directory and stuff..when I tried to run ./xcrysden from the Top 
> > directory, it stopped and a message appeared:
> > 
> > ./xcrysden: line 129:/ Xcrysden-1.5.18-bin-shared/scripts/xcLib.sh : no 
such 
> > file or directory. What has one wrong now?
> 
> This is a very strange message; it appears that XCRYSDEN_TOPDIR 
> points to: "/ Xcrysden-1.5.18-bin-shared/" (note the whitespace),
>  which is likely incorrect. (seems to me XCRYSDEN_TOPDIR is badly 
> defined)
> 
> Please cd into your xcrysden directory and execute:
> 
> unset XCRYSDEN_TOPDIR
> ./xcrysden
> 
> Regards, Tone
> 
> -- 
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
> 
> Please, if possible, avoid sending me Word or PowerPoint attachments.
> See:  http://www.gnu.org/philosophy/no-word-attachments.html
> 
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden


--
Departamento de Fisica - UFMG/ICEx


From lanhaiping at gmail.com  Tue Nov  9 02:31:00 2010
From: lanhaiping at gmail.com (lan haiping)
Date: Mon, 8 Nov 2010 20:31:00 -0500
Subject: [xcrysden] link is dead
In-Reply-To: <1289241445.2791.65.camel@walk.ijs.si>
References: <AANLkTi=oSOphci8fumbzoV4_ezwzx5FCQGDFMCY7o89S@mail.gmail.com>
	<4CD58D12.2090208@net-b.de>
	<AANLkTin7130dqRJeu5NhYtbE9w=SJTMR81GVB-CzRWMX@mail.gmail.com>
	<1289241445.2791.65.camel@walk.ijs.si>
Message-ID: <AANLkTi=LFLtU_o_CeZ3QAbAbnWSKG03U+KKLbyuRQm=y@mail.gmail.com>

Hi, Tone,
It seems  some links of binary packs are still dead. while , the src-pack is
ok

thanks,

best,
haiping

On Mon, Nov 8, 2010 at 1:37 PM, Tone Kokalj <tone.kokalj at ijs.si> wrote:

> On Sat, 2010-11-06 at 13:16 -0400, lan haiping wrote:
> > yeah,
> > it seems  the whole site is down after trying several other links
>
>
> Due to a server malfunction, the server was down during the weekend.
> It is back on from this morning.
>
> Regards, Tone
>
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
> Please, if possible, avoid sending me Word or PowerPoint attachments.
> See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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From emoujaes at fisica.ufmg.br  Tue Nov  9 20:50:27 2010
From: emoujaes at fisica.ufmg.br (Elie Albert Moujaes)
Date: Tue, 9 Nov 2010 16:50:27 -0300
Subject: [xcrysden] Problems of Xcrysden with pwscf files
Message-ID: <20101109195029.M62733@proto.fisica.ufmg.br>

Dear all,

after solving all the problems in initiating XCRYSDEN, i have got a small 
problem now in opening PWSCF files. The input and output files open but they 
ask for the dimensionality and I click OK, I get an error message:

/espresso-4.2/XCrySDen-1.4.1../scripts/pwo2xsf.sh :line 87:bc :command not 
found 

and underneath I get:

/espresso-4.2/XCrySDen-1.4.1../scripts/pwo2xsf.sh :line 88:test :-eq: unary 
operator expected

Can someone explain to me what is the problem please.

Thank you in advance

Regards

Elie Moujaes 


From ilukacevic at fizika.unios.hr  Wed Nov 10 10:14:09 2010
From: ilukacevic at fizika.unios.hr (Igor Lukacevic)
Date: Wed, 10 Nov 2010 10:14:09 +0100
Subject: [xcrysden] Visualizing phonon eigendisplacements
Message-ID: <4CDA6261.6030604@fizika.unios.hr>

Dear users,

I would like to visualize phonon eigendisplacements calculated with 
ABINIT. Is it possible to do that? I cannot find any previous post about 
this or anything in the user guide. If it is, what do I have to do?

I have finish the anaddb calculation and I have the output with 
eigendisplacements.

Thank you all for any suggestions and help.

Yours,

Igor Lukacevic

-- 
Igor Lukacevic
Department of Physics
University J. J. Strossmayer
Trg Ljudevita Gaja 6
31000 Osijek
Croatia

tel. +385 31232713
fax. +385 31232701

e-mail: ilukacevic at fizika.unios.hr
web:    www.fizika.unios.hr/~ilukacevic

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From rafael.sarmiento at umcc.cu  Thu Nov 11 19:06:06 2010
From: rafael.sarmiento at umcc.cu (Rafael Alejandro Sarmiento Perez)
Date: Thu, 11 Nov 2010 13:06:06 -0500
Subject: [xcrysden] XcrysDen  miscompilation
Message-ID: <web-896782@umcc.cu>

Hi
When I compiled XCrySDen it seems to run successfully but
when I run xcrysden it displays the following lines and
it show a splash picture of presentation and then it vanish

rafael at fisica1:~$ xcrysden

+----------------------------------------------------------------+
|****************************************************************|
|*								*|
|*  XCrySDen - (X-Window) CRYstalline Structures and DENsities  *|
|*		=         ===         =              ===        *|
|*--------------------------------------------------------------*|
|*								*|
|*    Anton Kokalj (Tone.Kokalj at ijs.si)                         *|
|*    Jozef Stefan Institute, Ljubljana, Slovenia               *|
|*								*|
|*    Copyright (c) 1996--2009 by Anton Kokalj                  *|
|*                                                              *|
|****************************************************************|
+----------------------------------------------------------------+

   Version: 1.5.21

   Please report bugs to: Tone.Kokalj at ijs.si


   TERMS OF USE:
   -------------
   XCRYSDEN is released under the GNU General Public License.

   Whenever graphics generated by XCRYSDEN are used in scientific
   publications, it shall be greatly appreciated to include an 
explicit
   reference. The preferred form is the following:

   [ref] A. Kokalj, Comp. Mater. Sci., Vol. 28, p. 155, 2003.
         Code available from http://www.xcrysden.org/.

XCRYSDEN_TOPDIR=/home/rafael/Desktop/xcrysden/XCrySDen-1.5.21-src-all_4
XCRYSDEN_SCRATCH=/home/rafael/xcrys_tmp

Running on platform : unix
    Operating system : Linux
Package ImageMagick's convert: /usr/bin/convert
Package ImageMagick's import: /usr/bin/import
Package Gifsicle: /usr/bin/gifsicle
Package Ppmtompeg: /usr/bin/ppmtompeg
Package Babel: /usr/bin/babel
Package Xwd: /usr/bin/xwd
Executing: 
/home/rafael/Desktop/xcrysden/XCrySDen-1.5.21-src-all_4/bin/ftnunit
rafael at fisica1:~$


then I follow some of your posts and I run xcrysden -T
and it shows

rafael at fisica1:~$ xcrysden -T

+----------------------------------------------------------------+
|****************************************************************|
|*								*|
|*  XCrySDen - (X-Window) CRYstalline Structures and DENsities  *|
|*		=         ===         =              ===        *|
|*--------------------------------------------------------------*|
|*								*|
|*    Anton Kokalj (Tone.Kokalj at ijs.si)                         *|
|*    Jozef Stefan Institute, Ljubljana, Slovenia               *|
|*								*|
|*    Copyright (c) 1996--2009 by Anton Kokalj                  *|
|*                                                              *|
|****************************************************************|
+----------------------------------------------------------------+

   Version: 1.5.21

   Please report bugs to: Tone.Kokalj at ijs.si


   TERMS OF USE:
   -------------
   XCRYSDEN is released under the GNU General Public License.

   Whenever graphics generated by XCRYSDEN are used in scientific
   publications, it shall be greatly appreciated to include an 
explicit
   reference. The preferred form is the following:

   [ref] A. Kokalj, Comp. Mater. Sci., Vol. 28, p. 155, 2003.
         Code available from http://www.xcrysden.org/.

XCRYSDEN_TOPDIR=/home/rafael/Desktop/xcrysden/XCrySDen-1.5.21-src-all_4
XCRYSDEN_SCRATCH=/home/rafael/xcrys_tmp

Running on platform : unix
    Operating system : Linux
centerWelcome .title ; level == 1
::tk_setPalette {{#d9d9d9}} ; level == 1
::tk::RecolorTree . new ; level == 2
::tk::RecolorTree .#BWidget c ; level == 3
::tk::RecolorTree .#BWidget.#label c ; level == 4
::tk::RecolorTree .#BWidget.#Class#DynamicHelp c ; level == 4
::tk::RecolorTree .#BWidget.#entry c ; level == 4
::tk::RecolorTree .#BWidget.#button c ; level == 4
::tk::RecolorTree .#BWidget.#scrollbar c ; level == 4
::tk::RecolorTree .#BWidget.#frame c ; level == 4
::tk::RecolorTree .#BWidget.#canvas c ; level == 4
::tk::RecolorTree .#BWidget.#listbox c ; level == 4
::tk::RecolorTree .#BWidget.#message c ; level == 4
::tk::RecolorTree .title c ; level == 3
::tk::RecolorTree .title.f c ; level == 4
::tk::RecolorTree .title.f.l c ; level == 5
::tk::RecolorTree .title.f.l2 c ; level == 5
::tk::RecolorTree .___tk_set_palette c ; level == 3
::tk::RecolorTree .___tk_set_palette.button c ; level == 4
::tk::RecolorTree .___tk_set_palette.canvas c ; level == 4
::tk::RecolorTree .___tk_set_palette.checkbutton c ; level == 4
::tk::RecolorTree .___tk_set_palette.entry c ; level == 4
::tk::RecolorTree .___tk_set_palette.frame c ; level == 4
::tk::RecolorTree .___tk_set_palette.label c ; level == 4
::tk::RecolorTree .___tk_set_palette.labelframe c ; level == 4
::tk::RecolorTree .___tk_set_palette.listbox c ; level == 4
::tk::RecolorTree .___tk_set_palette.menubutton c ; level == 4
::tk::RecolorTree .___tk_set_palette.menu c ; level == 4
::tk::RecolorTree .___tk_set_palette.message c ; level == 4
::tk::RecolorTree .___tk_set_palette.radiobutton c ; level == 4
::tk::RecolorTree .___tk_set_palette.scale c ; level == 4
::tk::RecolorTree .___tk_set_palette.scrollbar c ; level == 4
::tk::RecolorTree .___tk_set_palette.spinbox c ; level == 4
::tk::RecolorTree .___tk_set_palette.text c ; level == 4
GetWidgetConfig button -disabledforeground ; level == 1
GetWidgetConfig scale -foreground ; level == 1
GetWidgetConfig button -background ; level == 1
ProbeResolution ; level == 1
ModifyFont TkDefaultFont .test_widget {-size -12 -default 1} ; level 
== 2
ModifyFont TkDefaultFont .test_widget {-size -14 -default 1} ; level 
== 2
ModifyFont TkDefaultFont .test_widget {-size -10 -default 1} ; level 
== 2
ModifyFont TkDefaultFont .test_widget {-size -12 -default 1} ; level 
== 2
ModifyFont TkTextFont .test_widget {-size -12 -default 1} ; level == 2
ModifyFont TkTextFont .test_widget {-size -14 -default 1} ; level == 2
ModifyFont TkDefaultFont .test_widget {-size -12 -default 1} ; level 
== 2
ModifyFont TkDefaultFont .test_widget {-size -12 -default 1} ; level 
== 2
ModifyFont TkMenuFont .test_widget {-size -12 -default 1} ; level == 2
ModifyFont TkDefaultFont .test_widget {-size -12 -default 1} ; level 
== 2
ModifyFont TkDefaultFont .test_widget {-size -12 -default 1} ; level 
== 2
ModifyFont TkDefaultFont .test_widget {-size -12 -default 1} ; level 
== 2
ModifyFont TkDefaultFont .test_widget {-size -12 -default 1} ; level 
== 2
ModifyFont TkFixedFont .test_widget {-size -12 -default 1} ; level == 
2
xcDebug {Taking settings for 1024x768 screen-resolution !!!} {} ; 
level == 2
xcDebug ------------------- {} ; level == 2
xcDebug {Small  Font Size set to:   -14} {} ; level == 2
xcDebug {Normal Font Size set to:   -12} {} ; level == 2
SetImageSizes ; level == 1
check_package_awk ; level == 1
check_package_terminal ; level == 1
check_package_crystal ; level == 1
find_package_imagemagick ; level == 1
find_package convert xcMisc(ImageMagick.convert) query_imagemagick ; 
level == 2
check_package convert query_imagemagick ; level == 3
query_imagemagick /usr/bin/convert ; level == 4
Package ImageMagick's convert: /usr/bin/convert
find_package import xcMisc(ImageMagick.import) query_imagemagick ; 
level == 2
check_package import query_imagemagick ; level == 3
query_imagemagick /usr/bin/import ; level == 4
Package ImageMagick's import: /usr/bin/import
find_package_gifsicle ; level == 1
find_package gifsicle xcMisc(gifsicle) query_gifsicle ; level == 2
check_package gifsicle query_gifsicle ; level == 3
query_gifsicle /usr/bin/gifsicle ; level == 4
Package Gifsicle: /usr/bin/gifsicle
find_package_whirlgif ; level == 1
find_package whirlgif xcMisc(whirlgif) query_whirlgif ; level == 2
check_package whirlgif query_whirlgif ; level == 3
find_package_mencoder ; level == 1
find_package mencoder xcMisc(mencoder) query_mencoder ; level == 2
check_package mencoder query_mencoder ; level == 3
find_package_ppmtompeg ; level == 1
find_package ppmtompeg xcMisc(ppmtompeg) query_ppmtompeg ; level == 2
check_package ppmtompeg query_ppmtompeg ; level == 3
query_ppmtompeg /usr/bin/ppmtompeg ; level == 4
Package Ppmtompeg: /usr/bin/ppmtompeg
find_package_babel ; level == 1
find_package babel xcMisc(babel) query_babel ; level == 2
check_package babel query_babel ; level == 3
query_babel /usr/bin/babel ; level == 4
Package Babel: /usr/bin/babel
find_package_xwd ; level == 1
find_package xwd xcMisc(xwd) query_xwd ; level == 2
check_package xwd query_xwd ; level == 3
query_xwd /usr/bin/xwd ; level == 4
Package Xwd: /usr/bin/xwd
determine_movie_encoders ; level == 1
FtnName ; level == 1
xcCatchExecReturn 
/home/rafael/Desktop/xcrysden/XCrySDen-1.5.21-src-all_4/bin/ftnunit ; 
level == 2
destroyWelcome ; level == 3
xcDebug -stderr {{Executing: 
/home/rafael/Desktop/xcrysden/XCrySDen-1.5.21-src-all_4/bin/ftnunit}} 
; level == 3
Executing: 
/home/rafael/Desktop/xcrysden/XCrySDen-1.5.21-src-all_4/bin/ftnunit
GetGengM3Arg ANGS none ; level == 2
ModConst ; level == 2
rafael at fisica1:~$


well, I want to know what is happening

best regards
rafael

______________________________________________
Participe en Universidad 2010, del 8 al 12 de febrero de 2010
La Habana Cuba http://www.universidad2010.cu
______________________________________________

From mpayami at aeoi.org.ir  Fri Nov 12 04:14:56 2010
From: mpayami at aeoi.org.ir (Mahmoud Payami Shabestari)
Date: Fri, 12 Nov 2010 06:44:56 +0330
Subject: [xcrysden] XcrysDen failed to load
In-Reply-To: <web-896782@umcc.cu>
References: <web-896782@umcc.cu>
Message-ID: <WorldClient-F201011120644.AA44561117@aeoi.org.ir>

Dear Tone,

I have installed XCrysden on a pc with mandriva OS. Everything is ok, my
.bashrc is modified accordingly. However, when I try to launch, the small
xcrysden windows shows up itself but then dies off. The following message
is appeared on the screen:

Running on platform: unix
Executing: /home/mahmoud/XCrySDen-1.4.1bin-static/bin/ftnunit
/home/mahmoud/XCrySDen-1.4.1bin-static/xcrysden: line 163:  1274 Aborted 
               ${XCRYSDEN_TOPDIR}/bin/xcrys
${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- $XCRYSDEN_TOPDIR
$XCRYSDEN_SCRATCH $ARGS > /dev/null

I would be grateful if you please help me to fix it.
Best regards,
Mahmoud Payami,
Physics Group, AEOI, Tehran, Iran.


From lorenzo.paulatto at impmc.upmc.fr  Fri Nov 12 11:40:04 2010
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Fri, 12 Nov 2010 11:40:04 +0100
Subject: [xcrysden] XcrysDen failed to load
In-Reply-To: <WorldClient-F201011120644.AA44561117@aeoi.org.ir>
References: <web-896782@umcc.cu>
	<WorldClient-F201011120644.AA44561117@aeoi.org.ir>
Message-ID: <op.vl1zw2sf5jfbqb@paulax>

Dear Mahmoud,

> /home/mahmoud/XCrySDen-1.4.1bin-static/xcrysden: line 163:  1274 Aborted
>                ${XCRYSDEN_TOPDIR}/bin/xcrys

this may be related to a problem I found some time ago, check this link
for details on how to solve it:
<http://www.democritos.it/pipermail/xcrysden/2009-February/000564.html>

best regards


-- 
Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously (take note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

From sclauzer at sissa.it  Fri Nov 12 12:38:04 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Fri, 12 Nov 2010 12:38:04 +0100
Subject: [xcrysden] XcrysDen failed to load
In-Reply-To: <WorldClient-F201011120644.AA44561117@aeoi.org.ir>
References: <web-896782@umcc.cu>
	<WorldClient-F201011120644.AA44561117@aeoi.org.ir>
Message-ID: <4CDD271C.6050701@sissa.it>

On 11/12/2010 04:14 AM, Mahmoud Payami Shabestari wrote:
> Dear Tone,
>
> I have installed XCrysden on a pc with mandriva OS. Everything is ok, my
> .bashrc is modified accordingly. However, when I try to launch, the small
> xcrysden windows shows up itself but then dies off. The following message
> is appeared on the screen:
>
> Running on platform: unix
> Executing: /home/mahmoud/XCrySDen-1.4.1bin-static/bin/ftnunit
>    

Besides what Lorenzo said, I think the problem might be here as well. In 
the static version of xcrysden, the fntunit program is linked against an 
old f77 library which might not be present on your system. Try to run 
ftnunit alone and see what happens, or try "ldd 
${XCRYSDEN_TOPDIR}/bin/fntunit". If this is the case there are 2 
possible solutions: (i) add the library to your system, or (ii) 
recompile the source ftnunit.F using your system compiler and replace 
the executable.

HTH

GS
> /home/mahmoud/XCrySDen-1.4.1bin-static/xcrysden: line 163:  1274 Aborted
>                 ${XCRYSDEN_TOPDIR}/bin/xcrys
> ${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- $XCRYSDEN_TOPDIR
> $XCRYSDEN_SCRATCH $ARGS>  /dev/null
>
> I would be grateful if you please help me to fix it.
> Best regards,
> Mahmoud Payami,
> Physics Group, AEOI, Tehran, Iran.
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>    


-- 

Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne


From mpayami at aeoi.org.ir  Sun Nov 14 05:12:12 2010
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Sun, 14 Nov 2010 07:42:12 +0330
Subject: [xcrysden] XcrysDen failed to load
References: <web-896782@umcc.cu><WorldClient-F201011120644.AA44561117@aeoi.org.ir>
	<op.vl1zw2sf5jfbqb@paulax>
Message-ID: <F8113CAA5336454F9B818A8B2863999F@b>

Dears Lorenzo and Gabriele,

Thank you very much. It was fixed at the first step, following the Lorenzo 
suggestion, and no need to recompile the file fntunit.F.
Best regards,
mahmoud


----- Original Message ----- 
From: "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr>
To: "XCrySDen mailing list" <xcrysden at democritos.it>
Sent: Friday, November 12, 2010 2:10 PM
Subject: Re: [xcrysden] XcrysDen failed to load


> Dear Mahmoud,
>
>> /home/mahmoud/XCrySDen-1.4.1bin-static/xcrysden: line 163:  1274 Aborted
>>                ${XCRYSDEN_TOPDIR}/bin/xcrys
>
> this may be related to a problem I found some time ago, check this link
> for details on how to solve it:
> <http://www.democritos.it/pipermail/xcrysden/2009-February/000564.html>
>
> best regards
>
>
> -- 
> Lorenzo Paulatto
> post-doc @ IMPMC/UPMC - Universit? Paris 6
> phone: +33 (0)1 44 27 74 89
> www:   http://www-int.impmc.upmc.fr/~paulatto/
>
> previously (take note of the change!):
> phd student @ SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> www:   http://people.sissa.it/~paulatto/
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
> 



From sclauzer at sissa.it  Sun Nov 14 16:07:45 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Sun, 14 Nov 2010 16:07:45 +0100
Subject: [xcrysden] XcrysDen failed to load
In-Reply-To: <F8113CAA5336454F9B818A8B2863999F@b>
References: <web-896782@umcc.cu><WorldClient-F201011120644.AA44561117@aeoi.org.ir>
	<op.vl1zw2sf5jfbqb@paulax> <F8113CAA5336454F9B818A8B2863999F@b>
Message-ID: <083F935D-B44F-4DD0-BB74-FB35A243965D@sissa.it>

Happy for you! Mine was just a guess, driven by a similar problem I encountered last summer and... of course Lorenzo is the best ;)

Gabriele

Il giorno 14/nov/2010, alle ore 05.12, Mahmoud Payami ha scritto:

> Dears Lorenzo and Gabriele,
> 
> Thank you very much. It was fixed at the first step, following the Lorenzo 
> suggestion, and no need to recompile the file fntunit.F.
> Best regards,
> mahmoud
> 
> 
> ----- Original Message ----- 
> From: "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr>
> To: "XCrySDen mailing list" <xcrysden at democritos.it>
> Sent: Friday, November 12, 2010 2:10 PM
> Subject: Re: [xcrysden] XcrysDen failed to load
> 
> 
>> Dear Mahmoud,
>> 
>>> /home/mahmoud/XCrySDen-1.4.1bin-static/xcrysden: line 163:  1274 Aborted
>>>               ${XCRYSDEN_TOPDIR}/bin/xcrys
>> 
>> this may be related to a problem I found some time ago, check this link
>> for details on how to solve it:
>> <http://www.democritos.it/pipermail/xcrysden/2009-February/000564.html>
>> 
>> best regards
>> 
>> 
>> -- 
>> Lorenzo Paulatto
>> post-doc @ IMPMC/UPMC - Universit? Paris 6
>> phone: +33 (0)1 44 27 74 89
>> www:   http://www-int.impmc.upmc.fr/~paulatto/
>> 
>> previously (take note of the change!):
>> phd student @ SISSA  &  DEMOCRITOS (Trieste)
>> phone: +39 040 3787 511
>> www:   http://people.sissa.it/~paulatto/
>> _______________________________________________
>> XCrySDen mailing list
>> XCrySDen at democritos.it
>> http://www.democritos.it/mailman/listinfo/xcrysden
>> 
> 
> 
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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From tone.kokalj at ijs.si  Mon Nov 15 17:45:45 2010
From: tone.kokalj at ijs.si (tone)
Date: Mon, 15 Nov 2010 17:45:45 +0100
Subject: [xcrysden] cannot execute Xcrysden
In-Reply-To: <20101108195704.M38496@proto.fisica.ufmg.br>
References: <20101029135501.M65355@proto.fisica.ufmg.br>
	<1288372908.2645.21.camel@surf>
	<20101108191222.M19523@proto.fisica.ufmg.br>
	<1289243970.2791.74.camel@walk.ijs.si>
	<20101108195704.M38496@proto.fisica.ufmg.br>
Message-ID: <1289839545.5053.5.camel@catalyst.ijs.si>

On Mon, 2010-11-08 at 16:59 -0300, Elie Albert Moujaes wrote:
> Thanks for your help. i did unset XCRYSDEN_TOPDIR and executed ./xcrysedn. I 
> got the same error except now it looks like:
> 
> ./xcrysden: line 129:/ scripts/xcLib.sh : no such file or directory. Sorry 
> for disturbing you with this.

This is again a strange message, because the whitespace persists, 
i.e., " ... line 129:/ scripts/xcLib.sh ...", but it should be there.

Note that un-setting XCRYSDEN_TOPDIR is OK only for version >= 1.5.*

Which version you are using, and on what platform (linux)?

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html


From tone.kokalj at ijs.si  Mon Nov 15 17:51:17 2010
From: tone.kokalj at ijs.si (tone)
Date: Mon, 15 Nov 2010 17:51:17 +0100
Subject: [xcrysden] Problems of Xcrysden with pwscf files
In-Reply-To: <20101109195029.M62733@proto.fisica.ufmg.br>
References: <20101109195029.M62733@proto.fisica.ufmg.br>
Message-ID: <1289839877.5053.10.camel@catalyst.ijs.si>

On Tue, 2010-11-09 at 16:50 -0300, Elie Albert Moujaes wrote:
> Dear all,
> 
> after solving all the problems in initiating XCRYSDEN, i have got a small 
> problem now in opening PWSCF files. The input and output files open but they 
> ask for the dimensionality and I click OK, I get an error message:
> 
> /espresso-4.2/XCrySDen-1.4.1../scripts/pwo2xsf.sh :line 87:bc :command not 
> found 


Why don't you shift to newer 1.5.* version?

the "bc" is an arbitrary precision calculator, which is present
virtually in all unix flavors ...
Seems your system does not have it, so you should install it.

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html


From tone.kokalj at ijs.si  Mon Nov 15 17:55:07 2010
From: tone.kokalj at ijs.si (tone)
Date: Mon, 15 Nov 2010 17:55:07 +0100
Subject: [xcrysden] Visualizing phonon eigendisplacements
In-Reply-To: <4CDA6261.6030604@fizika.unios.hr>
References: <4CDA6261.6030604@fizika.unios.hr>
Message-ID: <1289840107.5053.14.camel@catalyst.ijs.si>

On Wed, 2010-11-10 at 10:14 +0100, Igor Lukacevic wrote:
> Dear users,
> 
> I would like to visualize phonon eigendisplacements calculated with
> ABINIT. Is it possible to do that?

You can visualize phonon displacement patterns by arrows (forces).
In doing that you pretend your "phonons" are forces and construct an
appropriate XSF file ( http://www.xcrysden.org/doc/XSF.html#__toc__5 ).
Then visualize them via Display->Foces menu.

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html


From tone.kokalj at ijs.si  Mon Nov 15 18:05:14 2010
From: tone.kokalj at ijs.si (tone)
Date: Mon, 15 Nov 2010 18:05:14 +0100
Subject: [xcrysden] XcrysDen  miscompilation
In-Reply-To: <web-896782@umcc.cu>
References: <web-896782@umcc.cu>
Message-ID: <1289840714.5053.23.camel@catalyst.ijs.si>

On Thu, 2010-11-11 at 13:06 -0500, Rafael Alejandro Sarmiento Perez
wrote:
> Hi
> When I compiled XCrySDen it seems to run successfully but
> when I run xcrysden it displays the following lines and
> it show a splash picture of presentation and then it vanish

This is a nasty one, and will be fixed in 1.6. I believe it is related
to this:
http://www.democritos.it/pipermail/xcrysden/2010-January/000732.html

In the meanwhile you may try to use this package instead, which should
work nevertheless.
http://www.xcrysden.org/download/xc-1.5.21-linux_x86_64-semishared.tar.gz

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html


From ilukacevic at fizika.unios.hr  Tue Nov 16 07:50:51 2010
From: ilukacevic at fizika.unios.hr (Igor Lukacevic)
Date: Tue, 16 Nov 2010 07:50:51 +0100
Subject: [xcrysden] Visualizing phonon eigendisplacements
In-Reply-To: <1289840107.5053.14.camel@catalyst.ijs.si>
References: <4CDA6261.6030604@fizika.unios.hr>
	<1289840107.5053.14.camel@catalyst.ijs.si>
Message-ID: <4CE229CB.2070709@fizika.unios.hr>

Dear Tone,

thanks for the answer. I'll try it right away.

Best regards,

Igor L.

tone wrote:
> On Wed, 2010-11-10 at 10:14 +0100, Igor Lukacevic wrote:
>   
>> Dear users,
>>
>> I would like to visualize phonon eigendisplacements calculated with
>> ABINIT. Is it possible to do that?
>>     
>
> You can visualize phonon displacement patterns by arrows (forces).
> In doing that you pretend your "phonons" are forces and construct an
> appropriate XSF file ( http://www.xcrysden.org/doc/XSF.html#__toc__5 ).
> Then visualize them via Display->Foces menu.
>
> Regards, Tone
>   

-- 
Igor Lukacevic
Department of Physics
University J. J. Strossmayer
Trg Ljudevita Gaja 6
31000 Osijek
Croatia

tel. +385 31232713
fax. +385 31232701

e-mail: ilukacevic at fizika.unios.hr
web:    www.fizika.unios.hr/~ilukacevic

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From ilukacevic at fizika.unios.hr  Tue Nov 16 09:22:15 2010
From: ilukacevic at fizika.unios.hr (Igor Lukacevic)
Date: Tue, 16 Nov 2010 09:22:15 +0100
Subject: [xcrysden] Visualizing phonon eigendisplacements
In-Reply-To: <1289840107.5053.14.camel@catalyst.ijs.si>
References: <4CDA6261.6030604@fizika.unios.hr>
	<1289840107.5053.14.camel@catalyst.ijs.si>
Message-ID: <4CE23F37.7000306@fizika.unios.hr>

It works really fine. Thanks again!

Cheers!

Igor





tone wrote:
> On Wed, 2010-11-10 at 10:14 +0100, Igor Lukacevic wrote:
>   
>> Dear users,
>>
>> I would like to visualize phonon eigendisplacements calculated with
>> ABINIT. Is it possible to do that?
>>     
>
> You can visualize phonon displacement patterns by arrows (forces).
> In doing that you pretend your "phonons" are forces and construct an
> appropriate XSF file ( http://www.xcrysden.org/doc/XSF.html#__toc__5 ).
> Then visualize them via Display->Foces menu.
>
> Regards, Tone
>   

-- 
Igor Lukacevic
Department of Physics
University J. J. Strossmayer
Trg Ljudevita Gaja 6
31000 Osijek
Croatia

tel. +385 31232713
fax. +385 31232701

e-mail: ilukacevic at fizika.unios.hr
web:    www.fizika.unios.hr/~ilukacevic

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From binshao1118 at gmail.com  Thu Nov 18 12:35:09 2010
From: binshao1118 at gmail.com (Bin Shao)
Date: Thu, 18 Nov 2010 19:35:09 +0800
Subject: [xcrysden] how to plot 3D fermi surface using XCrySDen
Message-ID: <AANLkTikkwwgm3qD_JHEnNs=30wt+4Zi+p4Hxh9C0rAfh@mail.gmail.com>

Dear all,

I intended to plot the fermi surface by using XCrySDen. First I searched the
wien2k maillist and found some suggestions

I save the data and start the following to prepare the data for Fermi
surface plotting with XCrySDen (k points have been prepared without

shift as
required by XCrySDen) ---

x lapw1 -p
x lapwso -p
x lapw2 -so -fermi -p

so I ran the above command in cluster and put the files produced in parallel
mode, such as case.klist and case.output*, into one sigle file and then
transfer them to my PC. But when the XCrySDen read the data, there came a
error saying

ERROR: while excuting
exec
~/XCrySDen/bin/wn_readbakgen bakgen.def.

So if I use the XCrySDen without calling the wien2k command, which kind of
data did the program need to plot fermi surface?

Thank you in advanced!

Best regards,



-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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From pblaha at theochem.tuwien.ac.at  Thu Nov 18 16:18:24 2010
From: pblaha at theochem.tuwien.ac.at (Peter Blaha)
Date: Thu, 18 Nov 2010 16:18:24 +0100
Subject: [xcrysden] [Wien] how to plot 3D fermi surface using XCrySDen
In-Reply-To: <AANLkTimPqL6tiUNpJkh0A-k050O_N+MbMWfVRQ8nJuaP@mail.gmail.com>
References: <AANLkTimPqL6tiUNpJkh0A-k050O_N+MbMWfVRQ8nJuaP@mail.gmail.com>
Message-ID: <4CE543C0.9030908@theochem.tuwien.ac.at>

Fermi surfaces with WIEN2k AND spin-orbit coupling are not supported by
standard xcrysden.

A quick test you could make is to
a) test it first without parallelization:
b) cp case.outputso case.output1
can it now plot the FS ?

If not, you need to download the source code and modify some scripts/programs to
allow this.

The relevant routines are probably    Tcl/fs/wnFS.tcl    and
                                       F/wn_readbands.f

In the tcl script you can see that it will always use case.output1(up/dn),
but not case.outputso  (creation of the def file).

Then it executes the fortran program    readbands
and I'm not sure if this can read the outputso file properly.
You may need to adjust it.

The error in wn_readbakgen is probaly a follow-up error (unless you do not have
case.outputkgen).


Am 18.11.2010 03:03, schrieb Bin Shao:
> Dear all,
>
> I intended to plot the fermi surface by using XCrySDen. First I searched the maillist and found some suggestions
>
> I save the data and start the following to prepare the data for Fermi
> surface plotting with XCrySDen (k points have been prepared without
>
>
> shift as
> required by XCrySDen) ---
>
> x lapw1 -p
> x lapwso -p
> x lapw2 -so -fermi -p
>
> so I ran the above command in cluster and put the files produced in parallel mode, such as case.klist and case.output*, into one sigle file and then transfer them to my PC. But
> when the XCrySDen read the data, there came a error saying
>
> ERROR: while excuting
> exec
> ~/XCrySDen/bin/wn_readbakgen bakgen.def.
>
> So if I use the XCrySDen without calling the wien2k command, which kind of data did the program need to plot fermi surface?
>
> Thank you in advanced!
>
> Best regards,
>
> --
> Bin Shao, Ph.D. Candidate
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------

From mpayami at aeoi.org.ir  Fri Nov 19 07:50:38 2010
From: mpayami at aeoi.org.ir (Mahmoud Payami Shabestari)
Date: Fri, 19 Nov 2010 10:20:38 +0330
Subject: [xcrysden] coordinates of asymmetric unit
Message-ID: <WorldClient-F201011191020.AA20381216@aeoi.org.ir>


Dear Xcrysden experts,

How can I save the coordinates of the translational asymmetric unit of a
given structure in xcrysden?
Any tips is highly appreciated.

Best regards,
Mahmoud Payami, 
AEOI, Tehran, Iran


From sebastijan.peljhan at ijs.si  Fri Nov 19 10:12:24 2010
From: sebastijan.peljhan at ijs.si (Sebastijan Peljhan)
Date: Fri, 19 Nov 2010 10:12:24 +0100
Subject: [xcrysden] coordinates of asymmetric unit
In-Reply-To: <WorldClient-F201011191020.AA20381216@aeoi.org.ir>
References: <WorldClient-F201011191020.AA20381216@aeoi.org.ir>
Message-ID: <1290157944.2573.13.camel@surf>



On Fri, 2010-11-19 at 10:20 +0330, Mahmoud Payami Shabestari wrote:
> Dear Xcrysden experts,
> 
> How can I save the coordinates of the translational asymmetric unit of a
> given structure in xcrysden?
> Any tips is highly appreciated.

One possible way to do that is:

File -> Save XSF Structure (Ctrl+S)

You can find your atomic coordinates (in Angstrom units) under a flag
"ATOMS" in newly saved xsf file. The new vectors of crystal cell need to
be calculated manually, unfortunately.

Cheers,

Sebastijan
> 
> Best regards,
> Mahmoud Payami, 
> AEOI, Tehran, Iran
> 
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden

-- 
Sebastijan Peljhan
Department of Physical and Organic Chemistry
"Jozef Stefan" Institute
Jamova 39
1000 Ljubljana
Slovenia

tel.:+386 1 4773 523
fax.:+386 1 4773 822
email: sebastijan.peljhan at IJS.SI


From mpayami at aeoi.org.ir  Fri Nov 19 13:36:06 2010
From: mpayami at aeoi.org.ir (Mahmoud Payami Shabestari)
Date: Fri, 19 Nov 2010 16:06:06 +0330
Subject: [xcrysden] coordinates of asymmetric unit
In-Reply-To: <1290157944.2573.13.camel@surf>
References: <WorldClient-F201011191020.AA20381216@aeoi.org.ir>
	<1290157944.2573.13.camel@surf>
Message-ID: <WorldClient-F201011191606.AA06061218@aeoi.org.ir>


Dear Sebastijan,

Thank you very much for your help.
In fact, those data under the flag "ATOMS" was what I needed.
Thank you again and cheers,
mahmoud

> 
> One possible way to do that is:
> 
> File -> Save XSF Structure (Ctrl+S)
> 
> You can find your atomic coordinates (in Angstrom units) under a flag
> "ATOMS" in newly saved xsf file. The new vectors of crystal cell need
> to
> be calculated manually, unfortunately.
> 
> Cheers,
> 
> Sebastijan
> > 
> > Best regards,
> > Mahmoud Payami, 
> > AEOI, Tehran, Iran
> > 
> > _______________________________________________
> > XCrySDen mailing list
> > XCrySDen at democritos.it
> > http://www.democritos.it/mailman/listinfo/xcrysden
> 
> -- 
> Sebastijan Peljhan
> Department of Physical and Organic Chemistry
> "Jozef Stefan" Institute
> Jamova 39
> 1000 Ljubljana
> Slovenia
> 
> tel.:+386 1 4773 523
> fax.:+386 1 4773 822
> email: sebastijan.peljhan at IJS.SI
> 
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden


From s.sheikholeslami10 at gmail.com  Sun Nov 21 13:47:50 2010
From: s.sheikholeslami10 at gmail.com (somayyeh sheikholeslami)
Date: Sun, 21 Nov 2010 16:17:50 +0330
Subject: [xcrysden] Fwd: visual xcrysden problem
In-Reply-To: <AANLkTikO5hFGKJWoBB5RP2S59sAr6DVmVC0piOiJWyL9@mail.gmail.com>
References: <AANLkTikO5hFGKJWoBB5RP2S59sAr6DVmVC0piOiJWyL9@mail.gmail.com>
Message-ID: <AANLkTinPUk_UZ1BKi3dy6hU9MpXKOPO_iBuZyVs6MMap@mail.gmail.com>

---------- Forwarded message ----------
From: somayyeh sheikholeslami <s.sheikholeslami10 at gmail.com>
Date: Sat, 20 Nov 2010 15:04:53 +0330
Subject: visual xcrysden problem
To: xcrysden at democritos.it

hi
I install xcrysden-1.5.17- bin-shared on ubuntu 9.10-32bit .but i can't see
its visualization.
I also install x11rec & ...
when I type xcrysden in terminal I will see:
+----------------------------------------------------------------+
|****************************************************************|
|*                                *|
|*  XCrySDen - (X-Window) CRYstalline Structures and DENsities  *|
|*        =         ===         =              ===        *|
|*--------------------------------------------------------------*|
|*                                *|
|*    Anton Kokalj (Tone.Kokalj at ijs.si)                         *|
|*    Jozef Stefan Institute, Ljubljana, Slovenia               *|
|*                                *|
|*    Copyright (c) 1996--2004 by Anton Kokalj                  *|
|*                                                              *|
|****************************************************************|
+----------------------------------------------------------------+

  Version: 1.5.17

  Please report bugs to: Tone.Kokalj at ijs.si


  TERMS OF USE:
  -------------
  XCRYSDEN is released under the GNU General Public License.

  Whenever graphics generated by XCRYSDEN are used in scientific
  publications, it shall be greatly appreciated to include an explicit
  reference. The preferred form is the following:

  [ref] A. Kokalj, Comp. Mater. Sci., Vol. 28, p. 155, 2003.
        Code available from http://www.xcrysden.org/.

XCRYSDEN_TOPDIR=/home/somy/SOURCE/XCrySDen-1.5.17-bin-shared
XCRYSDEN_SCRATCH=bashrc

Running on platform: unix
Executing: /home/somy/SOURCE/XCrySDen-1.5.17-bin-shared/bin/ftnunit

From sclauzer at sissa.it  Tue Nov 23 15:50:43 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Tue, 23 Nov 2010 15:50:43 +0100
Subject: [xcrysden] Problems reading PWscf output for CVS version
Message-ID: <4CEBD4C3.1070703@sissa.it>

Dear all,

     has anyone encountered problem in reading the atomic coordinates 
from relaxation runs with PWscf v. > 4.2 (i.e. latest CVS versions)?
Xcrysden seems to read only the initial atomic positions. I'm using 
xcrysden 1.5-21 and it works for PWscf outputs up to version 4.2.
I could not attach my output file because of the constraints imposed on 
the message size. Anyway you can run example03 in the espresso/examples 
directory and try to read any output in the results directory. For me it 
works only with v4.2

GS


-- 

Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne

-- 

Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne


From tone.kokalj at ijs.si  Tue Nov 23 16:54:28 2010
From: tone.kokalj at ijs.si (tone)
Date: Tue, 23 Nov 2010 16:54:28 +0100
Subject: [xcrysden] coordinates of asymmetric unit
In-Reply-To: <WorldClient-F201011191020.AA20381216@aeoi.org.ir>
References: <WorldClient-F201011191020.AA20381216@aeoi.org.ir>
Message-ID: <1290527668.3277.13.camel@catalyst.ijs.si>

On Fri, 2010-11-19 at 10:20 +0330, Mahmoud Payami Shabestari wrote:
> Dear Xcrysden experts,
> 
> How can I save the coordinates of the translational asymmetric unit of a
> given structure in xcrysden?
> Any tips is highly appreciated.

What do you mead precisely?

The "translational asymmetric unit" terms refers to the atoms within the
unit-cell, provided you display only a single unit-cell. So whatever
file you loaded the coordinates are stored therein.

However if you multiply the cells, and you would like the coordinates of
the displayed structure in "translational asymmetric unit" mode, which
can be used to construct the supercell, then follow the info that
Sebastijan provided a few days ago.

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html


From tone.kokalj at ijs.si  Tue Nov 23 16:57:07 2010
From: tone.kokalj at ijs.si (tone)
Date: Tue, 23 Nov 2010 16:57:07 +0100
Subject: [xcrysden] Problems reading PWscf output for CVS version
In-Reply-To: <4CEBD4C3.1070703@sissa.it>
References: <4CEBD4C3.1070703@sissa.it>
Message-ID: <1290527827.3277.15.camel@catalyst.ijs.si>

On Tue, 2010-11-23 at 15:50 +0100, Gabriele Sclauzero wrote:
> Dear all,
> 
>      has anyone encountered problem in reading the atomic coordinates 
> from relaxation runs with PWscf v. > 4.2 (i.e. latest CVS versions)?
> Xcrysden seems to read only the initial atomic positions. I'm using 
> xcrysden 1.5-21 and it works for PWscf outputs up to version 4.2.

It works for me. Moreover I didn't noticed that anything in the output
of pw.x has changed?

You could send the the output file on my personal email, so I may check
what is going on.

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html


From mpayami at aeoi.org.ir  Wed Nov 24 10:11:19 2010
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Wed, 24 Nov 2010 12:41:19 +0330
Subject: [xcrysden] coordinates of asymmetric unit
References: <WorldClient-F201011191020.AA20381216@aeoi.org.ir>
	<1290527668.3277.13.camel@catalyst.ijs.si>
Message-ID: <3EAF93DA74924AD0AFB3448C28C7BAF3@b>

Dear Tone,

Thank you very much for your reply.
I just had not read the content of the xsf file generated by XC, and 
Sebastijan suggested it.

Bests,
m.

>
> What do you mead precisely?
>
> The "translational asymmetric unit" terms refers to the atoms within the
> unit-cell, provided you display only a single unit-cell. So whatever
> file you loaded the coordinates are stored therein.
>
> However if you multiply the cells, and you would like the coordinates of
> the displayed structure in "translational asymmetric unit" mode, which
> can be used to construct the supercell, then follow the info that
> Sebastijan provided a few days ago.
>
> Regards, Tone
>
> -- 
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
> Please, if possible, avoid sending me Word or PowerPoint attachments.
> See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>
>