From muthu.physicsmath at gmail.com  Thu May  1 08:45:02 2014
From: muthu.physicsmath at gmail.com (Muthu V)
Date: Thu, 1 May 2014 12:15:02 +0530
Subject: [xcrysden] XCrySDen Digest, Vol 76, Issue 1
In-Reply-To: <mailman.1.1398922543.3952.xcrysden@democritos.it>
References: <mailman.1.1398922543.3952.xcrysden@democritos.it>
Message-ID: <CAPKCeTKg5uS05DQ=kr4+hxpu=De4RuNUQ2CdE1ircEXXQmnDFg@mail.gmail.com>

Hello Akemu Rita

i can not understand  what is your ultimate question. make clear on it. as
far as i know your method correct,. by this way i have created super-cells
for my systems in past. so make your question clear.

In Atom section all atomic coordinates are printed in crystal coordinates
not in fractional. you can convert it in easy manner.




*------------------------------------*
*Muthu.V  Madurai Kamaraj Universit**y*

*------------------------------------*


On Thu, May 1, 2014 at 11:05 AM, <xcrysden-request at democritos.it> wrote:

> Send XCrySDen mailing list submissions to
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>
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> or, via email, send a message with subject or body 'help' to
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>
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> than "Re: Contents of XCrySDen digest..."
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>
> Today's Topics:
>
>    1. Building a supercell (Omamuyovwi Akemu)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 30 Apr 2014 06:58:37 -0700 (PDT)
> From: Omamuyovwi Akemu <omamuyovwiakemu at yahoo.com>
> Subject: [xcrysden] Building a supercell
> To: "xcrysden at democritos.it" <xcrysden at democritos.it>
> Message-ID:
>         <1398866317.8680.YahooMailNeo at web121805.mail.ne1.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Xcrysden User,
>
> I have searched through the archives on how to use xcrysden to build a
> supercell.?
>
> From my search, It is possible based on some comments I got like:
>
>
> XCrySDen can build simple {N}x{M}x{K} type of supercells.
> To correctly extract the atoms within the supercell do the following:
>
> 1. generate the supercell via menu: Modify-->Number of units drawn
>
> 2. change unit of repetition to translational asymmetric unit via menu
> Display-->Unit of repetition ...-->Translation asymmetric unit
>
> 3, save the XSF file via: File-->Save XSF structure
>
> Then in the so generated file the atoms within the supercell are printed
> in the "ATOMS" section.
>
>
> However I have not been able to apply my findings to my work. I used
> cygwin as a platform for QE calculations and I have xcrysden installed.
> I will really appreciate any comment that will help me resolve this.
> Thank you all.
>
>
> Akemu Rita
> UNIBEN
> Nigeria.
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>
> ------------------------------
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>
>
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> ***************************************
>
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From pascal.boulet at univ-amu.fr  Sat May  3 14:41:27 2014
From: pascal.boulet at univ-amu.fr (Pascal BOULET)
Date: Sat, 3 May 2014 14:41:27 +0200 (CEST)
Subject: [xcrysden] Building a supercell
In-Reply-To: <mailman.1.1398922543.3952.xcrysden@democritos.it>
References: <mailman.1.1398922543.3952.xcrysden@democritos.it>
Message-ID: <689050988.1714.1399120887688.JavaMail.root@bureau-frontal3.univ-amu.fr>


Hello,

yes it works: following your suggestions I managed to create a 2x2x1 structure. Near the end of the XSF file there is the section "ATOMS" that contains the cartesian coordinates of the atoms.

Pascal


> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Wed, 30 Apr 2014 06:58:37 -0700 (PDT)
> From: Omamuyovwi Akemu <omamuyovwiakemu at yahoo.com>
> Subject: [xcrysden] Building a supercell
> To: "xcrysden at democritos.it" <xcrysden at democritos.it>
> Message-ID:
> 	<1398866317.8680.YahooMailNeo at web121805.mail.ne1.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> Dear Xcrysden User,
> 
> I have searched through the archives on how to use xcrysden to build a supercell.? 
> 
> From my search, It is possible based on some comments I got like:
> 
> 
> XCrySDen can build simple {N}x{M}x{K} type of supercells.
> To correctly extract the atoms within the supercell do the following:
> 
> 1. generate the supercell via menu: Modify-->Number of units drawn
> 
> 2. change unit of repetition to translational asymmetric unit via menu
> Display-->Unit of repetition ...-->Translation asymmetric unit
> 
> 3, save the XSF file via: File-->Save XSF structure
> 
> Then in the so generated file the atoms within the supercell are printed
> in the "ATOMS" section.
> 
> 
> However I have not been able to apply my findings to my work. I used cygwin as a platform for QE calculations and I have xcrysden installed.
> I will really appreciate any comment that will help me resolve this.
> Thank you all.
> 
> 
> Akemu Rita
> UNIBEN
> Nigeria.
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://www.democritos.it/pipermail/xcrysden/attachments/20140430/9b23f912/attachment.html 
> 
> ------------------------------
> 
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
> 
> 
> End of XCrySDen Digest, Vol 76, Issue 1
> ***************************************



>-----------------
Pascal Boulet
Aix-Marseille University 
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: pascal.boulet at univ-amu.fr
Tel. +33 413 55 18 10
Fax  +33 413 55 18 50

From flux_ray12 at 163.com  Mon May  5 07:38:27 2014
From: flux_ray12 at 163.com (GAO Zhe)
Date: Mon, 5 May 2014 13:38:27 +0800 (CST)
Subject: [xcrysden] Cannot start xcrysden under Windows system
In-Reply-To: <1398795040.6084.14.camel@catalyst.ijs.si>
References: <361bd585.8013.145a5f80aa8.Coremail.flux_ray12@163.com>
	<1398677574.25432.8.camel@catalyst.ijs.si>
	<4c7ac90d.14e7b.145a8b8af08.Coremail.flux_ray12@163.com>
	<1398795040.6084.14.camel@catalyst.ijs.si>
Message-ID: <3f6a268b.9d09.145cae3f311.Coremail.flux_ray12@163.com>

Dear Kokalj,

Thanks a lot for your reply.
I tested the new version of XCrySDen 1.5.53 on Windows 7 (32-bit) under environment of CYGWIN, it works. So the problem on Windows 8 (64-bit) may be caused owing to certain incompatible problem.
Best Regars,


At 2014-04-30 02:10:40,"Tone Kokalj" <tone.kokalj at ijs.si> wrote:
>On Mon, 2014-04-28 at 22:24 +0800, GAO Zhe wrote:
>> Hi, Kokalj,
>> 
>> Thanks a lot for your kindly reply.
>> I tried XCrySDen 1.5.53 with cygwin under Win8 64-bit.
>> Once the script of xcrysden was run, I can only obtain the information
>> shown below through terminate:
>
>I see. Unfortunately, I do not know what is the reason. There seems to
>be some incompatibility. I also have no suggestion of how to solve this
>issue, as I have almost zero experience with windows/cygwin.
>
>
>Regards,
>-- 
>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
>



--
GAO Zhe
Ceramic Metal Composite Lab,
Department of Materials Sci. & Eng.,
Seoul National University,
Daehak-dong, Gwanak-gu, Seoul, Public of Korea
 
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From izaakw89 at yahoo.com  Wed May 14 05:58:57 2014
From: izaakw89 at yahoo.com (izaakw89 at yahoo.com)
Date: Tue, 13 May 2014 20:58:57 -0700 (PDT)
Subject: [xcrysden] Fw: [8]
Message-ID: <851173.54996.bm@smtp113.mail.bf1.yahoo.com>



Hello!

http://abckonflikt.dk/_friends.here?bokefjmubeca


---------------
Sent: Tue, 13 May 2014 20:58:59


From c00jsh00 at nchc.narl.org.tw  Sun May 18 15:45:42 2014
From: c00jsh00 at nchc.narl.org.tw (c00jsh00 at nchc.narl.org.tw)
Date: Sun, 18 May 2014 21:45:42 +0800 (CST)
Subject: [xcrysden] Xcrysden on 64bit Windows 8.1
Message-ID: <1400420742.22651.c00jsh00@nchc.narl.org.tw>

Hi,

On my 64 bit Windows 8.1 PC, I used setup-x86_64.exe to install 64 bit Cygwin/CygwinX,
I found that the latest version of Xcrysden binary for Windows is not working, the 
program graphic interface cannot be initiated. It seems that the binary was built for 
32-bit windows and 32-bit Cygwin.  It is desirable to have a 64-bit Windows version 
for 64-bit Cygwin/CygwinX.

I also tried to build the xcrysden from source under 64-bit Cygwin, I have not been
successful yet.  Any suggestion will be appreciated.

Regards

Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC

From tone.kokalj at ijs.si  Tue May 20 18:20:09 2014
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Tue, 20 May 2014 18:20:09 +0200
Subject: [xcrysden] Xcrysden on 64bit Windows 8.1
In-Reply-To: <1400420742.22651.c00jsh00@nchc.narl.org.tw>
References: <1400420742.22651.c00jsh00@nchc.narl.org.tw>
Message-ID: <1400602809.25912.40.camel@catalyst.ijs.si>

On Sun, 2014-05-18 at 21:45 +0800, c00jsh00 at nchc.narl.org.tw wrote:
> Hi,
> 
> On my 64 bit Windows 8.1 PC, I used setup-x86_64.exe to install 64 bit Cygwin/CygwinX,
> I found that the latest version of Xcrysden binary for Windows is not working, the 
> program graphic interface cannot be initiated. It seems that the binary was built for 
> 32-bit windows and 32-bit Cygwin.  It is desirable to have a 64-bit Windows version 
> for 64-bit Cygwin/CygwinX.
> 
> I also tried to build the xcrysden from source under 64-bit Cygwin, I have not been
> successful yet.  Any suggestion will be appreciated.

What was the problem?

Regards,
-- 
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 lamsalc_169 at yahoo.co.uk  Wed May 21 00:22:07 2014
From: lamsalc_169 at yahoo.co.uk (Chiranjivi Lamsal)
Date: Tue, 20 May 2014 23:22:07 +0100 (BST)
Subject: [xcrysden] How to use xxx2xsf file
Message-ID: <1400624527.62566.YahooMailNeo@web173205.mail.ir2.yahoo.com>

Dear all:

I used ab2xsf to read abinit input file in the following format:
ab2xsf < file.in > trialabinittoXCrys.xsf; 
where file.in is abinit input file.

But trialabinittoXCrys.xsf is empty. Any suggestions? Thank you for your input.

PS: ab2xsf can be found at: http://forum.abinit.org/viewtopic.php?f=20&t=554

?
Sincerely,
Chiranjivi Lamsal
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From c00jsh00 at nchc.narl.org.tw  Wed May 21 02:25:26 2014
From: c00jsh00 at nchc.narl.org.tw (c00jsh00 at nchc.narl.org.tw)
Date: Wed, 21 May 2014 08:25:26 +0800 (CST)
Subject: [xcrysden] Xcrysden on 64bit Windows 8.1
In-Reply-To: <1400602809.25912.40.camel@catalyst.ijs.si>
References: <1400420742.22651.c00jsh00@nchc.narl.org.tw>
	<1400602809.25912.40.camel@catalyst.ijs.si>
Message-ID: <1400631926.27636.c00jsh00@nchc.narl.org.tw>

Dear Dr. Kokalj,

Recently CYGWIN provides 32-bit and 64-bit versions for installation.

On 64-bit Windows 8.1, one can choose to install either one or both version 
of Cygwin. 

Xcrysden works fine under 32-bit Cygwin/CygwinX, but the program does 
not open the graphic user interface under 64-bit Cygwin/CygwinX.

The benefit of 64-bit Cygwin/CygwinX allows programs to use memory larger 
than 4GB, so it is desirable to have a 64-bit version of Xcrysden. 

Thanks for your help.

Regards

Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC

 


-----Original message-----
From:Tone Kokalj <tone.kokalj at ijs.si>
To:xcrysden at democritos.it
Date:Wed, 21 May 2014 00:20:09
Subject:Re: [xcrysden] Xcrysden on 64bit Windows 8.1

On Sun, 2014-05-18 at 21:45 +0800, c00jsh00 at nchc.narl.org.tw wrote:
> Hi,
> 
> On my 64 bit Windows 8.1 PC, I used setup-x86_64.exe to install 64 bit Cygwin/CygwinX,
> I found that the latest version of Xcrysden binary for Windows is not working, the 
> program graphic interface cannot be initiated. It seems that the binary was built for 
> 32-bit windows and 32-bit Cygwin.  It is desirable to have a 64-bit Windows version 
> for 64-bit Cygwin/CygwinX.
> 
> I also tried to build the xcrysden from source under 64-bit Cygwin, I have not been
> successful yet.  Any suggestion will be appreciated.

What was the problem?

Regards,
-- 
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

From tone.kokalj at ijs.si  Wed May 21 12:54:36 2014
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Wed, 21 May 2014 12:54:36 +0200
Subject: [xcrysden] How to use xxx2xsf file
In-Reply-To: <1400624527.62566.YahooMailNeo@web173205.mail.ir2.yahoo.com>
References: <1400624527.62566.YahooMailNeo@web173205.mail.ir2.yahoo.com>
Message-ID: <1400669676.26375.38.camel@catalyst.ijs.si>

On Tue, 2014-05-20 at 23:22 +0100, Chiranjivi Lamsal wrote:
> Dear all:
> 
> I used ab2xsf to read abinit input file in the following format:
> ab2xsf < file.in > trialabinittoXCrys.xsf; 
> where file.in is abinit input file.
> 
> But trialabinittoXCrys.xsf is empty. Any suggestions? 


From tone.kokalj at ijs.si  Wed May 21 13:03:59 2014
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Wed, 21 May 2014 13:03:59 +0200
Subject: [xcrysden] Xcrysden on 64bit Windows 8.1
In-Reply-To: <1400631926.27636.c00jsh00@nchc.narl.org.tw>
References: <1400420742.22651.c00jsh00@nchc.narl.org.tw>
	<1400602809.25912.40.camel@catalyst.ijs.si>
	<1400631926.27636.c00jsh00@nchc.narl.org.tw>
Message-ID: <1400670239.26375.46.camel@catalyst.ijs.si>

On Wed, 2014-05-21 at 08:25 +0800, c00jsh00 at nchc.narl.org.tw wrote:
> Dear Dr. Kokalj,
> 
> Recently CYGWIN provides 32-bit and 64-bit versions for installation.
> 
> On 64-bit Windows 8.1, one can choose to install either one or both version 
> of Cygwin. 
> 
> Xcrysden works fine under 32-bit Cygwin/CygwinX, but the program does 
> not open the graphic user interface under 64-bit Cygwin/CygwinX.
> 
> The benefit of 64-bit Cygwin/CygwinX allows programs to use memory larger 
> than 4GB, so it is desirable to have a 64-bit version of Xcrysden. 


I see. Would you be so kind to try to compile and provide a 64-bit
Cygwin version of xcrysden and I will put it on the xcrysden's download
page. (note that I have no computers running Windows, hence also no
Windows-8) 

Regards,
-- 
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 c00jsh00 at nchc.narl.org.tw  Wed May 21 14:12:11 2014
From: c00jsh00 at nchc.narl.org.tw (c00jsh00 at nchc.narl.org.tw)
Date: Wed, 21 May 2014 20:12:11 +0800 (CST)
Subject: [xcrysden] Xcrysden on 64bit Windows 8.1
In-Reply-To: <1400670239.26375.46.camel@catalyst.ijs.si>
References: <1400420742.22651.c00jsh00@nchc.narl.org.tw>
	<1400602809.25912.40.camel@catalyst.ijs.si>
	<1400631926.27636.c00jsh00@nchc.narl.org.tw>
	<1400670239.26375.46.camel@catalyst.ijs.si>
Message-ID: <1400674330.30882.c00jsh00@nchc.narl.org.tw>

Dear Dr. Kokalj,

Yes, I have tried to build Xcrysden from the source under 64 bit Cygwin,
but I have not been successful. There are many compatibility problems
in various libraries.  I hope some more capable Xcrysden users can do
this for the community.

Regards

Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC 



-----Original message-----
From:Tone Kokalj <tone.kokalj at ijs.si>
To:xcrysden at democritos.it
Date:Wed, 21 May 2014 19:03:59
Subject:Re: [xcrysden] Xcrysden on 64bit Windows 8.1

On Wed, 2014-05-21 at 08:25 +0800, c00jsh00 at nchc.narl.org.tw wrote:
> Dear Dr. Kokalj,
> 
> Recently CYGWIN provides 32-bit and 64-bit versions for installation.
> 
> On 64-bit Windows 8.1, one can choose to install either one or both version 
> of Cygwin. 
> 
> Xcrysden works fine under 32-bit Cygwin/CygwinX, but the program does 
> not open the graphic user interface under 64-bit Cygwin/CygwinX.
> 
> The benefit of 64-bit Cygwin/CygwinX allows programs to use memory larger 
> than 4GB, so it is desirable to have a 64-bit version of Xcrysden. 


I see. Would you be so kind to try to compile and provide a 64-bit
Cygwin version of xcrysden and I will put it on the xcrysden's download
page. (note that I have no computers running Windows, hence also no
Windows-8) 

Regards,
-- 
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

From lamsalc_169 at yahoo.co.uk  Wed May 21 14:17:23 2014
From: lamsalc_169 at yahoo.co.uk (lamsalc_169 at yahoo.co.uk)
Date: Wed, 21 May 2014 08:17:23 -0400
Subject: [xcrysden] How to use xxx2xsf file
In-Reply-To: <1400669676.26375.38.camel@catalyst.ijs.si>
References: <1400624527.62566.YahooMailNeo@web173205.mail.ir2.yahoo.com>
	<1400669676.26375.38.camel@catalyst.ijs.si>
Message-ID: <EAF9463D-5FE7-403E-B88C-622247AA50CF@yahoo.co.uk>

Dear Anton:
       Abinit community says this is XcrysDens issue! ab2xsf < file.in > trialabinittoXCrys.xsf is how we execute, right?

Chiranjivi Lamsal 




On May 21, 2014, at 6:54 AM, Tone Kokalj <tone.kokalj at ijs.si> wrote:

> On Tue, 2014-05-20 at 23:22 +0100, Chiranjivi Lamsal wrote:
>> Dear all:
>> 
>> I used ab2xsf to read abinit input file in the following format:
>> ab2xsf < file.in > trialabinittoXCrys.xsf; 
>> where file.in is abinit input file.
>> 
>> But trialabinittoXCrys.xsf is empty. Any suggestions?
> 
> From your provided link, I would suppose that ab2xsf comes from abinit
> community. This seems more like an abinit than xcrysden issue, hence I
> guess it is more likely that you will get some useful hint from the
> abinit mailing list.
> 
> Regards,
> -- 
> 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

From tone.kokalj at ijs.si  Wed May 21 17:28:44 2014
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Wed, 21 May 2014 17:28:44 +0200
Subject: [xcrysden] How to use xxx2xsf file
In-Reply-To: <EAF9463D-5FE7-403E-B88C-622247AA50CF@yahoo.co.uk>
References: <1400624527.62566.YahooMailNeo@web173205.mail.ir2.yahoo.com>
	<1400669676.26375.38.camel@catalyst.ijs.si>
	<EAF9463D-5FE7-403E-B88C-622247AA50CF@yahoo.co.uk>
Message-ID: <1400686124.26375.62.camel@catalyst.ijs.si>

On Wed, 2014-05-21 at 08:17 -0400, lamsalc_169 at yahoo.co.uk wrote:
> Dear Anton:
>        Abinit community says this is XcrysDens issue! 

Which can hardly be the case, because ab2xsf is (so far) not a part of
xcrysden. According to my understanding of posts provided in your link,
the script comes with abinit ...

> ab2xsf < file.in > trialabinittoXCrys.xsf is how we execute, right?

You see, that's the point: I don't know, because I never saw the source
code of ab2xsf. Look into the script and try to figure it out.

Does somebody else on the mailing list know how to use it?

Regards,
-- 
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 lamsalc_169 at yahoo.co.uk  Wed May 21 18:29:47 2014
From: lamsalc_169 at yahoo.co.uk (Chiranjivi Lamsal)
Date: Wed, 21 May 2014 17:29:47 +0100 (BST)
Subject: [xcrysden] How to use xxx2xsf file
In-Reply-To: <1400686124.26375.62.camel@catalyst.ijs.si>
References: <1400624527.62566.YahooMailNeo@web173205.mail.ir2.yahoo.com>	
	<1400669676.26375.38.camel@catalyst.ijs.si>	
	<EAF9463D-5FE7-403E-B88C-622247AA50CF@yahoo.co.uk>
	<1400686124.26375.62.camel@catalyst.ijs.si>
Message-ID: <1400689787.24983.YahooMailNeo@web173202.mail.ir2.yahoo.com>

Dear all:
????? I have, herewith, attached the source code ab2xsf. Thank you!


?
Sincerely,
Chiranjivi Lamsal
On Wednesday, 21 May 2014, 11:28, Tone Kokalj <tone.kokalj at ijs.si> wrote:
 


On Wed, 2014-05-21 at 08:17 -0400, lamsalc_169 at yahoo.co.uk wrote:
> Dear Anton:
>? ? ? ? Abinit community says this is XcrysDens issue! 

Which can hardly be the case, because ab2xsf is (so far) not a part of
xcrysden. According to my understanding of posts provided in your link,
the script comes with abinit ...

> ab2xsf < file.in > trialabinittoXCrys.xsf is how we execute, right?

You see, that's the point: I don't know, because I never saw the source
code of ab2xsf. Look into the script and try to figure it out.

Does somebody else on the mailing list know how to use it?


Regards,
-- 
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
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From tone.kokalj at ijs.si  Thu May 22 12:12:46 2014
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Thu, 22 May 2014 12:12:46 +0200
Subject: [xcrysden] How to use xxx2xsf file
In-Reply-To: <1400689787.24983.YahooMailNeo@web173202.mail.ir2.yahoo.com>
References: <1400624527.62566.YahooMailNeo@web173205.mail.ir2.yahoo.com>
	<1400669676.26375.38.camel@catalyst.ijs.si>
	<EAF9463D-5FE7-403E-B88C-622247AA50CF@yahoo.co.uk>
	<1400686124.26375.62.camel@catalyst.ijs.si>
	<1400689787.24983.YahooMailNeo@web173202.mail.ir2.yahoo.com>
Message-ID: <1400753566.5289.5.camel@catalyst.ijs.si>

On Wed, 2014-05-21 at 17:29 +0100, Chiranjivi Lamsal wrote:
> Dear all:
>       I have, herewith, attached the source code ab2xsf. Thank you!