From mbilal056 at gmail.com  Mon Jan 18 18:50:33 2021
From: mbilal056 at gmail.com (Muhammad Bilal)
Date: Mon, 18 Jan 2021 22:50:33 +0500
Subject: [xcrysden] interfacing problem with wien2k
Message-ID: <CAK-KpP4pWziPc7yBPK6kJOmmuxTe_X-KZEFzgA3CD7beErQaYA@mail.gmail.com>

hi,
i have problem in interfacing wien2k and xcrysden. i am new in this field.
please suggest me complete commands so that i can run xcrysden in wien2k.
thanks
Muhammad Bilal
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From gsabo at crimson.ua.edu  Tue Jan 19 04:11:08 2021
From: gsabo at crimson.ua.edu (Gavin Abo)
Date: Mon, 18 Jan 2021 20:11:08 -0700
Subject: [xcrysden] interfacing problem with wien2k
In-Reply-To: <CAK-KpP4pWziPc7yBPK6kJOmmuxTe_X-KZEFzgA3CD7beErQaYA@mail.gmail.com>
References: <CAK-KpP4pWziPc7yBPK6kJOmmuxTe_X-KZEFzgA3CD7beErQaYA@mail.gmail.com>
Message-ID: <47cf5fe6-7e85-aee2-6dd8-5cbc0086aabd@crimson.ua.edu>

For past install examples, look for them in the XCrySDen Archives at:

http://www.democritos.it/pipermail/xcrysden/

One of the examples in the XCrySDen Archives is at:

http://www.democritos.it/pipermail/xcrysden/2015-July/001725.html

For other past install examples, look for them in the WIEN2k Archives at:

https://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/maillist.html

One of the examples in the WIEN2k Archives is at:

https://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/msg18555.html

There are other examples in the above Archives but you have to search 
for them.

You might also search for videos on the Internet such as on YouTube.? 
For example, see the videos at the following two links:

https://www.youtube.com/watch?v=1IGFNJLWXgo
https://www.youtube.com/watch?v=U4T3keixI0M

On 1/18/2021 10:50 AM, Muhammad Bilal wrote:
> hi,
> i have problem in interfacing wien2k and xcrysden. i am new in this 
> field. please suggest me complete commands so that i can run xcrysden 
> in wien2k. thanks
> Muhammad Bilal

From manuel.izquierdo at xfel.eu  Fri Jan 22 16:13:39 2021
From: manuel.izquierdo at xfel.eu (Izquierdo, Manuel)
Date: Fri, 22 Jan 2021 16:13:39 +0100 (CET)
Subject: [xcrysden] recurrent problems launching xcrysden
Message-ID: <002501d6f0d1$27b988b0$772c9a10$@xfel.eu>

Hello there,

I have a recurrent problem using xcrysden using Cygwin64 on windows 10.
The problem is that the system does not finds the Togl2.0 libraries.

I found out that this could be solved by including in the bashrc the line:
export PATH=$PATH:/lib/Togl2.0

so that the program knows where to look for the library.
While this worked for a few sessions it has appeared again after some time 
even when I did not change anything myself. I am not sure the what windows 
10 did.
Still when I look into the data I see the files and libraries are at the 
location specified.

Can anybody help me with this?

Regards

Manuel

>-----Original Message-----
>From: xcrysden-bounces at democritos.it <xcrysden-bounces at democritos.it> On
>Behalf Of Gavin Abo
>Sent: Tuesday, January 19, 2021 4:11 AM
>To: xcrysden at democritos.it
>Subject: Re: [xcrysden] interfacing problem with wien2k
>
>For past install examples, look for them in the XCrySDen Archives at:
>
>http://www.democritos.it/pipermail/xcrysden/
>
>One of the examples in the XCrySDen Archives is at:
>
>http://www.democritos.it/pipermail/xcrysden/2015-July/001725.html
>
>For other past install examples, look for them in the WIEN2k Archives at:
>
>https://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/maillist.html
>
>One of the examples in the WIEN2k Archives is at:
>
>https://www.mail-
>archive.com/wien at zeus.theochem.tuwien.ac.at/msg18555.html
>
>There are other examples in the above Archives but you have to search
>for them.
>
>You might also search for videos on the Internet such as on YouTube.
>For example, see the videos at the following two links:
>
>https://www.youtube.com/watch?v=1IGFNJLWXgo
>https://www.youtube.com/watch?v=U4T3keixI0M
>
>On 1/18/2021 10:50 AM, Muhammad Bilal wrote:
>> hi,
>> i have problem in interfacing wien2k and xcrysden. i am new in this
>> field. please suggest me complete commands so that i can run xcrysden
>> in wien2k. thanks
>> Muhammad Bilal
>_______________________________________________
>XCrySDen mailing list
>XCrySDen at democritos.it
>http://www.democritos.it/mailman/listinfo/xcrysden

From Feiran_Chen at student.uml.edu  Tue Jan 26 06:01:48 2021
From: Feiran_Chen at student.uml.edu (Chen, Feiran)
Date: Tue, 26 Jan 2021 05:01:48 +0000
Subject: [xcrysden] XcrySDen error
Message-ID: <SN6PR02MB56625FF41B2470CBAED6B15EDBBC9@SN6PR02MB5662.namprd02.prod.outlook.com>

Hi,

I have already installed the XcrySDen Windows cygwin64 followed by instruction. And I can open XcrySDen successfully. I also can open a input file well. But when I tried to open a output file, the error came out. The error list below:
/xcrysden-1.6.2-bin-shared/scripts/pwo2xsf.sh: line 95: bc: command not found

And In the file of pwo2xsf.sh. I found the error line is shown below:
result=`echo "$version < 1.3"|bc -l`

So can you help me solve this problem? Thank you!

Best wishes
Elvin Chen
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From pascal.boulet at univ-amu.fr  Tue Jan 26 11:51:48 2021
From: pascal.boulet at univ-amu.fr (pboulet)
Date: Tue, 26 Jan 2021 11:51:48 +0100
Subject: [xcrysden] XCrySDen Digest, Vol 138, Issue 3
In-Reply-To: <mailman.1.1611642929.12103.xcrysden@democritos.it>
References: <mailman.1.1611642929.12103.xcrysden@democritos.it>
Message-ID: <74CC73E9-E0CB-47CA-BD62-0768AA38AA10@univ-amu.fr>

Hello,

bc is the basic calculator provided by linux. It could be that it is not installed in your cygwin bundle. Check this and install it if it is not.

HTH,

Pascal Boulet
?
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>









> Le 26 janv. 2021 ? 07:35, <xcrysden-request at democritos.it> <xcrysden-request at democritos.it> a ?crit :
> 
> Send XCrySDen mailing list submissions to
> 	xcrysden at democritos.it
> 
> To subscribe or unsubscribe via the World Wide Web, visit
> 	http://www.democritos.it/mailman/listinfo/xcrysden
> or, via email, send a message with subject or body 'help' to
> 	xcrysden-request at democritos.it
> 
> You can reach the person managing the list at
> 	xcrysden-owner at democritos.it
> 
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of XCrySDen digest..."
> 
> 
> Today's Topics:
> 
>   1. XcrySDen error (Chen, Feiran)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Tue, 26 Jan 2021 05:01:48 +0000
> From: "Chen, Feiran" <Feiran_Chen at student.uml.edu>
> Subject: [xcrysden] XcrySDen error
> To: "xcrysden at democritos.it" <xcrysden at democritos.it>
> Message-ID:
> 	<SN6PR02MB56625FF41B2470CBAED6B15EDBBC9 at SN6PR02MB5662.namprd02.prod.outlook.com>
> 	
> Content-Type: text/plain; charset="gb2312"
> 
> Hi,
> 
> I have already installed the XcrySDen Windows cygwin64 followed by instruction. And I can open XcrySDen successfully. I also can open a input file well. But when I tried to open a output file, the error came out. The error list below:
> /xcrysden-1.6.2-bin-shared/scripts/pwo2xsf.sh: line 95: bc: command not found
> 
> And In the file of pwo2xsf.sh. I found the error line is shown below:
> result=`echo "$version < 1.3"|bc -l`
> 
> So can you help me solve this problem? Thank you!
> 
> Best wishes
> Elvin Chen
> -------------- next part --------------
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> 
> ------------------------------
> 
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
> 
> 
> End of XCrySDen Digest, Vol 138, Issue 3
> ****************************************

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From Feiran_Chen at student.uml.edu  Tue Jan 26 21:46:10 2021
From: Feiran_Chen at student.uml.edu (Chen, Feiran)
Date: Tue, 26 Jan 2021 20:46:10 +0000
Subject: [xcrysden] =?gb2312?b?ILvYuLQ6ICBYQ3J5U0RlbiBEaWdlc3QsIFZvbCAx?=
 =?gb2312?b?MzgsIElzc3VlIDM=?=
In-Reply-To: <74CC73E9-E0CB-47CA-BD62-0768AA38AA10@univ-amu.fr>
References: <mailman.1.1611642929.12103.xcrysden@democritos.it>,
	<74CC73E9-E0CB-47CA-BD62-0768AA38AA10@univ-amu.fr>
Message-ID: <SN6PR02MB56626DF76B3208C749F44160DBBC9@SN6PR02MB5662.namprd02.prod.outlook.com>

Hi Professor Boulet,

Thank you for your help. I have installed it. The problem is still the same thing. Do you have an other idea to solve it?

Best

Feiran
________________________________
???: xcrysden-bounces at democritos.it <xcrysden-bounces at democritos.it> ?? pboulet <pascal.boulet at univ-amu.fr>
????: 2021?1?26? 5:51
???: xcrysden at democritos.it <xcrysden at democritos.it>
??: Re: [xcrysden] XCrySDen Digest, Vol 138, Issue 3

Hello,

bc is the basic calculator provided by linux. It could be that it is not installed in your cygwin bundle. Check this and install it if it is not.

HTH,

Pascal Boulet
?
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr<mailto:pascal.boulet at univ-amu.fr>









Le 26 janv. 2021 ? 07:35, <xcrysden-request at democritos.it<mailto:xcrysden-request at democritos.it>> <xcrysden-request at democritos.it<mailto:xcrysden-request at democritos.it>> a ?crit :

Send XCrySDen mailing list submissions to
xcrysden at democritos.it<mailto:xcrysden at democritos.it>

To subscribe or unsubscribe via the World Wide Web, visit
http://www.democritos.it/mailman/listinfo/xcrysden
or, via email, send a message with subject or body 'help' to
xcrysden-request at democritos.it

You can reach the person managing the list at
xcrysden-owner at democritos.it

When replying, please edit your Subject line so it is more specific
than "Re: Contents of XCrySDen digest..."


Today's Topics:

  1. XcrySDen error (Chen, Feiran)


----------------------------------------------------------------------

Message: 1
Date: Tue, 26 Jan 2021 05:01:48 +0000
From: "Chen, Feiran" <Feiran_Chen at student.uml.edu>
Subject: [xcrysden] XcrySDen error
To: "xcrysden at democritos.it" <xcrysden at democritos.it>
Message-ID:
<SN6PR02MB56625FF41B2470CBAED6B15EDBBC9 at SN6PR02MB5662.namprd02.prod.outlook.com>

Content-Type: text/plain; charset="gb2312"

Hi,

I have already installed the XcrySDen Windows cygwin64 followed by instruction. And I can open XcrySDen successfully. I also can open a input file well. But when I tried to open a output file, the error came out. The error list below:
/xcrysden-1.6.2-bin-shared/scripts/pwo2xsf.sh: line 95: bc: command not found

And In the file of pwo2xsf.sh. I found the error line is shown below:
result=`echo "$version < 1.3"|bc -l`

So can you help me solve this problem? Thank you!

Best wishes
Elvin Chen
-------------- next part --------------
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------------------------------

_______________________________________________
XCrySDen mailing list
XCrySDen at democritos.it
http://www.democritos.it/mailman/listinfo/xcrysden


End of XCrySDen Digest, Vol 138, Issue 3
****************************************

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From Feiran_Chen at student.uml.edu  Tue Jan 26 21:56:01 2021
From: Feiran_Chen at student.uml.edu (Chen, Feiran)
Date: Tue, 26 Jan 2021 20:56:01 +0000
Subject: [xcrysden] =?gb2312?b?ILvYuLQ6ICBYQ3J5U0RlbiBEaWdlc3QsIFZvbCAx?=
 =?gb2312?b?MzgsIElzc3VlIDM=?=
In-Reply-To: <74CC73E9-E0CB-47CA-BD62-0768AA38AA10@univ-amu.fr>
References: <mailman.1.1611642929.12103.xcrysden@democritos.it>,
	<74CC73E9-E0CB-47CA-BD62-0768AA38AA10@univ-amu.fr>
Message-ID: <SN6PR02MB56628E999DFD41EA526922C4DBBC9@SN6PR02MB5662.namprd02.prod.outlook.com>

Hi Professor Boulet,

Thank you! I have solved problem. I just changed the script. All the thing goes well.

Best wishes
Feiran Chen
________________________________
???: xcrysden-bounces at democritos.it <xcrysden-bounces at democritos.it> ?? pboulet <pascal.boulet at univ-amu.fr>
????: 2021?1?26? 5:51
???: xcrysden at democritos.it <xcrysden at democritos.it>
??: Re: [xcrysden] XCrySDen Digest, Vol 138, Issue 3

Hello,

bc is the basic calculator provided by linux. It could be that it is not installed in your cygwin bundle. Check this and install it if it is not.

HTH,

Pascal Boulet
?
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr<mailto:pascal.boulet at univ-amu.fr>









Le 26 janv. 2021 ? 07:35, <xcrysden-request at democritos.it<mailto:xcrysden-request at democritos.it>> <xcrysden-request at democritos.it<mailto:xcrysden-request at democritos.it>> a ?crit :

Send XCrySDen mailing list submissions to
xcrysden at democritos.it<mailto:xcrysden at democritos.it>

To subscribe or unsubscribe via the World Wide Web, visit
http://www.democritos.it/mailman/listinfo/xcrysden
or, via email, send a message with subject or body 'help' to
xcrysden-request at democritos.it

You can reach the person managing the list at
xcrysden-owner at democritos.it

When replying, please edit your Subject line so it is more specific
than "Re: Contents of XCrySDen digest..."


Today's Topics:

  1. XcrySDen error (Chen, Feiran)


----------------------------------------------------------------------

Message: 1
Date: Tue, 26 Jan 2021 05:01:48 +0000
From: "Chen, Feiran" <Feiran_Chen at student.uml.edu>
Subject: [xcrysden] XcrySDen error
To: "xcrysden at democritos.it" <xcrysden at democritos.it>
Message-ID:
<SN6PR02MB56625FF41B2470CBAED6B15EDBBC9 at SN6PR02MB5662.namprd02.prod.outlook.com>

Content-Type: text/plain; charset="gb2312"

Hi,

I have already installed the XcrySDen Windows cygwin64 followed by instruction. And I can open XcrySDen successfully. I also can open a input file well. But when I tried to open a output file, the error came out. The error list below:
/xcrysden-1.6.2-bin-shared/scripts/pwo2xsf.sh: line 95: bc: command not found

And In the file of pwo2xsf.sh. I found the error line is shown below:
result=`echo "$version < 1.3"|bc -l`

So can you help me solve this problem? Thank you!

Best wishes
Elvin Chen
-------------- next part --------------
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------------------------------

_______________________________________________
XCrySDen mailing list
XCrySDen at democritos.it
http://www.democritos.it/mailman/listinfo/xcrysden


End of XCrySDen Digest, Vol 138, Issue 3
****************************************

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