From m.adeleh at yahoo.com  Sun Mar  9 23:08:17 2014
From: m.adeleh at yahoo.com (Adeleh Mola)
Date: Sun, 09 Mar 2014 22:08:17 -0000
Subject: [xcrysden] XCrySDen Digest, Vol 73, Issue 3
In-Reply-To: <mailman.1.1392186924.2141.xcrysden@democritos.it>
References: <mailman.1.1392186924.2141.xcrysden@democritos.it>
Message-ID: <1392307839.77923.YahooMailNeo@web142406.mail.bf1.yahoo.com>

Hi.
you can open your input & output from Quantum ESPRESSO by these command in terminal:
Xcrysden --pwi "input-data-file"
Xcrysden --pwo "output-data-file"



On Tuesday, February 11, 2014 10:35 PM, "xcrysden-request at democritos.it" <xcrysden-request at democritos.it> wrote:
 
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. Error visualizing MD output (Vikas Negi)
?  2. Re: Error visualizing MD output (Tone Kokalj)


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

Message: 1
Date: Tue, 11 Feb 2014 14:14:49 +0530
From: Vikas Negi <vnegi at students.iiserpune.ac.in>
Subject: [xcrysden] Error visualizing MD output
To: xcrysden at democritos.it
Message-ID:
??? <CA+RFA-sp0uin-9WJiHeFuSzeGYVkNKF0cdFSp8D_6eJA-vZikg at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"

Hi all,

I am trying to open a pwscf output file (from a md run) in Xcrysden-1.5.24.
I keep getting the following error message:

pwo2xsf.sh: 306: bc: not found

What does it mean and how can I resolve this problem? Kindly help!


Regards,
Vikas Negi
Shell Technology Centre
Bangalore, India
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------------------------------

Message: 2
Date: Tue, 11 Feb 2014 09:52:33 +0100
From: Tone Kokalj <tone.kokalj at ijs.si>
Subject: Re: [xcrysden] Error visualizing MD output
To: xcrysden at democritos.it
Message-ID: <1392108753.4377.1.camel at catalyst.ijs.si>
Content-Type: text/plain; charset="UTF-8"

On Tue, 2014-02-11 at 14:14 +0530, Vikas Negi wrote:
> Hi all,
> 
> 
> I am trying to open a pwscf output file (from a md run) in
> Xcrysden-1.5.24. I keep getting the following error message:
> 
> 
> pwo2xsf.sh: 306: bc: not found

You do not have the "bc" calculator installed on your computer
(pwo2xsf.sh script uses it). Depending on your linux distro, you may
install it as

apt-get install bc 
(for Debian based systems)

or

yum install bc 
(for Fedora based systems)

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


End of XCrySDen Digest, Vol 73, Issue 3
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From saleemhasan at cox.net  Sun Mar  9 22:58:01 2014
From: saleemhasan at cox.net (Saleem Hasan)
Date: Sun, 9 Mar 2014 16:58:01 -0500
Subject: [xcrysden] Is it possible to use the data from crystal .f25 to plot
 the charge density from crystal without linking crystal to xcrysden
Message-ID: <20140309175801.641JY.658764.imail@eastrmwml113>

Hello All,

I am not a physicist and I am also new to both xcrysden as well as crystal. I am helping install both the packages and assist the faculty and graduate students in the Physics Dept run both packages separately and together.

To date, I have installed and run crystal09 (examples) on linux and xcrysden on Windows XP and linux.
I have both xcrysden and crystal on the same linux machine but when I tried to use crystal results for plotting on xcrysden, I got an error message from xcrysden saying it could not find  the Integrals file. I thought that, may be, one reason could be that I am using crystal 09 and the file may have been placed in a different place in crystal 09 as opposed to the earlier versions. The other reason could be that I installed crystal 09 in /usr/local/src and not in my user directory. The reason was that this would allow others to use crystal without having to install their own versions. 

However, my main question for this thread is whether it is possible to use .f25 file or some other file in crystal to plot the charge density using xcrysden. I had read that the input file and .f9 file (binary file) is what xcrysden uses when the custom-difinitions file is configured to use crystal. Before I try to resolve the link issue, I would very much like to see if I can plot the charge densities from crystal by taking the data and creating an xcrysden file in xsf format. The reason I keep thinking that it is the f25 file in crystal is that it has data for band, dss, and maps. The main reason I want to plot crystal data without linking it to xcrysden is that this way I will learn a lot more about the xsf format and about running xcrysden and crystal.

Thank you very for your help.

Saleem Hasan

From saleemhasan at cox.net  Wed Mar 12 01:19:05 2014
From: saleemhasan at cox.net (Saleem Hasan)
Date: Tue, 11 Mar 2014 19:19:05 -0500
Subject: [xcrysden] Error when open a .xcrysden file
Message-ID: <20140311201905.IAQFY.68505.imail@eastrmwml213>

Hello All,

I am new to xcrysden and running xcrysden 1.5.53 on cygwin Windows XP (32bit). I am getting the following error when I try to open a saved .xcrysden file.

ERROR: An Error occured, while reading XSF file
/home/hasan/xcrys_tmp/xc_3128/xc_xsf.3128.raw

When I opened an xcrysden example xsf file and saved it with  Current State and Structure, I was able to open it later. I then created an xsf file from one of the 2D grid examples on the xcrysen website. I opened it in xcrysden and then saved it as a .xcrysden file. When I try to open the file either from the graphical interface or by running xcrysden -s filename.xcrysden, I get the above error. I checked to make sure that the xcrys_tmp directory exists.

Thank you for your help.

Saleem

From boujnah.mourad at gmail.com  Fri Mar 14 20:28:46 2014
From: boujnah.mourad at gmail.com (mourad boujnah)
Date: Fri, 14 Mar 2014 19:28:46 +0000
Subject: [xcrysden] Charge Density from calculations by Wien2k
Message-ID: <CAMx4-7PqqZWhYZsF8Z2ESOeMQJJU+jQ+kBiJwm8Xmzv3Gei+Mw@mail.gmail.com>

Dear users and developers

i'm using the Wien2k code and  i can't know how to plot the charge density
for some example of semiconductor.

Thank you for your help.

Cordially
-- 
Mourad BOUJNAH
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Tel: *+212 **677316706*
Email:
*boujnah.mourad at gmail.com <boujnah.mourad at gmail.com>**"Research is to see
what everybody else has seen, and to think what nobody else has thought"*
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From romeda_8 at yahoo.com  Sat Mar 15 07:53:09 2014
From: romeda_8 at yahoo.com (Romeda Azeen)
Date: Fri, 14 Mar 2014 23:53:09 -0700 (PDT)
Subject: [xcrysden] question about difference charge density plot
Message-ID: <1394866389.23349.YahooMailNeo@web140705.mail.bf1.yahoo.com>

Dear all
I'm a new user of Wien2k/Q.E. Recently I am trying to analyze the difference charge density plots (crystal density minus the superposed atomic densities) for Gd5Ge4 compound. I got 2D plot via xcrysden utility. But i am troubling to analyze the plots. By using color thermo meter what can we conformed?. i.e if the value is negative/positive or even zero means what?  I want to know the flow from where to where? Is it from lower electro negativity element to higher electro negativity element? How can we conform the type of bonding between them (ionic, covalent and metallic bonding) from these plots??

Any help will be appreciated. Thank you in advance.
Romeda
Bhavnagar University Bhavnagar 364002 Gujarat, India
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From sambrano at fc.unesp.br  Sat Mar 15 11:16:17 2014
From: sambrano at fc.unesp.br (Julio Ricardo Sambrano)
Date: Sat, 15 Mar 2014 07:16:17 -0300 (BRT)
Subject: [xcrysden] CRYSTAL14
In-Reply-To: <mailman.5.1394865326.26446.xcrysden@democritos.it>
Message-ID: <a82bceb6-171a-45a6-bc8e-52a60b4771bb@zmx>

Dear users,



We have the new version of CRYSTAL code and we cant?t use the new version on xcrysden.

Thanks for the help.

gratefully ,



Julio Ricardo Sambrano 
Universidade Estadual Paulista - UNESP 
Grupo de Modelagem e Simula??o Molecular- DM 

From member at linkedin.com  Sun Mar 16 18:45:38 2014
From: member at linkedin.com (Jonathan Saboury via LinkedIn)
Date: Sun, 16 Mar 2014 17:45:38 +0000 (UTC)
Subject: [xcrysden] =?utf-8?q?Andr=C3=A9_Pereira=2C_voc=C3=AA_poderia_me_a?=
 =?utf-8?q?dicionar_=C3=A0_sua_rede_no_LinkedIn=3F?=
Message-ID: <1219498367.38200001.1394991938443.JavaMail.app@ela4-app0083.prod>

LinkedIn
------------




    Jonathan Saboury solicitou sua adi??o como uma conex?o no LinkedIn:
  

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

Eu gostaria de adicion?-lo ? minha rede profissional no LinkedIn.

Aceitar convite de Jonathan Saboury
http://www.linkedin.com/e/-fe5rcs-hsum6kjn-1c/V2kbc-S-ecaYaqU8y2MQlJBQAcaYZU7r_FU/blk/I561543867_125/3wOtCVFbmdxnSVFbm8JrnpKqlZJrmZzbmNJpjRQnOpBtn9QfmhBt71BoSd1p65Lr6lOfPkOclYTdzwPd3kNdzl9bQYMlBFqhiRjbPoRczwSdjkQejkRcz0Oc34Re3kLrCBxbOYWrSlI/eml-comm_invm-b-in_ac-inv28/?hs=false&tok=0vlPIPhrn9MS81

Visualizar perfil de Jonathan Saboury
http://www.linkedin.com/e/-fe5rcs-hsum6kjn-1c/rso/331215506/qLa1/name/128644874_I561543867_125/?hs=false&tok=2MwhcCu8T9MS81
------------------------------------------
Voc? est? recebendo e-mails de convites.


Este e-mail era para Andr? Pereira XCrysden.
Saiba por que isto est? inclu?do: http://www.linkedin.com/e/-fe5rcs-hsum6kjn-1c/plh/http%3A%2F%2Fhelp%2Elinkedin%2Ecom%2Fapp%2Fanswers%2Fdetail%2Fa_id%2F4788/-GXI/?hs=false&tok=19WEj4AKT9MS81

(c) 2012, LinkedIn Corporation. 2029 Stierlin Ct, Mountain View, CA 94043 - EUA.


  
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From tone.kokalj at ijs.si  Mon Mar 17 13:23:50 2014
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Mon, 17 Mar 2014 13:23:50 +0100
Subject: [xcrysden] Is it possible to use the data from crystal .f25 to
 plot the charge density from crystal without linking crystal to xcrysden
In-Reply-To: <20140309175801.641JY.658764.imail@eastrmwml113>
References: <20140309175801.641JY.658764.imail@eastrmwml113>
Message-ID: <1395059030.4038.13.camel@catalyst.ijs.si>

On Sun, 2014-03-09 at 16:58 -0500, Saleem Hasan wrote:
> I have both xcrysden and crystal on the same linux machine but when I tried to use crystal 
> results for plotting on xcrysden, I got an error message from xcrysden saying it could not 
> find  the Integrals file. 

I suppose you did not specify properly in
~/.xcrysden/custom-definitions, where you have the CRYSTAL package
installed. For more info see:
http://www.xcrysden.org/doc/custom.html#__toc__1


> However, my main question for this thread is whether it is possible to use .f25 file or some other 
> file in crystal to plot the charge density using xcrysden.

No, this is not possible. You need to start from .f9 file and calculate
the charge density via the options provided by xcrysden's "Properties"
menu.

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 tone.kokalj at ijs.si  Mon Mar 17 13:29:30 2014
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Mon, 17 Mar 2014 13:29:30 +0100
Subject: [xcrysden] Error when open a .xcrysden file
In-Reply-To: <20140311201905.IAQFY.68505.imail@eastrmwml213>
References: <20140311201905.IAQFY.68505.imail@eastrmwml213>
Message-ID: <1395059370.4038.19.camel@catalyst.ijs.si>

On Tue, 2014-03-11 at 19:19 -0500, Saleem Hasan wrote:
> When I opened an xcrysden example xsf file and saved it with  Current State and Structure, 
> I was able to open it later. I then created an xsf file from one of the 2D grid examples 
> on the xcrysen website. I opened it in xcrysden and then saved it as a 
> .xcrysden file. When I try to open the file either from the graphical interface or by 
> running xcrysden -s filename.xcrysden, I get the above error. 

Please send me the .xcrysden file that causes problems (to my email).

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 tone.kokalj at ijs.si  Mon Mar 17 13:32:35 2014
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Mon, 17 Mar 2014 13:32:35 +0100
Subject: [xcrysden] Charge Density from calculations by Wien2k
In-Reply-To: <CAMx4-7PqqZWhYZsF8Z2ESOeMQJJU+jQ+kBiJwm8Xmzv3Gei+Mw@mail.gmail.com>
References: <CAMx4-7PqqZWhYZsF8Z2ESOeMQJJU+jQ+kBiJwm8Xmzv3Gei+Mw@mail.gmail.com>
Message-ID: <1395059555.4038.22.camel@catalyst.ijs.si>

On Fri, 2014-03-14 at 19:28 +0000, mourad boujnah wrote:
> Dear users and developers
> 
> 
> i'm using the Wien2k code and  i can't know how to plot the charge
> density for some example of semiconductor.

I am not sure what is the problem, but it seems like you should consult
the Wien2K User Guide first. You may also consult the Wien2k mailing
list.

In any case, you will need to describe your problem in more details (to
the pertinent mailing list) or nobody will be able to help you.

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 tone.kokalj at ijs.si  Mon Mar 17 13:45:01 2014
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Mon, 17 Mar 2014 13:45:01 +0100
Subject: [xcrysden] question about difference charge density plot
In-Reply-To: <1394866389.23349.YahooMailNeo@web140705.mail.bf1.yahoo.com>
References: <1394866389.23349.YahooMailNeo@web140705.mail.bf1.yahoo.com>
Message-ID: <1395060301.4038.32.camel@catalyst.ijs.si>

On Fri, 2014-03-14 at 23:53 -0700, Romeda Azeen wrote:
> Dear all
> I'm a new user of Wien2k/Q.E. Recently I am trying to analyze the
> difference charge density plots (crystal density minus the superposed
> atomic densities) for Gd5Ge4 compound. I got 2D plot via xcrysden
> utility. But i am troubling to analyze the plots. By using color
> thermo meter what can we conformed?. i.e if the value is
> negative/positive or even zero means what? I want to know the flow
> from where to where? Is it from lower electro negativity element to
> higher electro negativity element? How can we conform the type of
> bonding between them (ionic, covalent and metallic bonding) from these
> plots? 


These are very general questions that go beyond the usage of xcrysden.

For the charge density plots the general recommendation would be the
following:

1. chose a symmetric plotting range, i.e., from -value (Lowest rendered
value) to +value (Highest rendered value). 

2. select the "blue-white-red" colorscale

By performing steps 1+2 the blue color will indicate the electron
deficit regions, red color will indicate the electron access regions
(i.e. electron charge flowed from blue to red), and white color
indicates the zero-difference.

What is the proper choice for the above "value"? You have to find out by
yourself iteratively by xcrysden. Say start from 0.1 and go down
logarithmically (e.g., 0.01, 0.001). You will soon notice what is the
proper order of magnitude, then you may fine-tune the "value".

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 tone.kokalj at ijs.si  Mon Mar 17 13:48:25 2014
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Mon, 17 Mar 2014 13:48:25 +0100
Subject: [xcrysden] CRYSTAL14
In-Reply-To: <a82bceb6-171a-45a6-bc8e-52a60b4771bb@zmx>
References: <a82bceb6-171a-45a6-bc8e-52a60b4771bb@zmx>
Message-ID: <1395060505.4038.35.camel@catalyst.ijs.si>

On Sat, 2014-03-15 at 07:16 -0300, Julio Ricardo Sambrano wrote:
> Dear users,
> 
> 
> 
> We have the new version of CRYSTAL code and we cant?t use the new version on xcrysden.

This is correct; xcrysden is not (yet) compatible with CRYSTAL2014. 

Regards, Tone

PS: I do not have CRYSTAL2014, but I will try to resolve the issue by
contacting CRYSTAL developers.
-- 
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 izaakw89 at yahoo.com  Wed Mar 19 12:52:04 2014
From: izaakw89 at yahoo.com (Izaak Williamson)
Date: Tue, 19 Mar 2014 12:52:04 +0100
Subject: [xcrysden] Izaak Williamson
Message-ID: <20140319170639.71694112692@democritos.sissa.it>

http://hartnekkigtog.mvhartog.nl/jj/qrxpjirdr.mega
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From izaakw89 at yahoo.com  Wed Mar 19 12:51:58 2014
From: izaakw89 at yahoo.com (Izaak Williamson)
Date: Tue, 19 Mar 2014 12:51:58 +0100
Subject: [xcrysden] Izaak Williamson
Message-ID: <20140319171651.99C16112692@democritos.sissa.it>

http://samteliletisim.com.tr/ux/thvhys.kqaz
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From torsello.d at gmail.com  Fri Mar 21 14:55:21 2014
From: torsello.d at gmail.com (Daniele Torsello)
Date: Fri, 21 Mar 2014 14:55:21 +0100
Subject: [xcrysden] Fermi surface visualization
Message-ID: <CAMdXDYu6wu8-1jdXmLy93NUJv0TG1CNN1yQn1Sk6PJ0Q0iNCtA@mail.gmail.com>

Dear xcrysden users
I am trying to visualize the fermi surface for systems containing 60
atoms. when visualizing the fermi surface for the selected bands
xcrysden crashes with the error below.
I got repeatedly the same error for different larger systems and also
with the latest version of xcrysden.
I noticed that the same error was already posted in August 2012,
unfortunately with no solution.
Thanks in advance,
D.Torsello


*** glibc detected ***
/anemoi/applications/xcrysden/1.5.24bin-semishared/bin/xcrys: free():
invalid next size (normal): 0x000000000122df70 ***
======= Backtrace: =========
/lib64/libc.so.6(+0x75018)[0x2aaaac962018]
/lib64/libc.so.6(cfree+0x6c)[0x2aaaac966fec]
/anemoi/applications/xcrysden/1.5.24bin-semishared/bin/xcrys[0x46b65c]
/anemoi/applications/xcrysden/1.5.24bin-semishared/bin/xcrys[0x482c1a]
/anemoi/applications/xcrysden/1.5.24bin-semishared/bin/xcrys[0x4886f7]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclInvokeStringCommand+0x72)[0x2aaaab593492]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x37ea4)[0x2aaaab595ea4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x7d50b)[0x2aaaab5db50b]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProcCore+0x184)[0x2aaaab61f7c4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProc+0xba)[0x2aaaab620eca]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x37ea4)[0x2aaaab595ea4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x7d50b)[0x2aaaab5db50b]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProcCore+0x184)[0x2aaaab61f7c4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProc+0xba)[0x2aaaab620eca]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x37ea4)[0x2aaaab595ea4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(Tcl_EvalObjv+0x43)[0x2aaaab596703]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclEvalObjEx+0x291)[0x2aaaab597b61]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0xc2105)[0x2aaaab620105]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x37ea4)[0x2aaaab595ea4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x7d50b)[0x2aaaab5db50b]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProcCore+0x184)[0x2aaaab61f7c4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProc+0xba)[0x2aaaab620eca]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x37ea4)[0x2aaaab595ea4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x7d50b)[0x2aaaab5db50b]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProcCore+0x184)[0x2aaaab61f7c4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProc+0xba)[0x2aaaab620eca]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x38006)[0x2aaaab596006]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(Tcl_EvalObjv+0x43)[0x2aaaab596703]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclEvalObjEx+0x18b)[0x2aaaab597a5b]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x4086f)[0x2aaaab59e86f]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x37ea4)[0x2aaaab595ea4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x7d50b)[0x2aaaab5db50b]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProcCore+0x184)[0x2aaaab61f7c4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProc+0xba)[0x2aaaab620eca]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x37ea4)[0x2aaaab595ea4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x7d50b)[0x2aaaab5db50b]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProcCore+0x184)[0x2aaaab61f7c4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProc+0xba)[0x2aaaab620eca]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x37ea4)[0x2aaaab595ea4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(Tcl_EvalObjv+0x43)[0x2aaaab596703]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclEvalObjEx+0x18b)[0x2aaaab597a5b]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0xc2105)[0x2aaaab620105]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x37ea4)[0x2aaaab595ea4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x7d50b)[0x2aaaab5db50b]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProcCore+0x184)[0x2aaaab61f7c4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProc+0xba)[0x2aaaab620eca]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x37ea4)[0x2aaaab595ea4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x38286)[0x2aaaab596286]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x7d50b)[0x2aaaab5db50b]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProcCore+0x184)[0x2aaaab61f7c4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclObjInterpProc+0xba)[0x2aaaab620eca]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x38006)[0x2aaaab596006]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(Tcl_EvalObjv+0x43)[0x2aaaab596703]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclEvalObjEx+0x291)[0x2aaaab597b61]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtk8.5.so.0(+0x64cc6)[0x2aaaab27ccc6]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(+0x37ea4)[0x2aaaab595ea4]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(Tcl_EvalObjv+0x43)[0x2aaaab596703]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0(TclEvalObjEx+0x18b)[0x2aaaab597a5b]
/anemoi/applications/xcrysden/1.5.24bin-semishared/external/lib/libtcl8.5.so.0
Program received signal SIGABRT, Aborted.
0x00002aaaac91f945 in raise () from /lib64/libc.so.6

From tone.kokalj at ijs.si  Fri Mar 21 15:02:01 2014
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Fri, 21 Mar 2014 15:02:01 +0100
Subject: [xcrysden] Fermi surface visualization
In-Reply-To: <CAMdXDYu6wu8-1jdXmLy93NUJv0TG1CNN1yQn1Sk6PJ0Q0iNCtA@mail.gmail.com>
References: <CAMdXDYu6wu8-1jdXmLy93NUJv0TG1CNN1yQn1Sk6PJ0Q0iNCtA@mail.gmail.com>
Message-ID: <1395410521.4761.46.camel@catalyst.ijs.si>

On Fri, 2014-03-21 at 14:55 +0100, Daniele Torsello wrote:
> Dear xcrysden users
> I am trying to visualize the fermi surface for systems containing 60
> atoms. when visualizing the fermi surface for the selected bands
> xcrysden crashes with the error below.
> I got repeatedly the same error for different larger systems and also
> with the latest version of xcrysden.
> I noticed that the same error was already posted in August 2012,
> unfortunately with no solution.

Please, send me the corresponding BXSF file (to my email).

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 member at linkedin.com  Fri Mar 28 23:23:51 2014
From: member at linkedin.com (mir ali via LinkedIn)
Date: Fri, 28 Mar 2014 22:23:51 +0000 (UTC)
Subject: [xcrysden] =?utf-8?q?Andr=C3=A9_Pereira=2C_voc=C3=AA_poderia_me_a?=
 =?utf-8?q?dicionar_=C3=A0_sua_rede_no_LinkedIn=3F?=
Message-ID: <1648289663.7667155.1396045431836.JavaMail.app@ela4-app2733.prod>

LinkedIn
------------




    mir ali solicitou sua adi??o como uma conex?o no LinkedIn:
  

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

Eu gostaria de adicion?-lo ? minha rede profissional no LinkedIn.

Aceitar convite de mir ali
http://www.linkedin.com/e/-fe5rcs-htc1el92-36/V2kbc-S-ecaYaqU8y2MQlJBQAcaYZU7r_FU/blk/I568216734_125/3wOtCVFbmdxnSVFbm8JrnpKqlZJrmZzbmNJpjRQnOpBtn9QfmhBt71BoSd1p65Lr6lOfPkOclYQcPsScj8Udzl9bTESr5ZRlD55bPgMejkPdz8Td3sOejwPd3kRe3kLrCBxbOYWrSlI/eml-comm_invm-b-in_ac-inv28/?hs=false&tok=0Lq1cwu-Nv26c1

Visualizar perfil de mir ali
http://www.linkedin.com/e/-fe5rcs-htc1el92-36/rso/333185815/AfeT/name/128644874_I568216734_125/?hs=false&tok=2cWkM7Z9Bv26c1
------------------------------------------
Voc? est? recebendo e-mails de convites.


Este e-mail era para Andr? Pereira XCrysden.
Saiba por que isto est? inclu?do: http://www.linkedin.com/e/-fe5rcs-htc1el92-36/plh/http%3A%2F%2Fhelp%2Elinkedin%2Ecom%2Fapp%2Fanswers%2Fdetail%2Fa_id%2F4788/-GXI/?hs=false&tok=2ip_OyNPJv26c1

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