Dear CCL subscribers:
I = also found that Bader population analysis are having problem when using pse= udopotential basis set such as model core potential or effective core poten= tial. If seems that the program failed to find the critical point to decide= the atomic volume for Bader charge integration. Is it because the peudopot= entiaI method will introduce a zero electronic flux plane =A0near the nucle= aus and this is causing problems? I need a concrete answer on this for answ= ering the reviewers of my recent submitted paper. =A0Btw, i use the most up= dated version deMon2k 3.0.6. If deMon2k developers can give me a direct ans= wer , it will be much appreciated . I am not publishing the bader charge re= sults, just answering the reviewers questions. Thanks a lot in advance.

=A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 With Best = Regards

=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Tsung-Wen Yen<= /div>

2014/1/1= 3 Krati Joshi kjjulie.joshi . gmail.com <owner-chemistry=ccl.net>

Sent to CCL by: "Krati =A0Joshi" [kjjulie.joshi[-]gmail.com]
Dear All,

I am working on a planner graphene sheet with 24 carbon atoms. I am facing = a problem while performing Bader charge analysis with deMon2k.2.4.1 code. A= ll the time my calculations are terminating with the following error messag= e:

"ERROR IN SYMDEG"
"Abnormal Program termination in SYMDEG"

If anybody can suggest me something in this matter it will be highly oblige= d. Thanks in advance.

=A0From
=A0Krati Joshi
=A0CSIR-Central Electrochemical Research Institute, Karaikudi, India
=A0Em= ail-kjjulie.joshi-at-gmail.com

-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY=ccl.n= et or use:
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--
Research Ass= istant,Physics
Department,NCU,Taiwan

--089e013d1dd484d28704efe93b9e-- From owner-chemistry@ccl.net Tue Jan 14 04:04:00 2014 From: "Cina Foroutan-Nejad canyslopus*o*yahoo.co.uk" To: CCL Subject: CCL: Error in SYMDEG while doing Bader charge analysis in deMon2k2.4.1 Message-Id: <-49549-140114040311-28641-UREJTdP+emxyfK6IDhvQ+w/./server.ccl.net> X-Original-From: Cina Foroutan-Nejad Content-Type: multipart/alternative; boundary="739147225-1978902990-1389690180=:93781" Date: Tue, 14 Jan 2014 09:03:00 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Cina Foroutan-Nejad [canyslopus/a\yahoo.co.uk] --739147225-1978902990-1389690180=:93781 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Peter,=0A=0AYou are absolutely right; because of the nodal plane in th= e pseudo-potential basis sets algorithms cannot distinguish atoms in a mole= cule based on the zero-flux surface condition. This means that the electron= density of your system shows spurious critical points around the nuclei of= those elements you employed a pseudo-potential for.=0AThe only way you may= get rid of this and perform QTAIM analysis for such species is using Todd = Keith code, AIMAll. You can add auxiliary functions to your wavefunction to= serve as core electrons. See the link below:=0A=0Ahttp://aim.tkgristmill.c= om/knownissues.html=0A=0AIf you have further questions do not hesitate.=0A= =0AAll the best,=0ACina=0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A=0ACina Foro= utan-Nejad, PhD=0ANational Center for Biochemical Researchs,=0AMasaryk Univ= ersity, Brno,=0ACzech Republic=0Ahttps://muni.academia.edu/CinaForoutanNeja= d=A0=0A=0A=0A=0AOn Tuesday, 14 January 2014, 9:46, Peter Yen peter308^^gmai= l.com wrote:=0A =0ADear CCL subscribers:=0AI also= found that Bader population analysis are having problem when using pseudop= otential basis set such as model core potential or effective core potential= . If seems that the program failed to find the critical point to decide the= atomic volume for Bader charge integration. Is it because the peudopotenti= aI method will introduce a zero electronic flux plane =A0near the nucleaus = and this is causing problems? I need a concrete answer on this for answerin= g the reviewers of my recent submitted paper. =A0Btw, i use the most update= d version deMon2k 3.0.6. If deMon2k developers can give me a direct answer = , it will be much appreciated . I am not publishing the bader charge result= s, just answering the reviewers questions. Thanks a lot in advance.=0A=0A= =0A=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 With Best Regards=0A=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 =A0 Tsung-Wen Yen=0A=0A=0A=0A2014/1/13 Krati Joshi= kjjulie.joshi . gmail.com =0A=0A=0A>Sent to CCL b= y: "Krati =A0Joshi" [kjjulie.joshi[-]gmail.com]=0A>Dear All,=0A>=0A>=0A>I a= m working on a planner graphene sheet with 24 carbon atoms. I am facing a p= roblem while performing Bader charge analysis with deMon2k.2.4.1 code. All = the time my calculations are terminating with the following error message:= =0A>=0A>"ERROR IN SYMDEG"=0A>"Abnormal Program termination in SYMDEG"=0A>= =0A>=0A>If anybody can suggest me something in this matter it will be highl= y obliged. Thanks in advance.=0A>=0A>=A0From=0A>=A0Krati Joshi=0A>=A0CSIR-C= entral Electrochemical Research Institute, Karaikudi, India=0A>=A0Email-kjj= ulie.joshi-at-gmail.com=0A>=0A>=0A>=0A>-=3D This is automatically added to = each message by the mailing script =3D-=0A>=0A>E-mail to subscribers: CHEMI= STRY,ccl.net or use:=0A>=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl= _message=0A>=0A>E-mail to administrators: CHEMISTRY-REQUEST,ccl.net or use= =0A>=A0 =A0 =A0=0A>=0A>Subs= cribe/Unsubscribe:=0A>=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.sh= tml=0A>=0A=0A>=0A>Jo= b: http://www.ccl.net/jobs=0A>Conferences: http://server.ccl.net/chemistry/= announcements/conferences/=0A>=0A>Search Messages: http://www.ccl.net/chemi= stry/searchccl/index.shtml=0A>=0A>=A0 =A0 =A0 http://www.ccl.net/spammers.t= xt=0A>=0A=0A>=0A>= =0A>=0A=0A=0A-- =0AResearch Assistant,Physics=0ADepartment,NCU,Taiwan --739147225-1978902990-1389690180=:93781 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Peter,

You are absolutely right; because of the nodal plane = in the pseudo-potential basis sets algorithms cannot distinguish atoms in a= molecule based on the zero-flux surface condition. This means that the ele= ctron density of your system shows spurious critical points around the nucl= ei of those elements you employed a pseudo-potential for.

The only way you may get r= id of this and perform QTAIM analysis for such species is using Todd Keith = code, AIMAll. You can add auxiliary functions to your wavefunction to serve= as core electrons. See the link below:

http://aim.tkgristmill.com/knownissues.html=

If you have furt= her questions do not hesitate.

All the best,

Cina

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

Cina Foroutan-Nejad, PhD

National Center for Biochemical Researchs,

Masaryk Uni= versity, Brno,

<= span>Czech Republic

https://muni.academia.edu/CinaForoutanNejad

O= n Tuesday, 14 January 2014, 9:46, Peter Yen peter308^^gmail.com <owner-c= hemistry^ccl.net> wrote:

Dear CCL subscribers:
I also found that Bader populat= ion analysis are having problem when using pseudopotential basis set such a= s model core potential or effective core potential. If seems that the progr= am failed to find the critical point to decide the atomic volume for Bader = charge integration. Is it because the peudopotentiaI method will introduce a zero= electronic flux plane near the nucleaus and this is causing problems= ? I need a concrete answer on this for answering the reviewers of my recent= submitted paper. Btw, i use the most updated version deMon2k 3.0.6. = If deMon2k developers can give me a direct answer , it will be much appreci= ated . I am not publishing the bader charge results, just answering the rev= iewers questions. Thanks a lot in advance.

=0A

&= nbsp; = &nbs= p; &n= bsp; With Best Regards

=0A

= &nbs= p; &n= bsp; Tsung-Wen Yen<= /div>

2014/1/13 Krati Joshi kjjulie.joshi . gmail.com <owner-chemistry,ccl.ne= t>
=0A

=0ASent to CCL by= : "Krati Joshi" [kjjulie.joshi[-]gmail.com]
=0ADear All,
=0A
=0A=0AI am working on a planner graphene sheet with 24 carbon atoms. I am fa= cing a problem while performing Bader charge analysis with deMon2k.2.4.1 co= de. All the time my calculations are terminating with the following error m= essage:
=0A=0A
=0A"ERROR IN SYMDEG"
=0A"Abnormal Program terminati= on in SYMDEG"
=0A
=0A
=0AIf anybody can suggest me something in th= is matter it will be highly obliged. Thanks in advance.
=0A
=0A = > From
=0A Krati Joshi
=0A CSIR-Central Electrochemical Resea= rch Institute, Karaikudi, India
=0A Email-kjjulie.josh= i-at-gmail.com
=0A
=0A
=0A
=0A-=3D This is automatically ad= ded to each message by the mailing script =3D-
=0A
=0AE-mail to subsc= ribers: CHEMISTRY,ccl.net or use:
= =0A http://www.ccl.net/cgi-bin/ccl/= send_ccl_message
=0A
=0AE-mail to administrators: CHEMISTRY-REQUEST,ccl.net or use
= =0A http://www.ccl.net/cgi-bin/ccl/= send_ccl_message
=0A
=0ASubscribe/Unsubscribe:
=0A = ; http://www.ccl.net/chemistry/sub_unsub.shtml<= br>=0A
=0ABefore posting, check wait time at: http://www.ccl.net
=0A
= =0AJob: http://www.ccl.net/jobs
=0AConferences: http://server.ccl.net/chemistry/announcements/conferences/
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=0ASearch Messages: http://www.ccl.net/chemis= try/searchccl/index.shtml
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=0A http://= www.ccl.net/spammers.txt
=0A
=0ARTFI: ht= tp://www.ccl.net/chemistry/aboutccl/instructions/
=0A
=0A
=0A<= /blockquote>

--
Research Assi= stant,Physics
Department,NCU,Taiwan=0A

--739147225-1978902990-1389690180=:93781-- From owner-chemistry@ccl.net Tue Jan 14 09:03:00 2014 From: "Peter Yen peter308%x%gmail.com" To: CCL Subject: CCL: Error in SYMDEG while doing Bader charge analysis in deMon2k2.4.1 Message-Id: <-49550-140114022114-26903-8u7wwAD5DAkaqMmeXtamnw\a/server.ccl.net> X-Original-From: Peter Yen Content-Type: multipart/alternative; boundary=047d7bdc05381c5c8304efe90930 Date: Tue, 14 Jan 2014 15:21:06 +0800 MIME-Version: 1.0 Sent to CCL by: Peter Yen [peter308]=[gmail.com] --047d7bdc05381c5c8304efe90930 Content-Type: text/plain; charset=ISO-8859-1 Dear CCL subscribers: I also found that Bader population analysis are having problem when using pseudopotential basis set such as model core potential or effective core potential. If seems that the program failed to find the critical point to decide the atomic volume for Bader charge integration. Is it because the peudopotentiaI method will introduce a zero electronic flux plane near the nucleaus and this is causing problems? I need a concrete answer on this for answering the reviewers of my recent submitted paper. Btw, i use the most updated version deMon2k 3.0.6. If deMon2k developers can give me a direct answer , it will be much appreciated . I am not publishing the bader charge results, just answering the reviewers questions. Thanks a lot in advance. With Best Regards Tsung-Wen Yen 2014/1/14 Patrizia Calaminici pcalamin-.-cinvestav.mx < owner-chemistry-#-ccl.net> > > Dear CCL list members: > > For the report of deMon2k problems please email directly to > > speedy,+,cinvestav.mx. > > As attachment provide your input and output file. > > Regards, > > The deMon developer team > > > ,+,===================================,+, > Prof. Dr. Patrizia Calaminici > Departamento de Quimica, > CINVESTAV, Centro De Investigacion > Y De Estudios Avanzados, > Av. Instituto Politecnico Nacional, 2508 > A.P. 14-740 Mexico D.F. 07000 > MEXICO > > Tel: 5255-5-747-3911 (Office) > 5255-5-747-3800 Ext. 4411, 4465 (Labs) > Fax: 5255-5-747-3389 > E-mails: pcalamin,+,cinvestav.mx, > calaminicipatrizia,+,gmail.com > > http://www.quimica.cinvestav.mx/Directorio/Investigadores/DraCalaminiciPatrizia.aspx > > Secretary: Miss. Lorena Sanchez Mendoza > Tel: 5255-5-747-3800 Ext. 4408 > E-mail: lsmendoza,+,cinvestav.mx > ,+,=================================,+, > > > > > From: "Krati Joshi kjjulie.joshi . gmail.com" > > > Subject: CCL: Error in SYMDEG while doing Bader charge analysis in > deMon2k2.4.1 > Date: January 13, 2014 1:01:18 PM GMT+01:00 > To: "Malkin, Vladimir G. " Vladimir.Malkin,+,savba.sk>> > Reply-To: CCL Subscribers >> > > > Sent to CCL by: "Krati Joshi" [kjjulie.joshi[-]gmail.com >] > Dear All, > > > I am working on a planner graphene sheet with 24 carbon atoms. I am facing > a problem while performing Bader charge analysis with deMon2k.2.4.1 code. > All the time my calculations are terminating with the following error > message: > > "ERROR IN SYMDEG" > "Abnormal Program termination in SYMDEG" > > > If anybody can suggest me something in this matter it will be highly > obliged. Thanks in advance. > > > From > Krati Joshi > CSIR-Central Electrochemical Research Institute, Karaikudi, India > Email-kjjulie.joshi-at-gmail.com > > > > -= This is automatically added to each message by the mailing script > =-E-mail to subscribers: CHEMISTRY,+,ccl.net > or use:E-mail to administrators: CHEMISTRY-REQUEST,+,ccl.net CHEMISTRY-REQUEST,+,ccl.net> or usehttp:// > www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_ADB6DC46AB9A5F4EA8A097875C2190A227AA8DDECINVESTAVMB01ci_ > Content-Type: text/html; charset"iso-8859-1" > Content-Transfer-Encoding: quoted-printable > > > > > > > >

> Dear CCL list members:
>

style="font-size:14pt;" dir="ltr">
> For the report of deMon2k problems please email directly to
>
> speedy,+,cinvestav.mx.
>
> As attachment provide your input and output file.
>
> Regards,
>
> The deMon developer team
>

> >

> ,+,===================================,+,

> Prof. Dr. Patrizia Calaminici

    Departamento de Quimica,
> 

    CINVESTAV, Centro De
> Investigacion         

>     Y De Estudios
> Avanzados,                    
> 

    Av. Instituto Politecnico
> Nacional, 2508   

>     A.P. 14-740 Mexico D.F.
> 07000             

>     MEXICO  

>     

>     Tel: 5255-5-747-3911
> (Office)              

>          5255-5-747-3800 Ext.
> 4411, 4465 (Labs)  

>     Fax:
> 5255-5-747-3389                       

    E-mails:
> pcalamin,+,cinvestav.mx,

 size="1">            
> calaminicipatrizia,+,gmail.com size="1">  

>     
>
> http://www.quimica.cinvestav.mx/Directorio/Investigadores/DraCalaminiciPatrizia.aspx
> 

> 

>     Secretary: Miss. Lorena Sanchez Mendoza

>     Tel: 5255-5-747-3800 Ext. 4408

>     E-mail: lsmendoza,+,
> cinvestav.mx

> 

> ,+,=================================,+,

>
> From: > "Krati Joshi kjjulie.joshi . > gmail.com" < href="mailto:owner-chemistry,+,ccl.net" target="_blank">owner-chemistry,+, > ccl.net>
>
>
> Subject: > CCL: > Error in SYMDEG while doing Bader charge analysis in deMon2k2.4.1
>
>
> Date: > January > 13, 2014 1:01:18 PM GMT+01:00
>
>
> To: > "Malkin, Vladimir G. " <Vladimir.Malkin,+,savba.sk > >
>
>
> Reply-To: > CCL > Subscribers < target="_blank">chemistry,+,ccl.net>
>
>
>

> Sent to CCL by: "Krati Joshi" [kjjulie.joshi[-]gmail.com]
> Dear All,
>
>
> I am working on a planner graphene sheet with 24 carbon atoms. I am facing > a problem while performing Bader charge analysis with deMon2k.2.4.1 code. > All the time my calculations are terminating with the following error > message:
>
> "ERROR IN SYMDEG"
> "Abnormal Program termination in SYMDEG"
>
>
> If anybody can suggest me something in this matter it will be highly > obliged. Thanks in advance.
>
> > From
> Krati Joshi
> CSIR-Central Electrochemical Research Institute, Karaikudi, India
> > Email-kjjulie.joshi-at-gmail.com
>
>
>
> -= This is automatically added to each message by the mailing script > =- >
> E-mail to subscribers: target="_blank">CHEMISTRY,+,ccl.net or use:
>
>
> E-mail to administrators: target="_blank"> > CHEMISTRY-REQUEST,+,ccl.net or use
>
> >
>
> Before posting, check wait time at: target="_blank"> > http://www.ccl.net
>
> Job: > http://www.ccl.net/jobs >
> Conferences: target="_blank"> > http://server.ccl.net/chemistry/announcements/conferences/
>
> Search Messages: > http://www.ccl.net/chemistry/searchccl/index.shtml
> >       target="_blank">http://www.ccl.net/spammers.txt
>
> RTFI: target="_blank"> > http://www.ccl.net/chemistry/aboutccl/instructions/
>
>
>
>

>
>

> > > -- Research Assistant,Physics Department,NCU,Taiwan --047d7bdc05381c5c8304efe90930 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Dear CCL subscribers:
I also found that Bader populatio= n analysis are having problem when using pseudopotential basis set such as = model core potential or effective core potential. If seems that the program= failed to find the critical point to decide the atomic volume for Bader ch= arge integration. Is it because the peudopotentiaI method will introduce a = zero electronic flux plane =A0near the nucleaus and this is causing problem= s? I need a concrete answer on this for answering the reviewers of my recen= t submitted paper. =A0Btw, i use the most updated version deMon2k 3.0.6. If= deMon2k developers can give me a direct answer , it will be much appreciat= ed . I am not publishing the bader charge results, just answering the revie= wers questions. Thanks a lot in advance.

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 With Best Regards

=A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Tsung-Wen = Yen

2014/1/= 14 Patrizia Calaminici pcalamin-.-cinvestav= .mx <owner-chemistry-#-ccl.net>

Dear CCL list members:

For the report of deMon2k problems please email directly to

speedy,+,cinvestav.mx= .

As attachment provide your input and output file.

Regards,

The deMon developer team

,+,=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D,+,
=A0 =A0 Prof. Dr. Patrizia Calaminici
=A0 =A0 Departamento de Quimica,
=A0 =A0 CINVESTAV, Centro De Investigacion
=A0 =A0 Y De Estudios Avanzados,
=A0 =A0 Av. Instituto Politecnico Nacional, 2508
=A0 =A0 A.P. 14-740 Mexico D.F. 07000
=A0 =A0 MEXICO

=A0 =A0 Tel: 5255-5-747-3911 (Office)
=A0 =A0 =A0 =A0 =A05255-5-747-3800 Ext. 4411, 4465 (Labs)
=A0 =A0 Fax: 5255-5-747-3389
=A0 =A0 E-mails: pcalamin,+,cinvestav.mx,
=A0 =A0 =A0 =A0 =A0 =A0 =A0calaminicipatrizia,+,gmail.com
=A0 =A0 http://www.quimica.cinvesta= v.mx/Directorio/Investigadores/DraCalaminiciPatrizia.aspx

=A0 =A0 Secretary: Miss. Lorena Sanchez Mendoza
=A0 =A0 Tel: 5255-5-747-3800 Ext. 4408
=A0 =A0 E-mail: lsmendoza,+,cinvestav.mx
,+,=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D,+,

> From: "Krati Joshi kjjulie.joshi . gmail.com<http://gmail.com>" <owner-chemistry,+,ccl.net<mailto:owner-chemistry,+,ccl.net>>
Subject: CCL: Error in SYMDEG while doing Bader charge analysis in deMon2k2= .4.1
Date: January 13, 2014 1:01:18 PM GMT+01:00
To: "Malkin, Vladimir G. " <Vladimir.Malkin,+,savba.sk<mailto:Vladimir.Malkin,+,savba.sk>>
Reply-To: CCL Subscribers <chemistry,+,ccl.net<mailto:chemistry,+,ccl.net>>

Sent to CCL by: "Krati =A0Joshi" [kjjulie.joshi[-]gmail.com<http://gmail.com>]

Dear All,

I am working on a planner graphene sheet with 24 carbon atoms. I am facing = a problem while performing Bader charge analysis with deMon2k.2.4.1 code. A= ll the time my calculations are terminating with the following error messag= e:

"ERROR IN SYMDEG"
"Abnormal Program termination in SYMDEG"

If anybody can suggest me something in this matter it will be highly oblige= d. Thanks in advance.

> From
Krati Joshi
CSIR-Central Electrochemical Research Institute, Karaikudi, India

Email-kjjulie.joshi-at-gmail.com<http://Email-kjjulie.joshi-at-gmail.com= >

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<span style=3D"font-family:'Helvetica'; font-size:medium&qu= ot;><b>From: </b></span><span style=3D"font-fa= mily:'Helvetica'; font-size:medium">"Krati Joshi k= jjulie.joshi .
<a href=3D"http://gm= ail.com" target=3D"_blank">gmail.com</a>" <<a href= =3D"mailto:owner-chemistry,+,ccl.net" target=3D"= ;_blank">owner-chemistry,+,ccl.net</a>><br>
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<span style=3D"font-family:'Helvetica'; font-size:medium&qu= ot;><b>Subject: </b></span><span style=3D"font= -family:'Helvetica'; font-size:medium"><b>CCL: Error = in SYMDEG while doing Bader charge analysis in deMon2k2.4.1</b><br= >
</span></div>
<div style=3D"margin-top:0px; margin-right:0px; margin-bottom:0px; = margin-left:0px">
<span style=3D"font-family:'Helvetica'; font-size:medium&qu= ot;><b>Date: </b></span><span style=3D"font-fa= mily:'Helvetica'; font-size:medium">January 13, 2014 1:01:1= 8 PM GMT+01:00<br>
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<span style=3D"font-family:'Helvetica'; font-size:medium&qu= ot;><b>To: </b></span><span style=3D"font-fami= ly:'Helvetica'; font-size:medium">"Malkin, Vladimi= r G. " <<a href=3D"mailto:Vladimir.Malkin,+,savba.sk" target=3D"_blank">Vladimir.Malkin,+,savba.sk</a>><= ;br>
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<span style=3D"font-family:'Helvetica'; font-size:medium&qu= ot;><b>Reply-To: </b></span><span style=3D"fon= t-family:'Helvetica'; font-size:medium">CCL Subscribers &am= p;lt;<a href=3D"mailto:chemistry,+= ,ccl.net" target=3D&q= uot;_blank">chemistry,+,ccl.net</a>><br>
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Sent to CCL by: "Krati  Joshi" [kjjulie.joshi[-]= <a href=3D"http://gm= ail.com" target=3D"_blank">gmail.com</a>]<br>
Dear All,<br>
<br>
<br>
I am working on a planner graphene sheet with 24 carbon atoms. I am facing = a problem while performing Bader charge analysis with deMon2k.2.4.1 code. A= ll the time my calculations are terminating with the following error messag= e:<br>
<br>
"ERROR IN SYMDEG"<br>
"Abnormal Program termination in SYMDEG"<br>
<br>
<br>
If anybody can suggest me something in this matter it will be highly oblige= d. Thanks in advance.<br>
<br>
> From<br>
Krati Joshi<br>
CSIR-Central Electrochemical Research Institute, Karaikudi, India<br>=
<a href=3D"http://Email-kjjulie.joshi-at-gmail.com" target=3D&q= uot;_blank">Email-kjjulie.joshi-at-gmail.com</a><br>
<br>
<br>
<br>
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