[Pw_forum] Request

[yabraham2 at gmail.com]

Sent from my LG phone

Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:

>Dear Kaloni,
>
>You can correct it if you read  an answer given ONLY yesterday.
>
>Please also use correct subject name , as "Request" or "NEB calculations", etc. 
>does not reflect a real problem. This one requested many times, but ...
>
>Bests,
>Eyvaz.
>-------------------------------------------------------------------
>Prof. Eyvaz Isaev, 
>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
>Sweden 
>
>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
>Russia, 
>
>isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
>
>
>________________________________
>From: Thaneshwor Kaloni <tkaloni at gmail.com>
>To: pw_forum at pwscf.org
>Sent: Sun, December 19, 2010 9:51:23 AM
>Subject: [Pw_forum] Request
>
>Dear All,
>
>I am doping Indium on graphene having 8 atom per unit cell.
>When i am running scf, I am getting error as follows.
>Can anyone tell me the reason how I can correct it ?
>
>Yours Sincerely
>
>Thaneshwor Kaloni
>S N Bose kolkata
>India
>
>
>   total energy              =     -84.77491243 Ry
>     Harris-Foulkes estimate   =     -84.77418035 Ry
>     estimated scf accuracy    <       0.00256499 Ry
>
>     total magnetization       =     0.36 Bohr mag/cell
>     absolute magnetization    =     0.38 Bohr mag/cell
>
>     iteration #  7     ecut=    40.00 Ry     beta=0.30
>     Davidson diagonalization with overlap
>     ethr =  8.27E-06,  avg # of iterations =  3.5
>
>     negative rho (up, down):  0.441E-04 0.632E-04
>
>     total cpu time spent up to now is    129.30 secs
>
>     total energy              =     -84.77550699 Ry
>     Harris-Foulkes estimate   =     -84.77522190 Ry
>     estimated scf accuracy    <       0.00184899 Ry
>
>     total magnetization       =     0.30 Bohr mag/cell
>     absolute magnetization    =     0.32 Bohr mag/cell
>
>     iteration #  8     ecut=    40.00 Ry     beta=0.30
>     Davidson diagonalization with overlap
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from cdiaghg : error #       102
>     diagonalization (ZHEGV*) failed
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     stopping ...
>
>
>
>-- 
>Thaneshwor P Kaloni
>
>
>      
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