[Pw_forum] Request

[Eyvaz Isaev]

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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