[Pw_forum] Request

[Thaneshwor Kaloni]

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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