Dear All,<br><br>I am doping Indium on graphene having 8 atom per unit cell.<br>When i am running scf, I am getting error as follows.<br>Can anyone tell me the reason how I can correct it ?<br><br>Yours Sincerely<br><br>Thaneshwor Kaloni<br>
S N Bose kolkata<br>India<br><br><br>   total energy              =     -84.77491243 Ry<br>     Harris-Foulkes estimate   =     -84.77418035 Ry<br>     estimated scf accuracy    <       0.00256499 Ry<br><br>     total magnetization       =     0.36 Bohr mag/cell<br>
     absolute magnetization    =     0.38 Bohr mag/cell<br><br>     iteration #  7     ecut=    40.00 Ry     beta=0.30<br>     Davidson diagonalization with overlap<br>     ethr =  8.27E-06,  avg # of iterations =  3.5<br>
<br>     negative rho (up, down):  0.441E-04 0.632E-04<br><br>     total cpu time spent up to now is    129.30 secs<br><br>     total energy              =     -84.77550699 Ry<br>     Harris-Foulkes estimate   =     -84.77522190 Ry<br>
     estimated scf accuracy    <       0.00184899 Ry<br><br>     total magnetization       =     0.30 Bohr mag/cell<br>     absolute magnetization    =     0.32 Bohr mag/cell<br><br>     iteration #  8     ecut=    40.00 Ry     beta=0.30<br>
     Davidson diagonalization with overlap<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from cdiaghg : error #       102<br>     diagonalization (ZHEGV*) failed<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>     stopping ...<br><br><br clear="all"><br>-- <br>Thaneshwor P Kaloni<br><br><br>