WARNING : did not converge in ot_eigensolver

[Conrad]

Dear Rieska,

I think part of the trouble here is that you're trying to converge your 
outer scf loop to 1.0E-10, but your inner loop to the deafult 1.0E-5.

Adding EPS_SCF 1.0E-10 to the SCF section is probably more in line with 
what you're wanting to do.


Best wishes,
Conrad

On Monday, March 21, 2016 at 4:44:08 AM UTC, Rieska Amilia wrote:
>
> i wanna ask something.. please help me,,,,
>
>
> this is my toruble
>
>
> outer SCF iter = 1001 RMS gradient =   0.10E-06 energy =        
> -77.8024999185
> *  outer SCF loop FAILED to converge after 1001 iterations or 2708 steps*
>
>   
>   Eigenvalues of the occupied subspace spin            1
>   and           20  added MO eigenvalues
>  ---------------------------------------------
>  Fermi Energy [eV] :    1.500838
>   
>   Lowest Eigenvalues of the unoccupied subspace spin            1
>  -----------------------------------------------------
> * WARNING : did not converge in ot_eigensolver*
>  number of iterations         5999  exceeded maximum
>  current gradient / target gradient   5.4773656935755210E-005  /    
> 1.0000000000000000E-010
>        0.17441156
>
>
> what should i do with my warning?this is my .inp and .out also...
> best regards,
> rieska amilia
>
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