[Wien] energy in SCF NOT CONVERGED

[Gavin Abo]

It appears that your calculation reached the default maximum number of 
iterations (40), so it stopped.   If the calculation is not divergent, 
you can run more scf iterations until the convergence criteria is met:

run_lapw -NI -i 80

Options to continue and/or change the max. number of iterations
  "-NI" continues the calculation
"-i 80" changes the maximum number of iterations to 80

On 1/17/2013 6:20 PM, yu li wrote:
> Hi, Everybody,
>
> When I did the calculation using wien2k, it is stoped. The part of 
> dayfile is as follow.
> ******
>     cycle 40 (2013??01??17???????18:40:49 CST) (1/60 to go)
>
> >   lapw0 (18:40:49) 71.8u 0.8s 1:12.92 99.6% 0+0k 0+66936io 0pf+0w
> >   lapw1  -c (18:42:02) 1871.0u 4.9s 31:22.43 99.6% 0+0k 0+930176io 
> 0pf+0w
> >   lapw2 -c (19:13:25)  WARNING: EF not accurate, new 
> emin,emax,NE-min,NE-max -0.105967616098109
>  -0.105967609048475        139.499982741682  139.500047022659
> 42.6u 3.2s 0:46.05 99.6% 0+0k 0+95960io 0pf+0w
> >   lcore(19:14:11) 0.2u 0.0s 0:00.30 96.6% 0+0k 0+2528io 0pf+0w
> >   mixer(19:14:11) 1.8u 0.7s 0:02.58 99.2% 0+0k 0+102440io 0pf+0w
> :ENERGY convergence:  0 0.001 .0234637450000000
> :CHARGE convergence:  0 0.0000 .9871936
> ec cc and fc_conv 0 1 1
>
> >   energy in SCF NOT CONVERGED
>
> >   stop
> *******************************
>
> Can you tell me what is wrong?
>
> Thank you in advance!
>
>

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