[Wien] energy in SCF NOT CONVERGED

[Peter Blaha]

It seems your calculation is not converging.
 >> :CHARGE convergence:  0 0.0000 .9871936

But check it:   grep :DIS case.scf

The next hint comes from:
 >> >   lapw2 -c (19:13:25)  WARNING: EF not accurate, new
 >> emin,emax,NE-min,NE-max -0.105967616098109

Did it occur more often ?

If yes, you have to change something with your k-points of FERMI method.

Either use more k-points (we don't know how many you used and whether 
your system is big/small; metallic/insulator, ....)
or a broadening method (TEMPS  0.006) in case.in2

On 01/18/2013 06:53 AM, Gavin Abo wrote:
> 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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