[Wien] energy in SCF NOT CONVERGED

[Stefaan Cottenier]

> I made a calculation but as you can see below, the energy in SCF has NOT
> CONVERGED. In addition, I have no error message.
> 
> How can I finished my calculations?

You reached the default maximum of 40 iterations. Just re-issue your 
run(sp)_lapw command with as extra switch -NI. This continues where you 
stopped, for another 40 iterations.

If you know in advance you might need more than 40 iterations, you can 
use the -i xxx switch, where xxx is the upper limit for the number of 
iteration.

Stefaan





> Successfully completed.
> 
> Resource usage summary:
> 
>     CPU time   :   3481.45 sec.
>     Max Memory :       665 MB
>     Max Swap   :      1087 MB
> 
>     Max Processes  :        19
> 
> The output (if any) follows:
> 
> nodes for this job: compute-1-3.local compute-1-3.local compute-1-3.local
> compute-1-3.local
> number of processors: 4
> ec cc and fc_conv 0 1 1
> in cycle 2    ETEST: 0   CTEST: 0
> ec cc and fc_conv 0 1 1
> in cycle 3    ETEST: 0   CTEST: 0
> ec cc and fc_conv 0 1 1
> in cycle 4    ETEST: .2538850600000000   CTEST: .1499676
> ec cc and fc_conv 0 1 1
> in cycle 5    ETEST: .3949637800000000   CTEST: .1055615
> ec cc and fc_conv 0 1 1
> in cycle 6    ETEST: .1431674550000000   CTEST: .0828324
> ec cc and fc_conv 0 1 1
> in cycle 7    ETEST: .0545498300000000   CTEST: .0312221
> ec cc and fc_conv 0 1 1
> in cycle 8    ETEST: .0269059500000000   CTEST: .0184549
> ec cc and fc_conv 0 1 1
> in cycle 9    ETEST: .0065299400000000   CTEST: .0146156
> ec cc and fc_conv 0 1 1
> in cycle 10    ETEST: .0236415300000000   CTEST: .0286171
> ec cc and fc_conv 0 1 1
> in cycle 11    ETEST: .0105661450000000   CTEST: .0167690
> ec cc and fc_conv 0 1 1
> in cycle 12    ETEST: .0166130600000000   CTEST: .0117056
> ec cc and fc_conv 0 1 1
> in cycle 13    ETEST: .0112141250000000   CTEST: .0223832
> ec cc and fc_conv 0 1 1
> in cycle 14    ETEST: .0031142350000000   CTEST: .0213684
> ec cc and fc_conv 0 1 1
> in cycle 15    ETEST: .0003278500000000   CTEST: .0102919
> ec cc and fc_conv 0 1 1
> in cycle 16    ETEST: .0195015500000000   CTEST: .0140471
> ec cc and fc_conv 0 1 1
> in cycle 17    ETEST: .0098679850000000   CTEST: .0132639
> ec cc and fc_conv 0 1 1
> in cycle 18    ETEST: .0015576250000000   CTEST: .0138250
> ec cc and fc_conv 0 1 1
> in cycle 19    ETEST: .0331346750000000   CTEST: .0238835
> ec cc and fc_conv 0 1 1
> in cycle 20    ETEST: .0170239000000000   CTEST: .0236287
> ec cc and fc_conv 0 1 1
> in cycle 21    ETEST: .0020588350000000   CTEST: .0196128
> ec cc and fc_conv 0 1 1
> in cycle 22    ETEST: .0017414600000000   CTEST: .0187915
> ec cc and fc_conv 0 1 1
> in cycle 23    ETEST: .0051934250000000   CTEST: .0190957
> ec cc and fc_conv 0 1 1
> in cycle 24    ETEST: .0040466050000000   CTEST: .0215706
> ec cc and fc_conv 0 1 1
> in cycle 25    ETEST: .0031422000000000   CTEST: .0202553
> ec cc and fc_conv 0 1 1
> in cycle 26    ETEST: .0023938850000000   CTEST: .0149063
> ec cc and fc_conv 0 1 1
> in cycle 27    ETEST: .0055026900000000   CTEST: .0205521
> ec cc and fc_conv 0 1 1
> in cycle 28    ETEST: .0092322350000000   CTEST: .0045446
> ec cc and fc_conv 0 1 1
> in cycle 29    ETEST: .0036653800000000   CTEST: .0157555
> ec cc and fc_conv 0 1 1
> in cycle 30    ETEST: .0004012850000000   CTEST: .0033596
> ec cc and fc_conv 0 1 1
> in cycle 31    ETEST: .0026953050000000   CTEST: .0175578
> ec cc and fc_conv 0 1 1
> in cycle 32    ETEST: .0014866400000000   CTEST: .0107719
> ec cc and fc_conv 0 1 1
> in cycle 33    ETEST: .0010536050000000   CTEST: .0100770
> ec cc and fc_conv 0 1 1
> in cycle 34    ETEST: .0029429100000000   CTEST: .0052172
> ec cc and fc_conv 0 1 1
> in cycle 35    ETEST: .0018764950000000   CTEST: .0059568
> ec cc and fc_conv 0 1 1
> in cycle 36    ETEST: .0002611800000000   CTEST: .0034169
> ec cc and fc_conv 0 1 1
> in cycle 37    ETEST: .0018980000000000   CTEST: .0052484
> ec cc and fc_conv 0 1 1
> in cycle 38    ETEST: .0008328100000000   CTEST: .0029053
> ec cc and fc_conv 0 1 1
> in cycle 39    ETEST: .0002176200000000   CTEST: .0035803
> ec cc and fc_conv 0 1 1
> in cycle 40    ETEST: .0005906400000000   CTEST: .0000895
> ec cc and fc_conv 0 1 1
> 
>> ;   energy in SCF NOT CONVERGED
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-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be