[Wien] energy in SCF NOT CONVERGED

[celhin]

Dear Wien users,

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?

Best regards,
Céline Hin.




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