[Wien] -ec and -cc convergence options

Victor Shaposhnikov victor at fis.ua.pt
Wed Aug 20 11:35:46 CEST 2003


Dear WIEN users,

I've  found  strange  behavior of -ec and -cc convergence options. For
example, if I run job as "run -ec 0.0001", the end of day-file is:
    cycle 7
:ENERGY convergence:  0 0.0001 .0001875000000000
:CHARGE convergence:  0 0 .0075652
    cycle 8
:ENERGY convergence:  1 0.0001 .0000430000000000
:CHARGE convergence:  0 0 .0034162
    cycle 9
    stop

But, when I run job as "run -cc 0.0001", day-file finished like this:
    cycle 12
:ENERGY convergence:  0 0 .0000500000000000
:CHARGE convergence:  0 0.0001 .0001357
    cycle 13
:ENERGY convergence:  0 0 .0000610000000000
:CHARGE convergence:  0 0.0001 .0000079
    cycle 14
:ENERGY convergence:  0 0 .0000685000000000
:CHARGE convergence:  0 0.0001 .0000136
    cycle 15
:ENERGY convergence:  0 0 .0000950000000000
:CHARGE convergence:  0 0.0001 .0000432
    cycle 16
:ENERGY convergence:  0 0 .0000590000000000
:CHARGE convergence:  1 0.0001 -.0000562
    cycle 17
    stop

But  it  should  finish  at  cycle  14,  because charge convergence is
already reached. Is there a bug in the run_lapw script?

Best regards,
Victor 




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