[Wien] -ec and -cc convergence options

[Xavier Rocquefelte]

If I do not say something wrong, this behavior is expected. The wien 
code need few (3 if I remember) successive converged cycles to stop.
Best regards

Xavier

Xavier Rocquefelte
Institut des Matériaux Jean Rouxel
Nantes, France

Victor Shaposhnikov a écrit:

>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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