[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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