Just one additional note:
The convergence criteria depend a bit on two things:
1) What accuracy you like. Eg. or a magnetic moment with 3 digits after
the comma, a very good -cc is necessary. Just for a DOS neither -ec nor
-cc need to be particular small.
2) What systems you calculate. Small systems with light elements and
maybe insulating can be converged VERy well and in order to find a
minimum of a soft material -ec 0.000001 might be necessary. On the other
hand, a hard material and in particular heavier elements and larger
(metallic) unit cells, -ec 0.0001 could be the limit which is reachable
(and necessary). Similar arguments hold for -cc ....
Am 27.12.2022 um 10:49 schrieb Hülya Gürçay:
Dear Wien2k users ,
I'm a beginner at WIEN2k, a graduate student in physics.
I watched Peter Blaha's TiC sample video. In the video, energy
convergence is selected in scf calculations and its value is 0.0001 ,
charge convergence is selected in the user manual and its value is 0.0001 .
My first question; Should I write runsp_lapw *-cc 0.0001 -ec 0.00001* in
optimize.job file?
My second question; In scf calculations should I choose both -ec and -cc?
My third question; Should I use the same -ec -cc values in the
optimization and scf calculations?
Thanks in advance
Best regards,
Hülya Gürçay
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