[Wien] Question about TiC / -ec and -cc

[Peter Blaha]

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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