Re: [Wien] What RKmax and k-points I should take for the system LiGaTe2?

It was just mentioned 2 days ago on the mailing list: The total energy :ENE is usually NOT a good criterion for a convergence test, as it is most of the time NOT necessary to converge this number to mRy. a) You have to consider your RMTs of Li, Ga and Te and calculate the "effective RKMAX"

Re: [Wien] using wien2k on shared Lustre file system

Bluntly, the system administrators did their tests wrong. Wien2k does not do extensive data exchange, i.e. use the file system as virtual memory. I suspect that they did some simple test on a bulk system with many k-point, not using SCRATCH, then incorrectly extrapolated. (They might also have

Re: [Wien] query for -hf with lapw2 for properties

I convinced for band structure, thanks Sir! for k-mesh: No!! I am using same k-mesh as used in scf.on saved pbe_scf > inithf (2x2x2 mesh) > run_kgen (2x2x2 mesh)> run_lapw ... -hf and then DOS> optic> band. On Tuesday 20 February 2018, 2:17:59 PM IST, wrote:

Re: [Wien] query for -hf with lapw2 for properties

Hi, For band structure: the error message about the QTL stuff is important only if you are interested in showing also the character of the bands in the plot. If this is the case then, execute run_bandplothf_lapw with "-qtl": run_bandplothf_lapw -p -qtl. For optics: Are you using a different

Re: [Wien] query for -hf with lapw2 for properties

Dear F. Tran Sir, I followed your advice and I calculated the properties in this order: DOSS, optical and band structure.for DOS I do not see any problem now. I also see the band structure seems calculated but with an error message and I am getting error for optical prop and the error message

[Wien] What RKmax and k-points I should take for the system LiGaTe2?

Respected Wien2k user, This is my first email to the mailing list. I am doing DFT calculations for LiGaTe2. As per FAQ of Wien2k for a system having Li, RKmax 4.5 is enough: http://susi.theochem.tuwien.ac .at/reg_user/faq/rkmax.html I wanted to optimize this value and performed  optimization