[Wien] lapw0 in mBJ

[Peter Blaha]

Are you using the latest version and have read all related 
questions/answers about mBJ in the mailing list ?

If yes, then how far does it come ??
Check case.output0. Could it do the xc-fit for some atoms and hangs in the
interstital or already at the U-atom?
Any messages in the case.dayfile or STDOUT ?

We had some problems with root-finding in particular for heavy elements 
near the nucleus, but there were a couple of improvements in these routines.
But maybe for U more work is needed....

If you cannot solve it, send me the struct file + short description of 
the details (k-mesh, spin, inputs,..) (private email) and I'll try it.


On 05/06/2013 04:14 PM, Parker, David S. wrote:
> Has anyone else encountered a problem with lapw0 in running modified Becke Johnson potential calculations? I am looking at UO2, have run a regular GGA scf cycle, but after following carefully the procedure in the user's guide x lapw0 –grr runs properly in a couple seconds but the regular "x lapw0" just sits there, bot running even after a full minute. I attach case.in0 and case.in0_grr.  Thanks, David Parker
>
> in0
>
> TOT   28    (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)
> R2V      IFFT      (R2V)
>    40  40  40    2.00  1    min IFFT-parameters, enhancement factor, iprint
>
> in0_grr
>
> TOT   50    (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)
> R2V      IFFT      (R2V)
>    40  40  40    2.00  1    min IFFT-parameters, enhancement factor, iprint
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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