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 40 402.00 1min 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 40 402.00 1min IFFT-parameters, enhancement factor, iprint
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