[Wien] Wien2k_18.2: Error (bug) in min_lapw !?

Wanderson Lobato Ferreira wlferreira at usp.br
Wed Mar 6 19:16:25 CET 2019


Dear users, I have performed successful minimizations, but I have faced
this problem with a specific system:
-------------------------------------------------------------------------------------------------------
*.... bla, bla, bla bla*

LAPW2 - FERMI; weights written
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 SUMPARA END
 CORE  END
 MIXER END
ec cc and fc_conv 1 1 1

>   stop
*>>  (mini) arrived at end -> exit*
*Fallback to compatibility mode with "old" save_lapw*
*broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files saved under case_2*
*cp: cannot stat 'new_super.clmsum': No such file or directory*
*clmextrapol_lapw did not extrapolate new density because of missing
case.rsp*
 LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPW2 - FERMI; weights written
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 SUMPARA END
 CORE  END
 MIXER END
ec cc and fc_conv 1 1 0
in cycle 2    ETEST: 0   CTEST: 0

*#bla, bla, bla bla...*

in cycle 41    ETEST: .0000137100000000   CTEST: .0097762
 LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPW2 - FERMI; weights written
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 SUMPARA END
 CORE  END
 MIXER END
ec cc and fc_conv 1 1 0
*in cycle 42    ETEST: .0000174350000000   CTEST: .0057861*
* LAPW0 END*
*bc: Command not found.*
*(standard_in) 1: syntax error*
*(standard_in) 1: syntax error*
*(standard_in) 1: syntax error*
*set: Subscript out of range.*
*test: Subscript out of range.*
*>>> (min_lapw) status after run_lapw -fc 0.5 -p -I -i 100\: 1 -> exit*
-----------------------------------------------------------------------------------------------
Regards.
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