[Wien] mBJ tauwrong

[tran at theochem.tuwien.ac.at]

This message means that at some points of space, the exact tau is
smaller than tauw (Weizsaecker tau, which is considered as a lower bound
for the exact tau), which in principle should not occur. However, due to
relativistic effects or numerical inaccuracy this can happen, but this
should be of no importance and can be neglected.

F. Tran

On Fri, 5 Feb 2016, Yundi Quan wrote:

> Hi,I'm using WIEN2k_14.2. I ran a mBJ calculation without any error
> messages. However, in the dayfile, there are a few lines (see below) that
> appear in every iteration. I searched the mailinglist and found a few
> threads discussing tauwrong. In one email, it was mentioned that so long as
> tauwrong occurs in first few iterations only, it is probably OK. In my case,
> tauwrong is printed in every iteration. I tried increasing RKMAX, GMAX and
> decreasing R0 but tauwrong seems to persist.  Is there anything that can be
> done to reduce tauwrong?
> 
> 
> 11.516u 0.156s 0:11.70 99.6%    0+0k 0+56464io 0pf+0w
> >   lapw0 -p    (01:16:03) running lapw0 in single mode
>  int:rho,tauw,grho,g2rho  1.263642904812223E-002  7.319011730756878E-003
>   1.923394628650955E-002  1.742959245171807E-002 tauwrong=
>   7.215614396214619E-003
>  int:rho,tauw,grho,g2rho  1.263643204417289E-002  7.319008340095010E-003
>   1.923394411142397E-002  1.742958956124400E-002 tauwrong=
>   7.215617355511785E-003
>  int:rho,tauw,grho,g2rho  1.269755117552406E-002  7.406288759233071E-003
>   1.939502312873800E-002  1.726099988017593E-002 tauwrong=
>   7.110715480360026E-003
>  int:rho,tauw,grho,g2rho  1.269755418056077E-002  7.406285356289287E-003
>   1.939502096809148E-002  1.726099678439634E-002 tauwrong=
>   7.110718613380239E-003
>  int:rho,tauw,grho,g2rho  1.257285604534558E-002  7.433212138438107E-003
>   1.933460174620597E-002  1.750467017473685E-002 tauwrong=
>   7.132599708516582E-003
>  int:rho,tauw,grho,g2rho  1.257285904074272E-002  7.433208775153029E-003
>   1.933459967523619E-002  1.750466686522460E-002 tauwrong=
>   7.132602720463302E-003
>  int:rho,tauw,grho,g2rho  1.226798829689419E-002  7.396964227846937E-003
>   1.905212540162081E-002  1.812458735864070E-002 tauwrong=
>   7.274267817265223E-003
>  int:rho,tauw,grho,g2rho  1.226799126393488E-002  7.396960953489341E-003
>   1.905212348869014E-002  1.812458386008545E-002 tauwrong=
>   7.274270434982417E-003
>  int:rho,tauw,grho,g2rho  1.214199412885582E-002  7.662424173225873E-003
> 
>