[Wien] mBJ tauwrong

Yundi Quan quanyundi at gmail.com
Fri Feb 5 02:16:56 CET 2016


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
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