[Wien] mini

[Michael Gurnett]

No, I still have loads of iterations left over. i checked FGl instead with
the result

:FGL001:   1.ATOM                        -0.107
 0.005         -0.221
:FGL002:   2.ATOM                         0.355          0.114
0.268
:FGL003:   3.ATOM                         0.166          0.069
0.734
:FGL004:   4.ATOM                         0.101         -0.030
0.097
:FGL005:   5.ATOM                         0.292          0.000
0.012
:FGL006:
                        -0.115         -0.085         -0.361
:FGL007:   7.ATOM                        -1.557         -0.312
0.371
:FGL008:
                        -1.909         -0.361         -0.362
:FGL009:   9.ATOM                        -0.669          0.029
1.297
:FGL010:  10.ATOM                         0.124          0.230
0.257
:FGL011:  11.ATOM                         0.093          0.237
0.102
:FGL012:  12.ATOM                         0.219
 0.258         -0.148
:FGL013:  13.ATOM                         0.350
 0.032         -0.674
:FGL014:  14.ATOM                         0.699          0.162
0.763
:FGL015:  15.ATOM                         0.911         -0.011
1.062
:FGL016:  16.ATOM
                0.171         -0.185         -0.442
:FGL017:
                        -0.119         -0.245         -0.428
:FGL018:
                        -0.067         -0.218         -0.503
:FGL019:  19.ATOM                         0.608
 0.045         -1.055
:FGL020:  20.ATOM                         0.727          0.099
0.728
:FGL021:  21.ATOM                         0.960         -0.055
1.051
:FGL022:  22.ATOM                        -0.066         -0.168
0.198
:FGL023:  23.ATOM                        -0.095         -0.176
0.154
:FGL024:  24.ATOM                        -0.251         -0.201
0.185
:FGL025:
                        -0.229         -0.043         -0.187
:FGL026:  26.ATOM                         0.501          0.072
0.434
:FGL027:  27.ATOM                         0.180         -0.026
1.169
:FGL028:  28.ATOM                         0.087
 0.200         -0.238
:FGL029:  29.ATOM                        -0.015
 0.182         -0.250
:FGL030:  30.ATOM                         0.087
 0.198         -0.288
:FGL031:  31.ATOM                         0.110
 0.102         -0.888
:FGL032:  32.ATOM                         0.297          0.117
0.716
:FGL033:  33.ATOM                         0.208          0.057
0.903
:FGL034:
                        -1.600         -0.318         -1.031
:FGL035:  35.ATOM                        -0.784          0.091
0.847


None of this atoms with larger than abs(1)  forces are constrained in
anyway. I saw also that min_lapw has had a bit of an update. What's been
changed.

Mick
----- Original Message ----- 
From: "Jorissen Kevin" <Kevin.Jorissen at ua.ac.be>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, February 12, 2004 11:17 AM
Subject: RE: [Wien] mini


> You're sure there's no 'obvious' answer, like the maximum number of
iterations ('min -i xx') has been reached, or the remaining force is in a
component for which you put the corresponding parameter in case.inM to zero
(remember, mini uses the :FGL and not :FOR), ...
> There is some tolerance parameter inside mini that has been discussed on
the ML some time ago, but I don't remember what it was.  Maybe you'll be
able to find it in the archives.
>
> Kevin.
>
>
> -----Oorspronkelijk bericht----- 
> Van: Michael Gurnett [mailto:michael.gurnett at kau.se]
> Verzonden: wo 2/11/2004 8:49
> Aan: wien at zeus.theochem.tuwien.ac.at
> CC:
> Onderwerp: [Wien] mini
>
>
> I was wondering why is mini stopping telling me mini is complete when I
have forces left at 1.8. I'm using an fc of 0.5. What are the stop criteria
anc can I change them. I need to fix this as I seem to have a slight
asymmetry in the structure which has not been reported previously (they let
all forces relax tu inder 0.7 Ryd).
>
> Best wishes
>
> Michael
>
>