[ase-users] Relaxation of structure

[Oscar Xavier Guerrero]

Hello,

It's impossible to know where this list is coming from without knowing what
the script does. Can you attach the script?



Le lun. 13 août 2018 à 13:16, Abid Channa via ase-users <
ase-users at listserv.fysik.dtu.dk> a écrit :

> Hello ASE users,
>
> I am relaxing my structure and it fully optimised according to my choice.
> After giving my script I am getting  False some thing like below and then
> it start
>
> -bash-4.2$ python relax.py
> [False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False,
> False, False, False, False, False, False, False, False, False, False, False]
>
>                 Step[ FC]     Time          Energy          fmax
>
> *Force-consistent energies used in optimization.
>
> BFGSLineSearch:    0[  0] 16:09:40       25.143031*       1.9155
>
> BFGSLineSearch:    1[  1] 16:09:40       23.464833*       0.5100
>
> BFGSLineSearch:    2[  2] 16:09:40       23.283974*       0.4838
>
> BFGSLineSearch:    3[  3] 16:09:40       23.171580*       0.0858
>
> BFGSLineSearch:    4[  4] 16:09:40       23.112214*       0.0767
>
> BFGSLineSearch:    5[  5] 16:09:41       23.092067*       0.0710
>
> BFGSLineSearch:    6[  6] 16:09:41       23.079306*       0.0298
>
> BFGSLineSearch:    7[  7] 16:09:41       23.073434*       0.0230
>
> BFGSLineSearch:    8[  8] 16:09:41       23.069540*       0.0267
>
> BFGSLineSearch:    9[  9] 16:09:41       23.067205*       0.0181
>
> BFGSLineSearch:   10[ 10] 16:09:41       23.065940*       0.0104
>
> BFGSLineSearch:   11[ 11] 16:09:42       23.065366*       0.0080
>
> BFGSLineSearch:   12[ 12] 16:09:42       23.064974*       0.0093
>
> BFGSLineSearch:   13[ 13] 16:09:42       23.064721*       0.0080
>
> BFGSLineSearch:   14[ 14] 16:09:42       23.064599*       0.0047
>
> BFGSLineSearch:   15[ 15] 16:09:42       23.064538*       0.0024
>
> BFGSLineSearch:   16[ 17] 16:09:42       23.064473*       0.0029
>
> BFGSLineSearch:   17[ 19] 16:09:43       23.064396*       0.0020
>
> BFGSLineSearch:   18[ 21] 16:09:43       23.064344*       0.0020
>
> BFGSLineSearch:   19[ 23] 16:09:43       23.064317*       0.0019
>
> BFGSLineSearch:   20[ 25] 16:09:43       23.064292*       0.0020
>
> BFGSLineSearch:   21[ 27] 16:09:44       23.064284*       0.0014
>
> BFGSLineSearch:   22[ 29] 16:09:44       23.064281*       0.0010
>
> BFGSLineSearch:   23[ 31] 16:09:44       23.064279*       0.0012
>
> BFGSLineSearch:   24[ 33] 16:09:44       23.064277*       0.0004
>
> Could some one explain what is this ? Is this for periodic boundary
> conditions but I have already described in script pbc as fixed like
> pbc=True
>
> Best,
>
>
> *_________________________________**                    ABID ALI *
>
>
> PhD (Marie Curie-ITN) Fellow
> Theoretical Chemistry
> Dunhagi 3, VR-II1,
> Science Institute, 107 Reykjavik
> University of Iceland.
> Mobile : +3547835935
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
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