[Wien] Minimization NAN

[L. D. Marks]

I suggest that you use the PORT option in the more recent versions of Wien
-- it is somewhat better than the old NEWT.

On Thu, 2 Dec 2004, Leonardo Pisani wrote:

> Dear Wien users,
>
> i am doing optimization for a compound with 3 inequivalent atoms per unit
> cell and 6 total atoms in the  unit cell and it gets stuck after the first
> structure scf-calculation with the following output written in the dayfile
>
>
>    cycle 10    (0/11 to go)
>
> >   stop
> >   mini        (18:57:39)   in pairdis  ----------
>    rr =
>       1.72872325      1.54171275      1.40139508
>       5.18616975      4.62513825     13.24942392
>       5.18616975      1.54171275      1.08695481
>       1.72872325      4.62513825     13.56386419
>       1.72872325      4.62513825      4.58659477
>       5.18616975      1.54171275     10.06422423
>    gg =
>       6.91489300      0.00000000      0.00000000
>       0.00000000      6.16685100      0.00000000
>       0.00000000      0.00000000     14.65081900
>    pp =
>       0.00000000      0.00000000     -0.01732400
>       0.00000000      0.00000000      0.01732400
>       0.00000000      0.00000000      0.02161000
>       0.00000000      0.00000000     -0.02161000
>       0.00000000      0.00000000      0.05043800
>       0.00000000      0.00000000     -0.05043800
>    pos2 =
>       0.25000000      0.25000000 NaN
>       0.75000000      0.75000000      0.90552944
>       0.75000000      0.25000000      0.07566572
>       0.25000000      0.75000000      0.92433428
>       0.25000000      0.75000000      0.31650331
>       0.75000000      0.25000000      0.68349669
>    maxstp:   0.999999990686774
>  iter,iscf,iscft           1           9           1
>  iter,iscf,iscft           1           9           2
>  iter,iscf,iscft           1           9           3
>  iter,iscf,iscft           1           9           4
>  iter,iscf,iscft           1           9           5
>  iter,iscf,iscft           1           9           6
>  iter,iscf,iscft           1           9           7
>  iter,iscf,iscft           1           9           8
>  iter,iscf,iscft           1           9           9
> 0.000u 0.000s 0:00.03 0.0%      0+0k 0+0io 218pf+0w
>
>
>
> If I look inside the outputM file there is no NAN and the last part of it
> looks like:
>
>
>           (nwtmin)  call maxstp
>           (nwtmin)  stpmax =     0.9999999907E+00
>           (nwtmin)  stp    =     0.5043800000E-01
>           (nwtmin)  stpmax =     0.5043799953E-01
>           (nwtmin)  test of xyz convergence :
>           (nwtmin)  test =        0.0575422007
>           (nwtmin)  tolx =        0.0005000000
>           (nwtmin)  move to new position
>           (nwtmin)  new p
>                           1.7287      1.5417      1.3841
>                           5.1862      1.5417      1.1086
>                           1.7287      4.6251      4.6370
>           (nwtmin)  call func
>  in func,nparam           9
>                (func)  call outp
>          781         781         781
>
>    (mini)  ia  ik         F    x(old)    x(new)   delta x
>             1   1   0.00000   1.72872   1.72872   0.00000
>             1   2   0.00000   1.54171   1.54171   0.00000
>             1   3  -0.00866   1.40140   1.38407  -0.01732
>             2   1   0.00000   5.18617   5.18617   0.00000
>             2   2   0.00000   1.54171   1.54171   0.00000
>             2   3   0.01081   1.08695   1.10856   0.02161
>             3   1   0.00000   1.72872   1.72872   0.00000
>             3   2   0.00000   4.62514   4.62514   0.00000
>             3   3   0.02522   4.58659   4.63703   0.05044
>
>  iter, fcn-calls, grad-calls:     1    1    1
> (END)
>
> The inM file is
>
>
> NEWT 0.01           #(NOSE, NEWT, BFGS, MOLD, tolf (a4,f5.2))
>  .0  .0 2.0  .5     # Atom1   (NOSE, MOLD:Masse, delta t, T, nose-frequency)
>  .0  .0 2.0  .5     # Atom2   (NEWT: 1,2,3:delta, 4:eta(1=MOLD))
>  .0  .0 2.0  .5     # Atom3   (BFGS, NEWT: [ 1 || 2 || 3 ] = 0 constraint)
>
>
> and run command is
>
> min_lapw  -i 100 -s 1 -j './run_lapw  -fc 5.0 -p' &
>
> Can anyone tell me what I am missing?
>
> Thanks in advance.
> Leonardo Pisani.
>
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>

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L - marks @ northwestern . edu
http://www.numis.northwestern.edu
-----------------------------------------------