[Wien] Minimization NAN

[Leonardo Pisani]

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.