[Wien] Problem of mini

[yulihua-wh at sohu.com]

I can't attach case.outputM file, because this file is too big. 

In the end of this file:
   maxstp:  0.999999990686774254
          (nwtmin)  stpmax =     0.9999999907E+00
          (nwtmin)  stp    =     0.8982189284E-04
          (nwtmin)  stpmax =     0.8982189200E-04
          (nwtmin)  test of xyz convergence : 
          (nwtmin)  test =        0.0001555761
          (nwtmin)  tolx =        0.0005000000
          (nwtmin)  move to new position
          (nwtmin)  new p
                          3.5801      3.5801      3.5801
                          0.0000      0.0000      0.0000
                          0.0000      3.5801      3.5801
                          5.3375      5.3375      1.8227
          (nwtmin)  call func
 in func,nparam 12
               (func)  ifnc:  13  ipos:  12
  ERROR: ifnc > ipos 


In addition, I use older wien2k_03 without PORT option. Maybe, I should use the wien2k_04.

Yu lihua






> 
> If you are trying to do a minimization, I would strongly suggest that you
> use the PORT option (in the current Wien) since this is much more robust
> than the older Wien NEWT version, and in general should be several (or
> more) times faster.
> 
> It is not obvious what the error is due to. The case.inM just gives
> some data about parameters used in the minimization. The relevant file to
> diagnose problems with mini is case.outputM. I suggest that you read this
> file, change to PORT then try again. If something is still not right
> attach the case.outputM file to an email.
> 
> 
> On Mon, 26 Jul 2004 yulihua-wh at sohu.com wrote:
> 
> > Dear WIEN2k users,
> >
> > I got the error in mini.error file:
> >   'FUNC' -  stop_ifnc_gt_ipo
> > and the mini stop. I don't know what this mean.
> > I use command line:
> > min -NI -i 999 -j 'run_lapw -I -fc 0.05 -i 88'
> >
> > In case.inM:
> > NEWT 0.1           #(NOSE, NEWT, BFGS, MOLD, tolf (a4,f5.2))
> > 0.3 0.3 0.3 0.8    # Atom1   (NOSE, MOLD:Masse, delta t, T, nose-frequency)
> > 0.3 0.3 0.3 0.8    # Atom2   (NEWT: 1,2,3:delta, 4:eta(1=MOLD))
> > 0.3 0.3 0.3 0.8    # Atom3   (BFGS, NEWT: [ 1 || 2 || 3 ] = 0 constraint)
> >
> >  Sincerely,
> >  Yu Lihua
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> 
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