[Wien] Problems with PORT minimization!

[Timo Jacob]

Hello,

I try to otimize the structure of a 5 layer slab (1x1)  including 3 central Pt 
layers and an oxygen layer at each surface.
For my calculations I use an energy cutoff of 15 Ry (for an initial structure 
optimization) and the central Pt layer is fixed during the geometry 
optimization.
Using the PORT option with the *.inM input attached below, 
the total energy mostly decreases but the forces seem to converge to finite 
numbers
:FOR002 -38.535
:FOR003  16.344
and after 3-4 geometry iterations with same forces the geometry optimization 
stops with stop_forces_small. However, *.outputM contains the line 
****false convergence*****.

Any suggestions?

Thanks in advance.

------------- *.inM -------------
PORT 2.0
0 0 0 1.0
1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0
----------------------------------

------------ *.in1 ---------------
WFFIL        (WFPRI, SUPWF)
  3.900000   10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
 -.22515   6   0      global e-param with N other choices, napw 
 0   -0.407     0.000 CONT 1 
 1   -0.226     0.000 CONT 1 
 1   -3.803     0.000 CONT 1 
 2   -0.167     0.000 CONT 1 
 3   -0.176     0.000 CONT 1 
 3   -4.858     0.000 CONT 1 
 -.22515   7   0      global e-param with N other choices, napw 
 0   -0.452     0.000 CONT 1 
 1   -0.283     0.000 CONT 1 
 1   -3.872     0.000 CONT 1 
 2   -0.240     0.000 CONT 1 
 2   -1.471     0.000 CONT 1 
 3   -0.212     0.000 CONT 1 
 3   -4.930     0.000 CONT 1 
 -.22515   3   0      global e-param with N other choices, napw 
 0   -0.367     0.000 CONT 1 
 0   -1.468     0.000 CONT 1 
 1   -0.292     0.000 CONT 1 
K-VECTORS FROM UNIT:4   -9.0       2.5      emin/emax window
----------------------------------


-- 
Dr. Timo Jacob                       Phone : ++49-30-8413 4816
Fritz-Haber-Institut                   Fax   : ++49-30-8413 4701
    der Max-Planck-Gesellschaft
Faradayweg 4-6                      e-mail: jacob at fhi-berlin.mpg.de
D-14 195 Berlin-Dahlem           Germany
----------------------------------------------------------------------
              WWW: http://www.fhi-berlin.mpg.de/th/th.html