[Wien] Problem with geometry minimzation

[Saeed Bahramy]

Dear all,

I'm trying to do geometry minimization for  atoms inside a hexagonal  
unitcell. For all atoms, I have set RMT to 2.5 a.u. and the  
minimization has been executed using the following command:
min_lapw -I -j "run_lapw -I -fc 1.0 -ec 0.0001 -i 40"

After few steps, the job stops with the following warning message:
  :WARNING you might have inconsistent Forces/Energies

The forces in the case.scf_mini look like:

                                             
******************************************************
                                            * MULTISECANT MIXING  
OPTIONS                         *
                                            * NFL Limit    
0.100000                               *
                                            * Diag Parm    
0.000500                               *
                                            * Standard Increase/ 
Decrease Bounds                  *
                                            * Plane Wave SQRT Dynamic  
Rescaling                  *
                                            * Max Number of Memory  
Steps    8                    *
                                             
******************************************************

                                      :PLANE:  INTERSTITIAL TOTAL      
16.38294 DISTAN  0.239D-05 %
                                      :CHARG:  CLM CHARGE   TOTAL       
8.54710 DISTAN  0.270D-06 %
                                                 :REDuction and DMIX  
in Broyd:    1.1000    0.2000
                                        :INFO :  Dynamic rescale    
0.718D+00  0.100D+01  0.500D+01
                                                :INFO :  Number of  
Memory Steps    3 Skipping    0
                                :INFO :  Bounds         0.304D-01   
0.200D+00  0.108D+00  0.304D-01
                             :DIRM :  MEMORY 3/8 RESCALE  0.718 RED   
0.983 PRED  0.993 NEXT  0.923
                                           :INFO :  DMIXM and  
Projections     0.304D-01  0.923D+00
                               :DIRP :  |BROYD|= 0.488D-06 |PRATT|=  
0.725D-07 ANGLE=  41.0 DEGREES
                               :DIRB :  |BROYD|= 0.495D-06 |PRATT|=  
0.824D-07 ANGLE=  44.6 DEGREES
                                                                     
MSEC1 MIXING SCHEME WITH 0.030

.....


                                     :ENE  : ********** TOTAL ENERGY  
IN Ry =      -115360.01623084

        TOTAL FORCE IN mRy/a.u. = |F|     Fx              
Fy             Fz        with/without FOR
        :FOR001:   1.ATOM         32.478          0.000           
0.000         32.478 total forces
        :FOR002:   2.ATOM          0.094          0.000           
0.000         -0.094 total forces
        :FOR003:   3.ATOM          0.687          0.000           
0.000          0.687 total forces

                                         TOTAL FORCE WITH RESPECT TO  
GLOBAL CARTESIAN COORDINATES:
        :FCA001:   1.ATOM                         0.000           
0.000         32.478 total forces
        :FCA002:   2.ATOM                         0.000           
0.000         -0.094 total forces
        :FCA003:   3.ATOM                         0.000           
0.000          0.687 total forces

                                         TOTAL FORCE WITH RESPECT TO  
THE GLOBAL COORDINATE SYSTEM:
        :FGL001:   1.ATOM                 0.000000000      
0.000000000    32.478000000 total forces
        :FGL002:   2.ATOM                 0.000000000      
0.000000000    -0.094000000 total forces
        :FGL003:   3.ATOM                 0.000000000      
0.000000000     0.687000000 total forces
  :WARNING you might have inconsistent Forces/Energies

As you can see, the forces on atom #2 and #3 are quite small , The  
only problem is atom #1 on which the total force is rather large.

My initial case.inM is as follows

PORT 2.00 0.35      # PORT/NEWT;  tolf, Initial Trust Radius
0.0 0.0 1.0 1.0   #Atom    1 Generated by pairhess
0.0 0.0 1.0 1.0   #Atom    2 Generated by pairhess
0.0 0.0 1.0 1.0   #Atom    3 Generated by pairhess

I have done additional calculations using NEW1 and NEWT methods, but  
so far no success! No matter what method I use, the total force  
remains as large as ~30 mRy/a.u..

The muffin tins are well separated from each other and there is  
sufficient distance  between them for atomic relaxation.
I'm wondering if somebody know how to fix this problem.

Thanks,
Saeed Bahramy