[Pw_forum] linmin error#2

mutombo mutombo at fzu.cz
Wed Jan 15 12:32:12 CET 2003


Hello,
Can someone tell me what is wrong? I am trying to relax a Si(111) slab .The
code stopped suddenly when searching for  a next position. Below is a part of
the output file:
...
convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.00001129    0.20701935   -0.25959104
     atom   2 type  1   force =    -0.00030341    0.11931099   -0.27967793
     atom   3 type  1   force =    -0.00424617    0.04599481  -25.20392513
     atom   4 type  1   force =     0.00114704   -0.19525276   24.40961533
     atom   5 type  1   force =     0.00444265   -0.06459323   -0.00001344
     atom   6 type  1   force =    -0.00526230    0.05333743    0.04068551
     atom   7 type  1   force =     0.00569425    0.02267289  -24.56861329
     atom   8 type  1   force =     0.00297920   -0.00070163   25.18973657
     atom   9 type  1   force =    -0.00072625   -0.16743179    0.64279784
     atom  10 type  2   force =    -0.00371372   -0.02035606    0.02898557

     Total force =   101.548839     Total SCF correction =     0.000638
     searching for next position (pslinmin)...
     Eold  =    -60.65963916
     Etot  =    -40.45408960
     DEold =     -0.66033281
     DEtot =    -49.69400583
     linmin: 3rd order interpolation

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     from linmin : error #         2
     unexpected error
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Regards,
                                             Pingo








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