[Wien] AFM calculation for NiO

Ye Zhu zhuy6 at univmail.cis.mcmaster.ca
Tue Oct 28 21:29:31 CET 2003


Many thanks for all information about NiO structure. I am trying AFM
calculation now. However, there is always an error in "x afminput -up"
as shown below:           

NO MATCH: atoms  3/  3   L=  0   M=  0   0.117480272E+01
  0.143794146E+01
 Do you want them to be identical ? (y/n)
Now checking the K-vectors:
forrtl: error (72): floating overflow
   0: __FINI_00_remove_gp_range [0x3ff81a6de38]
   1: __FINI_00_remove_gp_range [0x3ff81a76a20]
   2: __FINI_00_remove_gp_range [0x3ff800d59a0]
   3: __FINI_00_remove_gp_range [0x3ff80249ae4]
   4: __FINI_00_remove_gp_range [0x3ff80249094]
   5: __FINI_00_remove_gp_range [0x3ff80272630]
   6: afminput_ [afminput.f: 350, 0x1200057c0]
   7: main [for_main.c: 203, 0x120006ddc]
   8: __start [0x120002238]
Abort process
0.02u 0.02s 0:00 50% 0+4k 3+5io 0pf+0w

Does anyone know what this error mean? Thanks a lot.



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