[Wien] inconsistency between lapw1 and mini?

[Veerle Vanhoof]

Dear Wien user,

I think I encountered a small inconsistency between lapw1 and mini. It concerns the test for overlapping spheres.
In one of my calculations mini accepted a structure in which the nearest-neighbor-distance between 2 inequivalent atoms was exactly equal the sum of the muffin-tin-radii of the 2 atoms:

RMT(31)=2.10000 AND RMT(32)=2.10000
SUMS TO 4.20000  LT.  NN-DIST= 4.20000

So, a new scf-cycle was started, but lapw1 refused this same structure due to overlapping spheres.
Is it possible that mini tests for sum {RMT} <= NN-distance  and lapw1 for sum {RMT} < NN-distance ? 

Thanks!
Veerle Vanhoof





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Veerle Vanhoof
  Katholieke Universiteit Leuven
  Instituut voor Kern- en Stralingsfysica
  Celestijnenlaan 200 D
  B-3001 Leuven
  BELGIUM
  Phone: +32 (0)16 32 71 45
  Fax: +32 (0)16 32 79 85
  email: Veerle.Vanhoof at fys.kuleuven.ac.be
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