[Wien] LAPW2 crashed

[Peter Blaha]

Your struct file is certainly not ok !

First, I wonder why you have quite small sphere-radii. Does it come from setrmt ?


Second: In WIEN2k you should give atomic positions with full precision:

ATOM  -1: X=0.33334000 Y=0.66667000 Z=0.43957000
           MULT= 1          ISPLIT= 8
Cu         NPT=  781  R0=0.00005000 RMT=   1.78      Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.16667000 Y=0.33334000 Z=0.18958000
           MULT= 1          ISPLIT= 8
Ga         NPT=  781  R0=0.00005000 RMT=   1.68      Z: 31.0

The x,y positions are "exact" numbers as 1/3, 1/6, ... and you really
have to put x=0.33333333   or Y=0.66666667

For sure your structure has then a lot of symmetry and "equivalent" atoms.


-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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