[Wien] lapw1.error in atomic energy calculation
lin zhou
mmdmm1977 at yahoo.com.cn
Fri Oct 15 05:18:19 CEST 2004
Dear all:
When I caculate the atomic energy with FLAPW, there is error information in Lapw1as follow:
'NN' - overlapping spheres
'NN' - RMT( 1)=2.30000 AND RMT( 0)=0.00000
'NN' - SUMS TO 2.30000 GT NNN-DIST= 0.00000
My struct file is:
Title
F LATTICE,NONEQUIV.ATOMS: 1
MODE OF CALC=RELA unit=bohr
30.000000 30.000000 30.000000 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Ni NPT= 781 R0=0.00005000 RMT= 2.3000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
How to deal with this? Any comments are welcome.Thanks in advance.
Best regareds
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