[Wien] error LAPW1

Antonio Vanderlei dos Santos - Fisica vandao at urisan.tche.br
Wed Apr 4 16:43:31 CEST 2012


 

Dear Users
After use the VISTA program to fix the structure, find
the error 

Error in LAPW1
 'SELECT' - no energy limits found for L= 0 

'SELECT' - E-bottom -200.00000 E-top -3.89200 

structure used 

sb2te3


R LATTICE,NONEQUIV.ATOMS: 3160_R3m 

MODE OF CALC=RELA unit=ang


7.558908 7.558908 53.781627 90.000000 90.000000120.000000 

ATOM -1:
X=0.05202962 Y=0.81503704 Z=0.39308148 

MULT= 6 ISPLIT= 8 

-1:
X=0.81503704 Y=0.39308148 Z=0.05202962 

-1: X=0.05202962 Y=0.39308148
Z=0.81503704 

-1: X=0.39308148 Y=0.05202962 Z=0.81503704 

-1:
X=0.39308148 Y=0.81503704 Z=0.05202962 

-1: X=0.81503704 Y=0.05202962
Z=0.39308148 

Sb1 NPT= 781 R0=0.00001000 RMT= 0.8900 Z: 51.0 

LOCAL
ROT MATRIX: 1.0000000 0.0000000 0.0000000 

0.0000000 1.0000000
0.0000000 

0.0000000 0.0000000 1.0000000 

ATOM -2: X=0.00328888
Y=0.75411111 Z=0.25904444 

MULT= 6 ISPLIT= 8 

-2: X=0.75411111
Y=0.25904444 Z=0.00328888 

-2: X=0.00328888 Y=0.25904444 Z=0.75411111


-2: X=0.25904444 Y=0.00328888 Z=0.75411111 

-2: X=0.25904444
Y=0.75411111 Z=0.00328888 

-2: X=0.75411111 Y=0.00328888 Z=0.25904444


Te2 NPT= 781 R0=0.00001000 RMT= 0.9400 Z: 52.0 

LOCAL ROT MATRIX:
1.0000000 0.0000000 0.0000000 

0.0000000 1.0000000 0.0000000


0.0000000 0.0000000 1.0000000 

ATOM -3: X=0.00000000 Y=0.00000000
Z=0.00000000 

MULT= 1 ISPLIT= 4 

Te3 NPT= 781 R0=0.00001000 RMT=
0.9400 Z: 52.0 

LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000


0.0000000 1.0000000 0.0000000 

0.0000000 0.0000000 1.0000000 

6
NUMBER OF SYMMETRY OPERATIONS 

 
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