[Wien] LAPW1 in cycle 2

[Antonio Vanderlei dos Santos - Fisica]

Dear users
I have serious problems in the calculation of alloy
2Sb3Te. Aguns problem seems resolved and the problem arose, in cycle 2


> stop error

lapw1 08048161 Unknown Unknown Unknown
lapw1 085AAAD0
Unknown Unknown Unknown
lapw1 080482A1 Unknown Unknown Unknown
lapw1
08066FDF MAIN__ 42 lapw1_tmp_.F
lapw1 08064A84 inilpw_ 370
inilpw.f
lapw1 0854396A Unknown Unknown Unknown
lapw1 08525F0B Unknown
Unknown Unknown
lapw1 085265EA Unknown Unknown Unknown
lapw1 0855C848
Unknown Unknown Unknown
lapw1 0859EE05 Unknown Unknown Unknown
lapw1
0859F88D Unknown Unknown Unknown
Image PC Routine Line Source 
forrtl:
severe (24): end-of-file during read, unit 5, file
/home/vandao/WIEN2k/vandao/joaoc/sb2te3/sb2te3.in1
Invalid null
command.
 LAPW0 END
Invalid null command.
hup: Command not found.
in
cycle 2 ETEST: 0 CTEST: 0
 MIXER END
Invalid null command.
 CORE
END
Invalid null command.
 CORE END
Invalid null command.
 LAPW2
END
Invalid null command.
 LAPW2 END
Invalid null command.
 LAPW1
END
Invalid null command.
 LAPW1 END
Invalid null command.
 LAPW0
END
Invalid null command.
hup: Command not found.

When the road
structure: 

sb2te3 

R LATTICE,NONEQUIV.ATOMS: 3 

MODE OF CALC=RELA
unit=ang 

7.558908 7.558908 53.781627 90.000000 90.000000 90.000000


ATOM -1: X=0.00000000 Y=0.00000000 Z=0.39880000 

MULT= 1 ISPLIT= 8


Sb NPT= 781 R0=0.00001000 RMT= 2.5000 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=0.00000000 Y=0.00000000
Z=0.78720000 

MULT= 1 ISPLIT= 8 

Te NPT= 781 R0=0.00001000 RMT= 1.9500
Z: 52.0 

LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 

0.0000000
0.0000000 0.0000000 

0.0000000 0.0000000 0.0000000 

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

MULT= 1 ISPLIT= 0 

Te NPT= 781
R0=0.00001000 RMT= 1.9500 Z: 52.0 

LOCAL ROT MATRIX: 0.0000000
0.0000000 0.0000000 

0.0000000 0.0000000 0.0000000 

0.0000000
0.0000000 0.0000000 

 
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