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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120403/9bce07f8/attachment.htm>