Hello,
I've tested the new feature of Turbomole 5.10 to write molecular orbital files in binary format (mos.bin). So I've switched to binary mos in define (with the keyword 'atb') and calculate benzene with ri-dft/bp86/def2-TZVPP. Unfortunately after the iteration cycles the following error occurs and I have no idee what is wrong:
<geterg> : there is no data group $energy
<skperg> : $end is missing
orbitals $scfmo will be written to file mos.bin
plumm: error while reading from unit iunit= 1
execution proceeds as if end-of-file were encountered
forrtl: severe (257): formatted I/O to unit open for unformatted transfers, unit 9, file /home/marvin/daniel/calc/prom/test/binary_mos/benzene/tmp.output.bin
Image PC Routine Line Source
ridft 08B9AB94 Unknown Unknown Unknown
ridft 08B9873D Unknown Unknown Unknown
ridft 08B67CB7 Unknown Unknown Unknown
ridft 08B32206 Unknown Unknown Unknown
ridft 08B58989 Unknown Unknown Unknown
ridft 086A55FD plumm_ 73 plumm.f
ridft 08681542 moout_.J 303 moout.f
ridft 082C5F60 modump_ 97 modump.f
ridft 0807D023 Unknown Unknown Unknown
ridft 0804FB2A MAIN__.H 1419 ridft.f
ridft 08048296 Unknown Unknown Unknown
ridft 08BA9AA1 Unknown Unknown Unknown
ridft 08048171 Unknown Unknown Unknown
Can anybody help me, please?
Best regards
Daniel
EDIT: There is a new file called 'tmp.output.bin' which contains the new molecular orbitals ($scfmo scfconv=6). The original file 'mos.bin' ($scfmo expanded) has not been changed.
