Hello Turbomole users,
I have encountered following error-message while executing dscf in parallel using TURBOMOLE 5.91 on an Opteron architecture.
According to the dscf output the error appears after the 4th step of the iteration:
[...]
<rdiag> error of main call to DSYEVD
dscf ended abnormally
This error is reproducible and I have encountered this problem for two different systems so far.
- Cu(II) plus n H2O (exact number cannot be given); LANL2DZ ECP for Cu, DZP for water atoms, UHF level
- Sulfate plus 33 H2O; DZPD for S and O; DZP for water atoms, RHF level
Switching to Turbomole 5.8 helps to overcome this problem, the systems converge nicely.
Thanks for your help,
Thomas