What do I do if Jaguar fails with an error message that includes “The lowest energy configs are degenerate.”?
This only happens with versions of Jaguar before 6.0. The message looks something like this: No. Rel. Energy Occupation of d-orbs 92 93 98 99 100 1 0.000000000 2 2 0 0 0 2 0.000007387 0 2 2 0 0 ERROR: fatal error — debug information follows The lowest energy configs are degenerate. Please set iopt326 to choose one. If you receive the above message, Jaguar has found electronic configurations with energies so similar that it isn’t clear which one is the ground state. When this happens, you must manually select a configuration. In the above example, the orbital occupations of the two configurations that are close in energy are indicated. Edit your input file and set iopt326 equal to the number corresponding to the desired electronic configuration. From Jaguar 6.0 on, Jaguar automatically selects the first configuration and continues with the calculation, after printing a warning that the lowest-energy configurations were degenerate.
Related Questions
- When trying to print reports, I get an error message "Cannot shift objects off sheet" or Cashflow Plan fails to hide columns in certain reports?
- When trying to print reports, I get an error message "Cannot shift objects off sheet" or Exl-Plan fails to hide columns in certain reports?
- Maestro fails on startup with an error message that includes "cannot restore segment prot after reloc: Permission denied". What can I do?
