Skip to content

Other Questions

Questions that do not fit in other categories

2 Topics 9 Posts
  • Printing the eignenvectors and values after a run has finished

    6
    0 Votes
    6 Posts
    185 Views

    Hi Chris,

    The error comes from the missing END line that should close the NEWK block.

    As for print option 67: it should work in properties as well as in crystal. That said, these print flags are not very well tested, and some of them may have broken in newer versions. I took a look in the code, and I can confirm that the -505 trick will not work here. Instead, you should set the value to 999 to get the maximum possible output (ie all the virtual states, or 499 for just the occupied states).

    One more note: in the NEWK section this option was never extended to parallel execution, so you’ll need to run it on a single CPU core if you want it to print.

    Hope this helps.

  • R2SCAN not implemented with UHF or incompatible with EOS?

    3
    0 Votes
    3 Posts
    169 Views

    Thank you very much, that worked (but not restart)