Low lying states in a transition metal oxide

General discussion of the Cambridge quantum Monte Carlo code CASINO; how to install and setup; how to use it; what it does; applications.
Mike Towler
Posts: 239
Joined: Thu May 30, 2013 11:03 pm
Location: Florence
Contact:

Re: Low lying states in a transition metal oxide

Post by Mike Towler »

Hi Chris,

If you're interested, the CASINO interface to CRYSTAL14 now works (or it will do in a day or so as soon as the Torino people have uploaded new binaries to their website). The problem was simply that the routine in CRYSTAL14 that writes out generic data for external programs had been broken. See the latest CASINO DIARY entry below.

Cheers,
Mike

Code: Select all

---[v2.13.254]---
* Support for the new CRYSTAL2014 software was added in patches 2.13.246-248 in
  accordance with the published API specification, with the only problem being
  that the converter didn't actually work. I have investigated the issue with
  CRYSTAL author Roberto Orlando; the problem was found to be that the
  CRYAPI_OUT function of CRYSTAL2014 had not been tested and no-one had noticed
  that it simply no longer worked. Multiple CRYSTAL errors - mainly involving
  incorrect array dimensions - have now been fixed, and as far as I can see the
  crysgen14 converter now works just like crysgen09.
  -- Mike Towler, 2014-01-28

  CASINO support for CRYSTAL2014 is therefore now confirmed - once the binaries
  on the Torino website are updated, which should be in the next couple of
  days. I have adjusted the CASINO documentation accordingly (CRYSTAL doesn't
  do version numbers, so it says 'Use a version of CRYSTAL produced after 30th
  Jan 2014). Thanks to Roberto for his help with this.
Post Reply