Replies: 6 comments 4 replies
-
That error is triggered by a numerical threshold that I don't understand at first glance. I'll bring this up with Jimmy Stewart during our next meeting in the new year, and I'll run some tests to see why some calculations aren't triggering this threshold and others are. It might simply be that this threshold was given too large a value and is producing false positives in the test for an error. |
Beta Was this translation helpful? Give feedback.
-
Here is the same structure of Sc2O3, but a different definition of it. With this definition, the .brz file does not lead to the error with bz. Maybe it helps. Happy holidays and New Year - Michael. |
Beta Was this translation helpful? Give feedback.
-
I've tentatively fixed this bug in the development version of MOPAC, but I haven't been able to test out my fix because the pre-compiled Windows version of BZ isn't working at all for me right now. How are you running BZ? Are you compiling some modified version without the QuickWin-based graphics? I might just remove the interactive mode and graphics from BZ and require the use of a .dat input file, which would allow BZ to be run on Mac and Linux. Have you used the interactive mode of BZ at all, and if so did you find it useful at all? |
Beta Was this translation helpful? Give feedback.
-
Hi Sorry for the late answer. I actually run the windows BZ binary on our windows server 2019. Initially I used the interactive mode, mainly to find out the parameters, like values of k. Once I had them, I created a command file for convenience as well as documentation. Once I had a plausible set of input values, it was very useful to create bandstructure plots. My system is similar to graphene und only the band structure plot shows if the Dirac cones are present at the Fermi edge or not. I had an initial try to use SDL or similar for a linux/macOS version, but did not really get far. Michael. |
Beta Was this translation helpful? Give feedback.
-
Clarification note: I run the underlying MOPAC calculations with the current version on macOS. Re BZ, I use the old version on a windows server. |
Beta Was this translation helpful? Give feedback.
-
A verified bug fix is now merged into the development version. I have noticed from your examples that debug keywords passed into BZ are preventing it from running normally in addition to printing out debug information. I'm going to try to fix this behavior before I release the patch. |
Beta Was this translation helpful? Give feedback.
-
I perform a PM7 calculation on a 2D periodic honeycomb system of Sc2O3. The actual calculation runs nicely without any obvious faults. But when I try to get the band structure with "bz", I get this error:
Secular determinant generated by symmetry operations may be faulty.
As suggested from the output I tried the options SYMTRZ and ROTFOK in bz. This produced some more output, but it did not really give me a better idea of what is wrong.
I have already tried NOSYM as keyword in mopac and switched from internal coordinates to xyz, but none of this made any change. So far, I did quite a number of similar calculations with a 2D honeycomb system with Ti2O3 and never had this problem.
Does anyone have any ideas?
Input/Output files are appended as zip archive.
Best wishes - Michael.
Sc2O3 6-Ring.zip
Beta Was this translation helpful? Give feedback.
All reactions