Critic2 installed1.4.155,GCC/GFortran13.3,OpenMP1thread,LAPACK3.12.1/BLAS;source commit897b033a9516c246d238543d75c51f769514ef13. No Critic2binary distributed.
Own teaching parser fixture follows a NEIGHCRYS-style fort.21 grammar;it is NOT an actual DMACRYS or NEIGHCRYS calculation. Molecular frames contain2noncollinear waters. Published own water-crystal geometry from earlier tutorial is reused;four selection labels are assigned numbers in kcal/mol,NOT calculated energy/enthalpy. Changed cell length14.1A is a geometric control,not relaxed crystal.
PhonopyYAML is the existing own NEP-derived4q/6mode result;no new DFT,MD,training or phonon calculation. Singular vibration alias reads same data as vibrations. YAML frequencies alone do not provide FC2.
testrmt in this example is an intentional type-boundary demonstration;promolecular field is rejected. It is NOT a successful muffin-tin continuity calculation,which needs original WIEN2k or Elk data.
The80-keyword guide maps79previous/current native successful top-levelkeywords and1conditional field boundary. Internal trick has13source branches;onlyreduce is exercised here,not every experimental developer helper or optional engine. Do not treat source name presence as numerical validation.
Read bash results.sh,bash plot.sh. To calculate with cluster CPU allocation:sbatch job.slurm structure-dedup. The CPU queue uses56cores per node,the tiny tool uses1thread. Native source examples used authorized CPU execution,not CPU-node performance measurements.
