She held her breath and resubmitted the job.
There are many unofficial guides, tutorials, and YouTube videos about VASP, but none replace the official documentation. Here is why:
: This is the officially maintained manual containing theory pages, calculation setups (installation, input/output), and specific how-to guides for electronic minimization, band structures, and structure optimization Retired PDF Manual : For users needing an offline version, a PDF copy of the manual
| Topic | Useful tags/sections | | :--- | :--- | | | ISMEAR table: -5 (tetrahedra), 0 (Gaussian), 1 (Methfessel-Paxton), -1 (Fermi) | | PAW pseudopotentials | POTCAR file section, VRHFIN check | | Spin-orbit coupling | LSORBIT = .TRUE. , SAXIS , GGA_COMPAT | | NMR and hyperfine | LHYPERFINE , WRT_NMR | | Constraints during relaxation | CONSTRAINTS file, ISIF settings |
Then she re-uploaded the annotated PDF back to the server, for the next lost graduate student to find.