docs: apply review corrections (Pulay formula, NCORE/NPAR, provenance) - Workflows: remove the explicit Pulay-stress formula; keep the qualitative finite-basis and repeated-relaxation explanation. - VASP: explain that NCORE and NPAR parameterize the band parallel decomposition differently; prefer NCORE and do not set both. - INCARs: provenance states generation from BMD Compute on 26 September 2026; exact Compute/dependency versions not retained. Reference INCARs, Band NCORE omission and POTCAR path unchanged. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01DHgs1a4r3pZ6JVJ5dXQvoR
docs: use complete BMD Compute workflow INCARs as references - INCARs: replace the isolated references with the complete, correctly numbered stage INCARs of the four standard workflows (Static Energy; Relaxed Structure; Density of States; Band Structure), reproduced exactly. Add HSE06 Static Energy. Comparisons now: PBE GO vs PBE Static; PBE vs HSE06 Static; HSE06 Static vs DOS vs Band (TIME operative only with ALGO = Damped). Reference structure marked "to be confirmed". - Workflows: rename Geometry Optimisation to Relaxed Structure (two identical PBE stages, Stage 2 from Stage 1 structure); separate "BMD workflow facts" from general physics; Pulay stress presented as one reason for repeated relaxation, not BMD's stated rationale; remove "HSE06@PBE"; file hand-offs and KPOINTS left unspecified. - Advanced Options: drop Si-specific wording for the base references. Supplied INCAR settings, SOC status and POTCAR path unchanged. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01DHgs1a4r3pZ6JVJ5dXQvoR
docs: organise BMD Compute Workflows around the four desired outputs - Workflows: rebuild around the supplied workflows (Static Energy; Geometry Optimisation x2; PBE relax -> HSE06 static -> HSE06 DOS; PBE relax -> HSE06 static -> HSE06 band structure). For each: the scientific result, why prerequisite stages are needed, and the conceptual hand-off. Substantive Pulay-stress / repeated variable- cell relaxation discussion without claiming it as the sole rationale; HSE06@PBE caveat; DOS (BZ integral, uniform mesh) vs E_n(k) (path, zero-weight approach). File-level hand-offs marked unspecified. - INCARs: comparisons renamed "vs" (not sequences); remove the stale list of other stages; point sequence questions to Workflows. Reference INCAR blocks, SOC status and POTCAR path unchanged. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01DHgs1a4r3pZ6JVJ5dXQvoR
docs: add BMD Compute Workflows page and four-page structure - VASP: expand into DFT fundamentals (Kohn-Sham SCF, exchange- correlation and hybrids, plane-wave truncation and PAW, Brillouin- zone sampling, occupations/smearing, forces and relaxation); FCC-Si teaching example unchanged. - BMD-Compute-Workflows (new): why calculations are staged, what can pass between stages, relax->static rationale incl. Pulay stress, repeated relaxation, PBE non-SCF vs HSE06 zero-weight approach; BMD Compute-specific sequences and hand-offs marked "to be provided". - BMD-Compute-INCARs: keep stage-level explanations only; move Pulay and sequence reasoning to Workflows. Reference INCAR blocks unchanged. - Advanced Options, Home: navigation for the four-page sequence. POTCAR path and SOC status unchanged. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01DHgs1a4r3pZ6JVJ5dXQvoR