vasp-mace 1.4.1__tar.gz

vasp_mace-1.4.1/PKG-INFO

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+Metadata-Version: 2.4
+Name: vasp-mace
+Version: 1.4.1
+Summary: A VASP-like interface for running ML potential calculations with MACE
+Author-email: Ricardo Grau-Crespo <rgrauc@gmail.com>
+License: MIT
+Project-URL: Homepage, https://github.com/rgraucrespo/vasp-mace
+Project-URL: Repository, https://github.com/rgraucrespo/vasp-mace
+Project-URL: Bug Tracker, https://github.com/rgraucrespo/vasp-mace/issues
+Keywords: VASP,MACE,machine learning potential,molecular dynamics,NEB,materials science
+Classifier: Development Status :: 4 - Beta
+Classifier: Intended Audience :: Science/Research
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown
+Requires-Dist: ase>=3.22.1
+Requires-Dist: torch>=2.2
+Requires-Dist: mace-torch>=0.3.6
+Provides-Extra: dev
+Requires-Dist: pytest; extra == "dev"
+Requires-Dist: black; extra == "dev"
+Requires-Dist: ruff; extra == "dev"
+Requires-Dist: mypy; extra == "dev"
+
+# vasp-mace
+
+**VASP-like interface for structure relaxation, molecular dynamics, and energy calculations using MACE machine-learning potentials**
+
+`vasp-mace` emulates VASP for fast, low-cost atomistic simulations using pretrained MACE interatomic potentials, with optional empirical dispersion corrections (DFT-D3).
+It reads VASP-style inputs (`POSCAR`, `INCAR`) and produces VASP-compatible outputs (`CONTCAR`, `OUTCAR`, `OSZICAR`, `XDATCAR`, `vasprun.xml`), enabling seamless integration with existing VASP workflows and post-processing tools.
+
+---
+
+## Features
+
+- **Single-point** energy, force, and stress evaluation (`NSW = 0`)
+- **Geometry relaxation** of atomic positions and/or unit cell, driven by MACE potentials
+- **Molecular dynamics** (NVE, NVT Langevin/Nosé-Hoover/Andersen, NPT Langevin) with XDATCAR output
+- **Nudged Elastic Band (NEB)**: minimum-energy path and transition-state search via ASE's MDMin optimizer; optional climbing-image NEB (`LCLIMB = .TRUE.`, VTST convention)
+- **Selective dynamics**: per-atom coordinate fixing from POSCAR, preserved in CONTCAR
+- **DFT-D3 dispersion correction** via `IVDW` in INCAR (zero-damping and Becke-Johnson variants, with optional three-body ATM term)
+- **Multiple ISIF modes**: positions-only, full cell relaxation, constant-volume shape relaxation, volume-only
+- **Force-based** (`EDIFFG < 0`) and **energy-based** (`EDIFFG > 0`) convergence criteria
+- **Target pressure** support via `PSTRESS` (ISIF = 3)
+- VASP-compatible output written to the run directory: `CONTCAR`, `OUTCAR`, `OSZICAR`, `XDATCAR`, `vasprun.xml`
+- ASE trajectory and log written to `ase_files/` subdirectory, keeping the run directory clean with only VASP-like output files
+
+## When would you use this?
+
+For most workflows, a pure Python/ASE script is the better way to run MACE (more flexible, easier to customise, no file overhead). `vasp-mace` is not trying to compete with that.
+
+It exists for the cases where VASP-style files are what you already have or what you need:
+
+- You have a set of `POSCAR`/`INCAR` files from a previous VASP project and want a quick MACE relaxation without rewriting any input.
+- You are using an external code that reads VASP output (e.g. `vasprun.xml` for ShengBTE, `CONTCAR` for a downstream workflow) and you want MACE to slot in transparently.
+- You are comparing MACE results against VASP calculations and prefer to keep the input/output format identical to reduce variables.
+- You are simply too fond of VASP files to let go, and that is a perfectly valid reason.
+
+Whatever brings you here, enjoy `vasp-mace`.
+
+---
+
+## Installation
+
+```bash
+git clone https://github.com/rgraucrespo/vasp-mace.git
+cd vasp-mace
+conda create -n vasp_mace_env python=3.11 -y
+conda activate vasp_mace_env
+pip install ase torch mace-torch
+conda install -c conda-forge dftd4
+pip install -e .
+```
+
+### Model checkpoint
+
+Download a pretrained MACE model checkpoint, for example:
+
+```bash
+wget https://github.com/ACEsuit/mace-foundations/releases/download/mace_mp_0/2024-01-07-mace-128-L2_epoch-199.model
+```
+
+Point `vasp-mace` to it by setting the environment variable (e.g. in your `.bashrc` or `.zshrc`):
+
+```bash
+export MACE_MODEL_PATH=/path/to/2024-01-07-mace-128-L2_epoch-199.model
+```
+
+---
+
+## Usage
+
+Place `POSCAR` and `INCAR` in your working directory, then run:
+
+```bash
+vasp-mace
+```
+
+The mode (single-point, relaxation, NEB, or MD) is determined automatically from the INCAR tags.
+
+---
+
+## INCAR parameters
+
+Only the tags relevant to `vasp-mace` are parsed; all others are silently ignored.
+
+### General
+
+| Tag | Default | Description |
+|-----|---------|-------------|
+| `NSW` | `0` | Max ionic steps. `0` = single-point calculation |
+| `IBRION` | `-1` | `-1` = use `--optimizer` CLI flag; `0` = MD; `1` = LBFGS; `2` = BFGS; `3` = FIRE. For NEB (`IMAGES > 0`): `1` and `2` both map to MDMin (the recommended NEB optimizer) |
+| `EDIFFG` | `-0.05` | Convergence criterion. `< 0`: max force (eV/Å); `> 0`: energy change per ion (eV) |
+| `ISIF` | `2` | Degrees of freedom to relax (see table below) |
+| `PSTRESS` | `0.0` | Target hydrostatic pressure in kBar, applied when `ISIF = 3` |
+| `IVDW` | `0` | Empirical dispersion correction (see table below) |
+
+### ISIF modes
+
+| `ISIF` | Positions | Cell shape | Cell volume | Note |
+|--------|-----------|------------|-------------|------|
+| `2` | relaxed | fixed | fixed | MD: NVT |
+| `3` | relaxed | relaxed | relaxed | MD: NPT (`MDALGO=3`) |
+| `4` | relaxed | relaxed | fixed | Relax only |
+| `7` | fixed | fixed | relaxed | Relax only |
+| `8` | relaxed | fixed | relaxed | Relax only |
+
+### IVDW (DFT-D3 dispersion)
+
+| `IVDW` | Method |
+|--------|--------|
+| `0` | None (default) |
+| `11` | D3(zero-damping) |
+| `12` | D3(Becke-Johnson) |
+| `13` | D3(zero-damping) + ATM three-body |
+| `14` | D3(Becke-Johnson) + ATM three-body |
+
+### Nudged Elastic Band (IMAGES ≥ 1)
+
+Triggered when `IMAGES > 0` in INCAR. No top-level `POSCAR` is used; instead, place endpoint and (optionally) intermediate images in numbered subdirectories:
+
+```
+00/POSCAR   ← reactant (fixed endpoint)
+01/POSCAR   ← intermediate image 1  (optional; generated by IDPP if absent)
+…
+NN/POSCAR   ← product  (fixed endpoint)   NN = IMAGES + 1
+```
+
+If intermediate POSCARs are absent, all images are generated automatically by IDPP interpolation.
+
+| Tag | Default | Description |
+|-----|---------|-------------|
+| `IMAGES` | `0` | Number of intermediate NEB images. `IMAGES ≥ 1` triggers NEB mode |
+| `SPRING` | `-5.0` | Spring constant for NEB (eV/Ų). Use negative values (`SPRING < 0`, VASP convention for NEB); the spring constant is `k = |SPRING|`. Positive values correspond to the non-nudged elastic band and are not supported |
+| `LCLIMB` | `.FALSE.` | Enable climbing-image NEB (CI-NEB). **Not a native VASP tag** — borrowed from the [VTST Tools](https://theory.cm.utexas.edu/vtsttools/neb.html) convention (see note below) |
+
+> **`LCLIMB` and VTST convention**: In VASP with the optional VTST extension, CI-NEB is activated by `LCLIMB = .TRUE.`. Native VASP (without VTST) does not recognise this tag and always runs plain NEB. `vasp-mace` follows the VTST convention so that INCAR files from VTST-enabled VASP work without modification.  
+> `SPRING` follows the VASP sign convention: negative values (`SPRING < 0`) indicate NEB, and the spring constant is `k = |SPRING|`. Positive values correspond to the non-nudged elastic band method and are not supported by `vasp-mace`. CI-NEB is controlled exclusively by `LCLIMB`, not by the sign of `SPRING`.
+
+### Molecular dynamics (IBRION = 0)
+
+| Tag | Default | Description |
+|-----|---------|-------------|
+| `MDALGO` | `3` | `1` = VelocityVerlet: NVE if `ANDERSEN_PROB = 0`, NVT Andersen if `ANDERSEN_PROB > 0`; `2` = NVT Nosé-Hoover; `3` = NVT Langevin (`ISIF=2`) or NPT Langevin (`ISIF=3`) |
+| `TEBEG` | `0.0` | Starting temperature (K). Velocities initialised from Maxwell-Boltzmann distribution |
+| `TEEND` | `-1` | Ending temperature (K) for linear ramp; `-1` = same as `TEBEG` (constant temperature) |
+| `POTIM` | `0.5` | MD timestep (fs). Use ≤ 1.0 fs for systems containing hydrogen |
+| `NBLOCK` | `1` | Write XDATCAR frame and trajectory snapshot every `NBLOCK` steps |
+| `ANDERSEN_PROB` | `0.0` | Collision probability for Andersen thermostat (`MDALGO = 1`) |
+| `LANGEVIN_GAMMA` | `10.0` | Friction coefficient(s) (ps⁻¹) for atoms in Langevin MD (`MDALGO = 3`). A single value applies to all atoms; multiple space-separated values are assigned per species in POSCAR order. Also reads from `SMASS` if `LANGEVIN_GAMMA` is missing |
+| `LANGEVIN_GAMMA_L` | `10.0` | Friction coefficient (ps⁻¹) for the lattice in Langevin NPT (`MDALGO = 3, ISIF = 3`) |
+| `PMASS` | `0` | Piston mass (amu) for Langevin NPT (`MDALGO = 3, ISIF = 3`). `0` = automatic (`N × 10000` amu) |
+| `SMASS` | `-3.0` | Nose-Hoover mass or Langevin friction. Values > 0 are used if `LANGEVIN_GAMMA` is missing |
+
+#### NVE — microcanonical ensemble
+
+Use `MDALGO = 1` with `ANDERSEN_PROB = 0.0` (no collisions → pure VelocityVerlet integrator).
+
+```
+IBRION        = 0
+MDALGO        = 1
+ANDERSEN_PROB = 0.0
+NSW           = 5000
+TEBEG         = 300      # sets initial velocity distribution only
+POTIM         = 1.0
+NBLOCK        = 10
+```
+
+#### NVT — canonical ensemble
+
+Three thermostat options are available:
+
+**Andersen thermostat** (`MDALGO = 1`, `ANDERSEN_PROB > 0`): stochastic velocity rescaling at each step. Simple and robust; `ANDERSEN_PROB` controls how frequently velocities are reassigned from the Maxwell-Boltzmann distribution (typical range: 0.01–0.1).
+
+```
+IBRION        = 0
+MDALGO        = 1
+ANDERSEN_PROB = 0.05
+NSW           = 5000
+TEBEG         = 300
+POTIM         = 1.0
+NBLOCK        = 10
+```
+
+**Nosé-Hoover thermostat** (`MDALGO = 2`): deterministic extended-system thermostat; generates a correct NVT ensemble. `SMASS > 0` sets the coupling time (ps); the default (`SMASS ≤ 0`) uses a period of 40 MD steps.
+
+```
+IBRION = 0
+MDALGO = 2
+SMASS  = 1.0
+NSW    = 5000
+TEBEG  = 300
+POTIM  = 1.0
+NBLOCK = 10
+```
+
+**Langevin thermostat** (`MDALGO = 3`, `ISIF = 2`): stochastic friction + random force; well-suited for systems with slow equilibration. `LANGEVIN_GAMMA` accepts a single value (all atoms) or one value per species in POSCAR order.
+
+```
+IBRION         = 0
+MDALGO         = 3
+ISIF           = 2
+LANGEVIN_GAMMA = 10.0 20.0   # per-species: species1=10, species2=20 ps^-1
+NSW            = 5000
+TEBEG          = 300
+POTIM          = 1.0
+NBLOCK         = 10
+```
+
+#### NPT — isothermal-isobaric ensemble
+
+Use `MDALGO = 3` with `ISIF = 3`. The Langevin barostat controls the cell volume; `LANGEVIN_GAMMA_L` sets the lattice friction. Set `PSTRESS` to the target pressure in kBar (0 = ambient pressure). `PMASS` sets the barostat piston mass in amu (default: `N × 10000` amu).
+
+```
+IBRION           = 0
+MDALGO           = 3
+ISIF             = 3
+LANGEVIN_GAMMA   = 10.0 20.0   # per-species: species1=10, species2=20 ps^-1
+LANGEVIN_GAMMA_L = 10.0
+PMASS            = 50000
+PSTRESS          = 0.0
+NSW              = 5000
+TEBEG            = 300
+POTIM            = 1.0
+NBLOCK           = 10
+```
+
+---
+
+### CLI options
+
+| Option | Default | Description |
+|--------|---------|-------------|
+| `--model PATH` | `$MACE_MODEL_PATH` | Path to MACE `.model` checkpoint |
+| `--device` | `auto` | `auto` (→ `cpu`), `cpu`, or `mps` |
+| `--dtype` | `auto` | `auto` (→ `float64` on CPU), `float32`, or `float64` |
+| `--optimizer` | `BFGS` | Fallback optimizer: `BFGS`, `FIRE`, or `LBFGS`. Overridden by `IBRION` if set in INCAR |
+
+
+---
+
+## Differences with respect to VASP
+
+While `vasp-mace` aims for a high degree of compatibility, there are important technical differences to keep in mind:
+
+- **Electronic Steps**: Since MACE is a machine-learning potential, there are no "electronic steps" in the DFT sense. For compatibility with tools like `vasprun.xml`, a single dummy electronic step is recorded per ionic step.
+- **Nosé-Hoover Coupling**: In VASP, `SMASS` directly sets the thermostat mass ($Q$). In `vasp-mace`, if `SMASS > 0`, it is treated as a characteristic damping time in picoseconds ($t_{damp} = \text{SMASS} \times 1 \text{ ps}$). The default `SMASS = 0` (or $\le 0$) correctly maps to an oscillation period of 40 time steps, matching VASP's default behavior.
+- **Langevin NPT Algorithm**: The NPT implementation in `vasp-mace` (`MDALGO = 3`, `ISIF = 3`) uses the stochastic barostat algorithm of Quigley and Probert (2004). This correctly samples the NPT ensemble but may fluctuate differently than VASP's internal implementation.
+- **Piston Mass**: The lattice "piston mass" for NPT defaults to `N × 10000` amu, but can be set explicitly via the `PMASS` INCAR tag (in amu, matching VASP's convention).
+- **Optimizers**: Relaxation (`IBRION = 1, 2, 3`) uses ASE's robust optimizers (LBFGS, BFGS, and FIRE) rather than VASP's internal RMM-DIIS or conjugate gradient routines.
+- **NEB Optimizer**: NEB calculations always use ASE's `MDMin` optimizer (regardless of `IBRION`). `MDMin` projects velocities along the force direction and resets them when the velocity and force point in opposite directions, which prevents the divergence that plagues BFGS and FIRE under non-conservative spring forces. VASP with VTST uses a different quasi-Newton method.
+- **`LCLIMB` tag**: Not a native VASP tag. It originates from the [VTST Tools](https://theory.cm.utexas.edu/vtsttools/neb.html) extension package for VASP. Native VASP (without VTST) does not recognise `LCLIMB` and always runs plain NEB.
+
+
+---
+
+## Output files
+
+### Relaxation (NSW > 0, IBRION ≠ 0)
+
+| File | Description |
+|------|-------------|
+| `CONTCAR` | Final structure in VASP format (preserves Selective Dynamics if present in POSCAR) |
+| `OSZICAR` | Per-step energy, ΔE, and Fmax |
+| `OUTCAR` | Minimal OUTCAR with lattice, stress tensor, forces, and per-step energies |
+| `XDATCAR` | Trajectory of ionic positions (one frame per ionic step) |
+| `vasprun.xml` | Minimal XML with energies and final structure |
+| `ase_files/mace.traj` | Full ASE binary trajectory |
+| `ase_files/opt.log` | ASE optimizer log |
+
+### Molecular dynamics (IBRION = 0)
+
+| File | Description |
+|------|-------------|
+| `CONTCAR` | Final structure |
+| `XDATCAR` | Trajectory in fractional coordinates (written every `NBLOCK` steps) |
+| `ase_files/mace.traj` | Full ASE binary trajectory |
+| `ase_files/md.log` | ASE MD log (step, time, energy, temperature) |
+
+### NEB (IMAGES ≥ 1)
+
+Written per image directory (`00/`, `01/`, …, `NN/`):
+
+| File | Description |
+|------|-------------|
+| `CONTCAR` | Final image geometry |
+| `OSZICAR` | Per-step energy for this image |
+| `OUTCAR` | Forces and energies for this image |
+| `vasprun.xml` | Single-point or relaxation XML for this image |
+
+Shared output in `ase_files/`:
+
+| File | Description |
+|------|-------------|
+| `ase_files/neb_opt.log` | MDMin optimizer log |
+| `ase_files/mace.traj` | Converged NEB band as ASE trajectory (one frame per image, reactant → product) |
+
+No `XDATCAR` is produced for NEB runs.
+
+### Single-point (NSW = 0)
+
+| File | Description |
+|------|-------------|
+| `OUTCAR` | Lattice, stress tensor, and forces |
+| `OSZICAR` | Single-line energy summary |
+| `vasprun.xml` | Full single-point XML compatible with ShengBTE and Phonopy |
+
+---
+
+## Examples
+
+Ready-to-run examples are provided in the `examples/` directory. Copy an example folder to your working directory and run `vasp-mace` inside it.
+
+| Example | System | Description |
+|---------|--------|-------------|
+| `example01_MgO/` | MgO (rock salt, conventional cell) | Variable-cell relaxation (`ISIF = 3`), no dispersion |
+| `example02_hBN_D3-dispersion/` | h-BN (hexagonal) | Variable-cell relaxation with D3(BJ) dispersion (`IVDW = 12`) |
+| `example03_CsPbI3_MA_MD/` | Cs₆₃MA·PbI₃ perovskite (4×4×4, 327 atoms) | NVT Nosé-Hoover MD at 500 K with one methylammonium defect |
+| `example04_PbTe_pressure/` | PbTe (rock salt) | Variable-cell relaxation under 15 kBar target pressure (`PSTRESS = 15`) |
+| `example05_Si_NEB/` | Si (diamond cubic) | CI-NEB for Si interstitial migration (`LCLIMB = .TRUE.`, 4 intermediate images) |
+| `example06_Pt_NEB/` | Pt (fcc-001 surface) | CI-NEB for Pt adatom collective jump (`LCLIMB = .TRUE.`, 3 intermediate images) |
+| `example07_PbTe_MD/` | PbTe (rock salt, 512 atoms) | Sequential NVT → NPT Langevin MD; per-species `LANGEVIN_GAMMA` and explicit `PMASS` |
+
+### example01 — MgO variable-cell relaxation
+
+```
+NSW    = 100
+ISIF   = 3
+EDIFFG = -0.01
+```
+
+### example02 — h-BN with DFT-D3 dispersion
+
+```
+NSW    = 100
+ISIF   = 3
+EDIFFG = -0.01
+IVDW   = 12
+```
+
+### example03 — CsPbI₃ perovskite MD with methylammonium
+
+4×4×4 supercell (327 atoms) of cubic CsPbI₃ with one Cs site replaced by methylammonium (CH₃NH₃⁺). NVT Nosé-Hoover thermostat at 500 K.
+
+```
+IBRION = 0
+MDALGO = 2
+NSW    = 200
+TEBEG  = 500
+POTIM  = 0.5
+NBLOCK = 5
+SMASS  = 1.0
+```
+
+### example04 — PbTe under pressure
+
+```
+NSW     = 100
+ISIF    = 3
+EDIFFG  = -0.01
+PSTRESS = 15
+```
+
+### example05 — Si interstitial migration (CI-NEB)
+
+4-image CI-NEB for a Si self-interstitial hop in the diamond cubic lattice. Intermediate images are provided as starting POSCARs (previously converged); IDPP interpolation is used automatically if they are absent.
+
+```
+NSW    = 100
+EDIFFG = -0.01
+IBRION = 1
+ISIF   = 2
+IMAGES = 4
+SPRING = -5
+LCLIMB = .TRUE.
+```
+
+### example06 — Pt adatom collective jump (CI-NEB)
+
+3-image CI-NEB for a collective Pt adatom jump on the fcc-Pt(001) surface. Endpoint and intermediate POSCARs are provided.
+
+```
+NSW    = 100
+EDIFFG = -0.01
+IBRION = 1
+ISIF   = 2
+IMAGES = 3
+SPRING = -5
+LCLIMB = .TRUE.
+```
+
+### example07 — PbTe sequential NVT → NPT MD
+
+512-atom PbTe supercell. Demonstrates per-species `LANGEVIN_GAMMA` (Pb and Te assigned different friction coefficients) and explicit `PMASS`. Run with the provided `run.sh`, which chains the two stages automatically and saves outputs to `nvt_output/` and `npt_output/`.
+
+**Stage 1 — NVT equilibration** (`INCAR_NVT`):
+
+```
+IBRION         = 0
+MDALGO         = 3
+ISIF           = 2
+LANGEVIN_GAMMA = 10.0 20.0   # Pb: 10 ps^-1, Te: 20 ps^-1
+NSW            = 500
+TEBEG          = 300
+POTIM          = 1.0
+NBLOCK         = 1
+```
+
+**Stage 2 — NPT production** (`INCAR_NPT`, starts from NVT `CONTCAR`):
+
+```
+IBRION           = 0
+MDALGO           = 3
+ISIF             = 3
+LANGEVIN_GAMMA   = 10.0 20.0   # Pb: 10 ps^-1, Te: 20 ps^-1
+LANGEVIN_GAMMA_L = 10.0
+PMASS            = 50000
+NSW              = 500
+TEBEG            = 300
+POTIM            = 1.0
+NBLOCK           = 1
+```
+
+```bash
+bash run.sh --model /path/to/model
+```
+
+---
+
+## Development
+
+```bash
+pip install -e ".[dev]"   # installs pytest, black, ruff, mypy
+ruff check vasp_mace/     # lint
+black vasp_mace/          # format
+```
+
+---
+
+## License and citation
+
+MIT License © 2025 Ricardo Grau-Crespo.
+
+If you use `vasp-mace` in your work, please cite:
+
+**vasp-mace:**
+- Grau-Crespo, R. *vasp-mace: a VASP simulator based on the MACE machine-learning interatomic potential* (2025). Zenodo. https://doi.org/10.5281/zenodo.19479246
+
+```bibtex
+@software{graucrespo2025vaspmace,
+  author  = {Grau-Crespo, Ricardo},
+  title   = {vasp-mace: a VASP simulator based on the MACE machine-learning interatomic potential},
+  year    = {2025},
+  url     = {https://github.com/rgraucrespo/vasp-mace},
+  doi     = {10.5281/zenodo.19479246},
+}
+```
+
+**MACE potentials:**
+- Batatia, I.; Kovács, D. P.; Simm, G. N. C.; Ortner, C.; Csányi, G. “MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields”. Advances in Neural Information Processing Systems (NeurIPS), 2022.
+- Batatia, I. et al. “A foundation model for atomistic materials chemistry.” The Journal of Chemical Physics 163, no. 18 (2025).
+
+**VASP** (if referring to specific VASP formats or comparing against VASP results):
+- Kresse, G.; Furthmüller, J. “Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set.” Computational Materials Science 6 (1996) 15–50.
+- Kresse, G.; Furthmüller, J. “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.” Physical Review B 54 (1996) 11169–11186.
+
+