Metadata-Version: 2.1
Name: aiida-sssp-workflow
Version: 0.2.0b0
Summary: AiiDA plugin SSSP verification workflows
Home-page: https://github.com/aiidateam/aiida-sssp-workflow
Author: Jason Yu
Author-email: morty.yeu@gmail.com
License: MIT
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        # aiida-sssp-workflow
        
        The `aiida-sssp-workflow` is an aiida plugin to run the verification for a given pseudopotential. The plugin contains
        workflows to verify the pseudopotential.
        It can:
        
        1) evaluate the [delta factor]() of the pseudopotential with respect to WIEN2K all-electrons results.
        2) Converge test on varies of properties to give a recommended energy cutoff of the pseudopotential, include properties:
            1) Cohesive energy
            2) phonon frequencies
            3) pressure
            4) bands distance
        
        ### The computational details to running the calculation
        
        #### Input Structures:
        
        - In Δ-factor calculation: most stable elemental system from [Cottenier's work](http://molmod.ugent.be/deltacodesdft)
            and rare-earth nitrides from [Topsakal-Wentzkovitch work](https://www.sciencedirect.com/science/article/abs/pii/S0927025614005059);
        - Phonon, pressure, cohesive energy: Cottenier's structures
            (except SiF4 has been used for F because of convergence issues) and
            rare-earth nitrides; Use primitive cells.
        - Bands: Cottenier's structures reduced to primitive cells
            (except SiF4 has been used for F because of convergence issues) and rare-earth nitrides.
            PwbandWorkflow will make a primitive cell for band calculation (Remember to turn off the relax step).
        
        #### Parameters of Δ calculations
        
        - wave function cutoffs: 200 Ry;
        - dual = 8 (PAW/US), 4 (NC); Mn/Fe/Co have larger duals tested as well; 12 and 16.
            We have gone in a mode where we do not use the dual, but we use ECUTRHO and ECUTWFC. However, dual is still used in
            simply setting the ecutwfc/ecutrho pairs.
        - k-points: 0.1A^-1;
        - smearing (degauss): Marzari-Vanderbilt, 0.01 Ry;
        - non spin-polarized calculations except Mn (antiferromagnetic),
            O and Cr (antiferromagnetic),
            Fe, Co, and Ni (ferromagnetic).
        
        > As for calculation of lanthenide, always increase `nbnd` to two times of the default number.
        
        #### Parameters in phonon, pressure, cohesive energy calculations:
        
        - k-points: 0.15A^-1
        - smearing: Marzari-Vanderbilt, 0.01 Ry;
        - k-points for the isolated atoms: 1x1x1;
        - smearing for the isolated atoms: gaussian 0.01 Ry;
        - unit cell for the isolated atoms: 12x12x12 Å with atom sit in [6.0, 6.0, 6.0] the middle of the cell;
        - q-point: only calculate the phonon frequencies on Brillouin-Zone border q=(0.5, 0.5, 0.5).
        - all calculations non-spin-polarized.
        
        > In isolate atom energy calculation of cohesive energy evaluation.
        > As for lanthenide, increase `nbnd` to three times of the default number. Moreover, use more RAM(by increase `num_machine` to 4).
        
        
        > NOTE: PWscf writes in the output something called total energy. This is *NOT* the total energy when you have smearing;
        > it’s the total free energy E-TS. PWscf also writes -TS, so one can get back the total energy E.
        > In general (for a metal) E-TS should be used. For an atom instead the total energy should be used,
        > since the -TS term is not really physical (it comes from the entropy of fractional occupations on the atom).
        > Check with Nicola if you have atoms where -TS is different from zero. (http://theossrv1.epfl.ch/Main/ElectronicTemperature)
        
        
        ##### The convergence pattern for the phonons is calculated as:
        - circle = (1/N * ∑i=1,N [ωi(cutoff) - ωi(200Ry)]2 / ωi(200Ry)2)1/2 * 100 (in percentage) and half error bar = Max |[ω(cutoff) - ω(200Ry)] / ω(200Ry)| * 100, if the highest frequency is more than 100 cm-1;
        - circle = (1/N * ∑i=1,N [ωi(cutoff) - ωi(200Ry)]2)1/2 (absolute value) and half error bar = Max |ωi(cutoff) - ω(200Ry)|, if the highest frequency is less than 100 cm-1;
        - N is the total number of frequencies;
        - For some elements, we have neglected the first n frequencies in the summation above, because the frequencies are negative and/or with strong oscillations as function of the cutoff for all the considered pseudos). We have neglected the first four frequencies for H and I, 12 for N and Cl, 6 for O and SiF4 (which replaces F).
        
        #### Bands calculations:
        
        - k-points for the self-consistent calculation: 0.1; (can use cache one for the latter calculation)
        - k-points for the bands calculation (as in, calculations of the eta and eta10 factors): uniform mesh 0.2 with no symmetry reduction, rather than high-symmetry path which is not determinant;
        - smearing: Marzari-Vanderbilt, 0.01 Ry in scf calculation and Fermi-Dirac in bands distance calculation;
        - all calculations non spin-polarized.
        
        ## Repository contents
        
        ## Features
        
        ## More meta-info collection
        
        ### SiF4 structure and its (V0, B0, B1) reference value
        Re-generate the SiF4 structure start from the cif file from [COD database](http://www.crystallography.net/cod/index.php). Detail inputs parameters are list below.
        
        #### Pseudopotentials(SSSP-v1.1 precision)
        - Si: Si.pbe-n-rrkjus_psl.1.0.0.UPF
        - F: F.oncvpsp.upf
        
        #### Pw relax and eos
        
        ##### pwscf parameters
        ```
        'SYSTEM': {
            'degauss': 0.00735,
            'ecutrho': 1600,
            'ecutwfc': 200,
            'occupations': 'smearing',
            'smearing': 'marzari-vanderbilt',
        },
        'ELECTRONS': {
            'conv_thr': 1e-10,
        },
        ```
        
        ##### EOS parameters
        
        - seven points
        - 0.02 interval
        
        ## Publishing Releases
        
        1. Create a release PR/commit to the `develop` branch, updating version number of `aiida_sssp_workflow/__init__.py`, `setup.json` and update `CHANGELOG.md`.
        2. Fast-forward merge `develop` into the `master` branch
        3. Create a release on GitHub (<https://github.com/aiidateam/aiida-sssp-workflow/releases/new>), pointing to the release commit on `master`, named `v.X.Y.Z` (identical to version in `setup.json`)
        4. This will trigger the `continuous-deployment` GitHub workflow which, if all tests pass, will publish the package to PyPi. Check this has successfully completed in the GitHub Actions tab (<https://github.com/aiidateam/aiida-sssp-workflow/actions>).
        
        (if the release fails, delete the release and tag)
        
        ## License
        
        MIT
        
        
        ## Contact
        
        morty.yeu@gmail.com
        
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Framework :: AiiDA
Classifier: Environment :: Plugins
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.7
Description-Content-Type: text/markdown
Provides-Extra: tests
Provides-Extra: pre-commit
Provides-Extra: docs
