AiiDA plugin SSSP verification workflows
Project description
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:
- evaluate the delta factor of the pseudopotential with respect to WIEN2K all-electrons results.
- Converge test on varies of properties to give a recommended energy cutoff of the pseudopotential, include properties:
- Cohesive energy
- phonon frequencies
- pressure
- bands distance
The computational details to running the calculation
Input Structures:
- In Δ-factor calculation: most stable elemental system from Cottenier's work and rare-earth nitrides from Topsakal-Wentzkovitch work;
- 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 increasenum_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. 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
License
MIT
Contact
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