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{ | ||
"name": "PW-NCPP (Davidson Diagonalization, Gaussian Smearing)", | ||
"path": "/qm/wf/pw:/qm/wf/psp/nc?functional=pbe:/qm/wf/smearing/gaussian:/linalg/diag/davidson", | ||
"units": [ | ||
{ | ||
"name": "Plane-wave", | ||
"path": "/qm/wf/pw", | ||
"categories": { | ||
"tier1": "qm", | ||
"tier2": "wf", | ||
"type": "pw" | ||
} | ||
}, | ||
{ | ||
"name": "Norm-conserving PSP", | ||
"path": "/qm/wf/psp/nc?functional=pbe", | ||
"categories": { | ||
"tier1": "qm", | ||
"tier2": "wf", | ||
"type": "psp", | ||
"subtype": "nc" | ||
}, | ||
"parameters": { | ||
"functional": "pbe" | ||
} | ||
}, | ||
{ | ||
"name": "Gaussian Smearing method", | ||
"path": "/qm/wf/smearing/gaussian", | ||
"categories": { | ||
"tier1": "qm", | ||
"tier2": "wf", | ||
"type": "smearing", | ||
"subtype": "gaussian" | ||
} | ||
}, | ||
{ | ||
"name": "Davidson Diagonalization", | ||
"path": "/linalg/diag/davidson", | ||
"categories": { | ||
"tier1": "linalg", | ||
"tier2": "diag", | ||
"type": "davidson" | ||
} | ||
} | ||
] | ||
} |
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{ | ||
"name": "Conjugate gradient method", | ||
"path": "/opt/diff/ordern/cg", | ||
"categories": { | ||
"tier1": "opt", | ||
"tier2": "diff", | ||
"tier3": "ordern", | ||
"type": "cg" | ||
} | ||
} |
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{ | ||
"name": "cc-pVTZ basis set", | ||
"path": "/qm/wf/ao/dunning?basisSlug=cc-pvtz", | ||
"categories": { | ||
"tier1": "qm", | ||
"tier2": "wf", | ||
"type": "ao", | ||
"subtype": "dunning" | ||
}, | ||
"parameters": { | ||
"basisSlug": "cc-pvtz" | ||
} | ||
} |
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{ | ||
"name": "PAW Pseudopotential method (VASP)", | ||
"path": "/qm/wf/psp/paw", | ||
"categories": { | ||
"tier1": "qm", | ||
"tier2": "wf", | ||
"type": "psp", | ||
"subtype": "paw" | ||
}, | ||
"data": { | ||
"pseudo": [ | ||
{ | ||
"_id": "56f26f3c9abea1134ba0c50e", | ||
"textHeading": "VRHFIN =Si: s2p2\n LEXCH = PE\n EATOM = 103.0669 eV, 7.5752 Ry\n\n TITEL = PAW_PBE Si 05Jan2001\n LULTRA = F use ultrasoft PP ?\n IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no\n RPACOR = 1.500 partial core radius\n POMASS = 28.085; ZVAL = 4.000 mass and valenz\n RCORE = 1.900 outmost cutoff radius\n RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)\n ENMAX = 245.345; ENMIN = 184.009 eV\n ICORE = 2 local potential\n LCOR = T correct aug charges\n LPAW = T paw PP\n EAUG = 322.069\n DEXC = 0.000\n RMAX = 1.950 core radius for proj-oper\n RAUG = 1.300 factor for augmentation sphere\n RDEP = 1.993 radius for radial grids\n RDEPT = 1.837 core radius for aug-charge\n \n Atomic configuration\n 6 entries\n n l j E occ.\n 1 0 0.50 -1785.8828 2.0000\n 2 0 0.50 -139.4969 2.0000\n 2 1 1.50 -95.5546 6.0000\n 3 0 0.50 -10.8127 2.0000\n 3 1 0.50 -4.0811 2.0000\n 3 2 1.50 -4.0817 0.0000\n Description\n l E TYP RCUT TYP RCUT\n 0 -10.8127223 23 1.900\n 0 -7.6451159 23 1.900\n 1 -4.0811372 23 1.900\n 1 2.4879257 23 1.900\n 2 -4.0817478 7 1.900\n Error from kinetic energy argument (eV)\n NDATA = 100\n STEP = 20.000 1.050\n 10.1 9.04 8.56 7.65 7.23 6.44 5.73 5.40\n 4.79 4.25 4.00 3.54 3.13 2.77 2.45 2.16\n 1.91 1.69 1.50 1.24 1.10 0.975 0.812 0.718\n 0.636 0.529 0.440 0.388 0.322 0.266 0.219 0.180\n 0.148 0.121 0.986E-01 0.804E-01 0.614E-01 0.504E-01 0.392E-01 0.328E-01\n 0.265E-01 0.220E-01 0.189E-01 0.166E-01 0.149E-01 0.135E-01 0.123E-01 0.109E-01\n 0.977E-02 0.840E-02 0.707E-02 0.605E-02 0.488E-02 0.387E-02 0.290E-02 0.229E-02\n 0.185E-02 0.152E-02 0.134E-02 0.125E-02 0.121E-02 0.117E-02 0.112E-02 0.102E-02\n 0.915E-03 0.776E-03 0.640E-03 0.524E-03 0.425E-03 0.369E-03 0.331E-03 0.310E-03\n 0.294E-03 0.273E-03 0.242E-03 0.210E-03 0.175E-03 0.146E-03 0.124E-03 0.113E-03\n 0.105E-03 0.973E-04 0.879E-04 0.755E-04 0.633E-04 0.539E-04 0.478E-04 0.438E-04\n 0.404E-04 0.362E-04 0.308E-04 0.264E-04 0.229E-04 0.209E-04 0.192E-04 0.170E-04\n 0.145E-04 0.126E-04 0.112E-04 0.103E-04", | ||
"apps": [ | ||
"vasp" | ||
], | ||
"element": "Si", | ||
"source": "vasp", | ||
"version": "5.2", | ||
"path": "/export/share/pseudo/si/gga/pbe/vasp/5.2/paw/default/POTCAR", | ||
"type": "paw", | ||
"exchangeCorrelation": "/pb/qm/dft/ksdft/gga?functional=pbe", | ||
"filename": "POTCAR", | ||
"schemaVersion": "0.2.0", | ||
"inSet": [], | ||
"tags": [] | ||
} | ||
] | ||
} | ||
} |
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{ | ||
"name": "Plane wave basis", | ||
"path": "/qm/wf/pw", | ||
"categories": { | ||
"tier1": "qm", | ||
"tier2": "wf", | ||
"type": "pw" | ||
} | ||
} |
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{ | ||
"name": "Methfessel-Paxton smearing", | ||
"path": "/qm/wf/smearing/methfessel-paxton", | ||
"categories": { | ||
"tier1": "qm", | ||
"tier2": "wf", | ||
"type": "smearing", | ||
"subtype": "methfessel-paxton" | ||
} | ||
} |
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{ | ||
"name": "Optimized Tetrahedron method (Kawamura)", | ||
"path": "/qm/wf/tetrahedron/optimized", | ||
"categories": { | ||
"tier1": "qm", | ||
"tier2": "wf", | ||
"type": "tetrahedron", | ||
"subtype": "optimized" | ||
} | ||
} |
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example/methods_directory/pseudopotential/file/energy_cutoff.json
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example/methods_directory/pseudopotential/file/exchange_correlation.json
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example/methods_directory/regression/kernel_ridge/data_per_property.json
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example/methods_directory/regression/linear/data_per_property.json
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example/methods_directory/regression/precision_per_property.json
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