How to calcuate the Hubbard Parameter U/J for Quantum Espresso? [SOLVED]
One of the major drawbacks of the conventional DFT methods like LDA & GGA is the underestimation of band-gap. This occurs because of…
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Category: Quantum Chemistry
Posts related to quantum chemistry and related computer codes like PySCF, CrysX, TURBOMOLE, Quantum ESPRESSO, etc.
How to calculate the band gap from SCF calculation? [QUANTUM ESPRESSO]
I’m writing this post because I had a lot of people asking me about this. Calculating the bandstructure is a straight-forward job in…
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TiO2 (Rutile) – DFT Study
Crystal Structure: CIF Source: Meagher E P, Lager G A The Canadian Mineralogist 17 (1979) 77-85 Polyhedral thermal expansion in the TiO2 polymorphs:…
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CdTe (zinc blende) – DFT Study
Crystal Structure: CIF Source: Wyckoff R W G Crystal Structures 1 (1963) 85-237 Second edition. Interscience Publishers, New York, New York Note: ZnS…
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CdSe (Wurtzite) – DFT Study
Crystal Structure: CIF Source: Wyckoff, R. W. G. Second edition. Interscience Publishers, New York, New York Note: wurtzite structure Crystal Structures, 1963, 1,…
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ZnS (Wurtzite) – DFT Study
Crystal Structure: CIF Source: Ulrich F, Zachariasen W H Zeitschrift fur Kristallographie 62 (1925) 260-273 Ueber die kristallstruktur des alpha- und beta-CdS, sowie…
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ZnS (cubic) – DFT Study
Crystal Structure: CIF Source: American Mineralogist 46 (1961) 1399-1411 Unit-cell edges of natural and synthetic sphalerites Locality: synthetic _database_code_amcsd 0000110 http://rruff.geo.arizona.edu/AMS/download.php?id=00200.cif&down=cif Simulated Powder…
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Dysprosium (Dy-HCP) – DFT Study
Crystal Structure: CIF Source: Spedding F H, Daane A H, Herrmann K W Acta Crystallographica 9 (1956) 559-563 The crystal structures and lattice…
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Cobalt (Co-HCP) – DFT Study
Crystal Structure: CIF Source: Taylor A, Floyd R W Acta Crystallographica 3 (1950) 285-289 Precision measurements of lattice parameters of non-cubic crystals Locality:…
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Nickel (Ni) – DFT Study
Crystal Structure: CIF Source: Wyckoff R W G Crystal Structures 1 (1963) 7-83 Second edition. Interscience Publishers, New York, New York Cubic closest…
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