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…
Read MorePosts related to quantum chemistry and related computer codes like PySCF, CrysX, TURBOMOLE, Quantum ESPRESSO, etc.
One of the major drawbacks of the conventional DFT methods like LDA & GGA is the underestimation of band-gap. This occurs because of…
Read MoreI’m writing this post because I had a lot of people asking me about this. Calculating the bandstructure is a straight-forward job in…
Read MoreCrystal Structure: CIF Source: Ulrich F, Zachariasen W H Zeitschrift fur Kristallographie 62 (1925) 260-273 Ueber die kristallstruktur des alpha- und beta-CdS, sowie…
Read MoreCrystal 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…
Read MoreCrystal Structure: CIF Source: Spedding F H, Daane A H, Herrmann K W Acta Crystallographica 9 (1956) 559-563 The crystal structures and lattice…
Read MoreCrystal Structure: CIF Source: Taylor A, Floyd R W Acta Crystallographica 3 (1950) 285-289 Precision measurements of lattice parameters of non-cubic crystals Locality:…
Read MoreCrystal Structure: CIF Source: Wyckoff R W G Crystal Structures 1 (1963) 7-83 Second edition. Interscience Publishers, New York, New York Cubic closest…
Read MoreCrystal Structure: CIF Source: Cooper A S Acta Crystallographica 15 (1962) 578-582 Precise lattice constants of germanium, aluminum, gallium arsenide, uranium, sulphur, quartz…
Read MoreCrystal Structure: CIF Source: Ulrich F, Zachariasen W Zeitschrift fur Kristallographie 62 (1925) 260-273 Ueber die Kristallstruktur des alpha- und $-beta Cd S,…
Read MoreCrystal Structure: CIF Source: American Mineralogist 40 (1955) 555-559 Hawleyite, isometric cadmium sulphide, a new mineral _database_code_amcsd 0000070 http://rruff.geo.arizona.edu/AMS/download.php?id=00160.cif&down=cif Simulated Powder XRD using…
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