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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 calcuate the Hubbard Parameter U/J for Quantum Espresso? [SOLVED]

DFT Quantum EspressoFeb 10, 2018 Manas Sharma

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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How to calculate the band gap from SCF calculation? [QUANTUM ESPRESSO]

Quantum EspressoFeb 10, 2018Feb 10, 2018 Manas Sharma

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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ZnS (Wurtzite) – DFT Study

DFT Simulations DatabaseDec 24, 2017Jan 22, 2018 Manas Sharma

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

DFT Simulations DatabaseDec 24, 2017Jan 22, 2018 Manas Sharma

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

DFT Simulations DatabaseDec 24, 2017 Manas Sharma

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

DFT Simulations DatabaseDec 22, 2017 Manas Sharma

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

DFT Simulations DatabaseDec 22, 2017Dec 22, 2017 Manas Sharma

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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Germanium – DFT Study

DFT Simulations DatabaseDec 20, 2017Dec 20, 2017 Manas Sharma

Crystal Structure: CIF Source: Cooper A S Acta Crystallographica 15 (1962) 578-582 Precise lattice constants of germanium, aluminum, gallium arsenide, uranium, sulphur, quartz…

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CdS (Wurtzite) – DFT Study

DFT Simulations DatabaseDec 19, 2017Dec 20, 2017 Manas Sharma

Crystal Structure: CIF Source: Ulrich F, Zachariasen W Zeitschrift fur Kristallographie 62 (1925) 260-273 Ueber die Kristallstruktur des alpha- und $-beta Cd S,…

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CdS (cubic) – DFT Study

DFT Simulations DatabaseDec 19, 2017Dec 25, 2017 Manas Sharma

Crystal 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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