Nanocluster Global Optimization using CALYPSO and Quantum ESPRESSO
Get a license for CALYPSO by going to this page and filling out the form. Then download the latest CALYPSO package as well…
Read MorePosts on Density Functional Theory(DFT) and Quantum Espresso
Get a license for CALYPSO by going to this page and filling out the form. Then download the latest CALYPSO package as well…
Read MoreSo, I’ve been using Quantum ESPRESSO (QE) for a while now. And it’s relaxation (optimization) functionality as well. Now, although I had a…
Read MoreIf you follow my blog, then you’d probably remember how I tried to write a powder X-Ray diffraction (XRD) pattern simulator quite a…
Read MoreTutorial Quantum ESPRESSO has a package called ev.x that can be used to calculate the bulk modulus of a material. ev.x basically offers…
Read MoreOne of the major drawbacks of the conventional DFT methods like LDA & GGA is the underestimation of band-gap. This occurs because of…
Read MoreCrystal Structure: CIF Source: Meagher E P, Lager G A The Canadian Mineralogist 17 (1979) 77-85 Polyhedral thermal expansion in the TiO2 polymorphs:…
Read MoreCrystal Structure: CIF Source: Wyckoff R W G Crystal Structures 1 (1963) 85-237 Second edition. Interscience Publishers, New York, New York Note: ZnS…
Read MoreCrystal Structure: CIF Source: Wyckoff, R. W. G. Second edition. Interscience Publishers, New York, New York Note: wurtzite structure Crystal Structures, 1963, 1,…
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…
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