## Geometry Optimization Algorithms and implementations using Quantum ESPRESSO

So, I’ve been using Quantum ESPRESSO (QE) for a while now. And it’s relaxation (optimization) functionality as well. Now, although I had a…

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# BragitOff.com

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# Category: DFT

## Geometry Optimization Algorithms and implementations using Quantum ESPRESSO

## Atomic Form Factor Calculator and Table

## Bulk Modulus calculation using Quantum ESPRESSO

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

## TiO2 (Rutile) – DFT Study

## CdTe (zinc blende) – DFT Study

## CdSe (Wurtzite) – DFT Study

## ZnS (Wurtzite) – DFT Study

## ZnS (cubic) – DFT Study

## Dysprosium (Dy-HCP) – DFT Study

Posts on Density Functional Theory(DFT) and Quantum Espresso

So, 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…

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…

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