Basis Set Converter Web Application
The following is the Web Application built using Python, BSE and Streamlit that allows inter-conversion between various basis set formats used by different…
Read MorePosts related to quantum chemistry and related computer codes like PySCF, CrysX, TURBOMOLE, Quantum ESPRESSO, etc.
The following is the Web Application built using Python, BSE and Streamlit that allows inter-conversion between various basis set formats used by different…
Read MoreGet 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 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…
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