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Top new questions this week:

Can a highly-cited published paper have this type of error?

I know the title sounds opinion-based (and admitedly, part of my question is), but I will try to bring more practical elements to the question: Here is my problem: I have been testing a force field ...

molecular-dynamics crystallography lammps publishing  
asked by Barbaud Julien 25 votes
answered by Nike Dattani 22 votes

Looking for crystal generator library

I am looking for a C or a C++ library that can do crystal generation, that is, multiply unit cells in one or more directions with symmetry information. (in other words, generate supercells). I have ...

software-recommendations crystallography programming  
asked by alfC 11 votes

Accuracy trade-off between energy and density in DFT calculations

Consider the following situation that the exchange-correlation term (e.g., B3LYP) overestimates the energy in a system (i.e., a simpler one (e.g., LDA) is sufficient in the system). In this case, my ...

asked by neco 9 votes
answered by wzkchem5 7 votes

How to use VEDA to analyze vibrational energy distribution?

In my bachelor thesis, I am trying to use the VEDA program to analyze the vibrational energy distribution to associate different vibrations to the calculated modes from gaussian. I am stuck now ...

software software-assistance software-input-file-request  
asked by Till 7 votes

Geometry optimization using DFT

I have been attempting to optimize the structure of a Si nanowire using SIESTA. The original structure fed into the optimization is as follows. Once it is optimized, the structure would change to ...

density-functional-theory band-structure geometry-optimization siesta  
asked by PBH 7 votes

Are there any benchmark test sets for UV-vis absorption maxima?

In computational chemistry, I have come across many test sets which are used to benchmark a new method. For example, the G2 test set for thermochemical calculations (heats of formation). There is the ...

reference-request spectroscopy uv-vis-spectroscopy  
asked by S R Maiti 6 votes
answered by wzkchem5 2 votes

Steps to obtain ionic diffusivity using AIMD

I read a paper and the authors wrote they use AIMD to estimate the ionic diffusivity of materials. I wonder steps to obtain the value at different temperatures. What are the input and output of ...

vasp software-input-file-request aimd  
asked by Binh Thien 6 votes

Greatest hits from previous weeks:

Derivation of Slater-Koster equations

I am trying to derive the Slater-Koster equations (Table. 1 of Ref. 1) for the two-centre approximation of hopping integrals between atomic orbitals. I understand that Slater-Koster approximates the ...

electronic-structure quantum-mechanics tight-binding  
asked by kat 21 votes
answered by Anyon 10 votes

Getting different total magnetic moment in 'scf' and 'vc-relax' calculations in Quantum ESPRESSO

I am performing a spin polarized DFT calculations in Quantum Espresso on a Co2MnSi ferromagnetic crystal. For this I have performed these steps: 1) Performed ...

density-functional-theory quantum-espresso magnetism self-consistent-field cell-optimization  
asked by UJM 12 votes
answered by Kevin J. May 8 votes

What is matter modeling?

Perhaps a stupid question, but.. what is matter modeling? I've never heard of it, and a google search just returns news articles about this site that seem to assume you already know what it is. I can'...

terminology history  
asked by BlueRaja - Danny Pflughoeft 24 votes
answered by Nike Dattani 19 votes

Molden installation on macOS?

Today I tried to get an access to Molden to install it and use for processing the results of my calculations. Unfortunately the ftp seems to be down or is it only my personal connection issues? My ...

visualization-software molden  
asked by Dmitry Eremin 9 votes
answered by Cody Aldaz 12 votes

Since MKL is not optimized for AMD hardware, should I use a math library specific to AMD, or would an open-source one be just as good?

The codes for quantum mechanical calculations make heavy use of linear algebra, and it seems most of them delegate this task to time-tested and highly optimized libraries, instead of trying to deploy ...

software quantum-chemistry open-source high-performance-computing  
asked by ksousa 21 votes
answered by Susi Lehtola 17 votes

Is the number of possible Bravais lattices a mathematical fact?

Almost anyone that has taken a Solid State Physics course will know, that any 3D crystal must be in one of the 14 Bravais lattices due to symmetry operations and space filling. In 2015, a paper was ...

crystal-structure crystallography symmetry  
asked by Camps 18 votes
answered by Anyon 21 votes

What is nscf calculation in Quantum ESPRESSO?

I have been using 'nscf' for DOS calculation since it is faster and therefore possible to use a higher kpoints. But why is it faster? why not use it in the place of 'scf'?

density-functional-theory quantum-espresso self-consistent-field  
asked by Ashique Lal 14 votes
answered by Jack 9 votes

Can you answer these questions?

How to change the magnetization direction in Quantum ESPRESSO?

I have a magnetic crystal system. I want to calculate the total energy of the system if the magnetization direction is aligned in different directions such as [110], [010]. By default Quantum ESPRESSO ...

quantum-espresso band-structure magnetism spin-orbit-coupling spin-polarization  
asked by UJM 5 votes

Changing orientation of SQS structure generated from ATAT

I generated the following SQS cell using ATAT(the sructure is converted to POSCAR format) ...

ab-initio-calculations surfaces vesta special-quasirandom-structures alloy-theoretic-automated-toolkit  
asked by Aman 4 votes

SpinOrbit coupling in Siesta

I am going to simulate the electronic structure of the Au 111 surface including Fe-centered porphyrin on top. Since the molecule includes Fe, I first did spin-polarized calculations. Using converged ...

surfaces spin-orbit-coupling siesta  
asked by masoud 3 votes
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