Top new questions this week:
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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Greatest hits from previous weeks:
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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 ...
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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 ...
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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'...
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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 ...
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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 ...
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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 ...
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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'?
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Can you answer these questions?
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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 ...
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I generated the following SQS cell using ATAT(the sructure is converted to POSCAR format)
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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 ...
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