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Matter Modeling

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Awarded 806 times.
Why does the magnetic structure change after non-collinear AFM band calculation in SIESTA?
Awarded 3 hours ago
Symmetry of intermediate compositions in solid solution. Finding lowest energy intermediate compositon
Awarded May 5 at 7:47
Is there a typo in this open shell CCSD formula from Scuseria?
Awarded May 3 at 11:08
After optimizing all of my structures, I discovered that one of them needs tighter convergence criteria. Is it mandatory for all to be re-done?
Awarded Apr 28 at 18:31
Symmetry error in slab relaxation calculation with quantum espresso pw.x
Awarded Apr 26 at 3:38
Elec: transfer matrix has 0 elements. The self-energy cannot be calculated. Please check your electrode electronic structure
Awarded Apr 17 at 4:38
Tools for symbolic calculations of quantum transport using the Keldysh NEGF formalism [closed]
Awarded Apr 14 at 10:00
What does ns/day mean in high-performance computing?
Awarded Apr 9 at 15:46
Programs for file transfer/visualization between remote cluster and laptop
Awarded Apr 8 at 20:19
Quantum ESPRESSO relaxation not converging (BFGS)
Awarded Apr 1 at 4:28
Limitations of machine learning in predicting perovskite band gaps?
Awarded Mar 30 at 11:46
(post deleted or otherwise unavailable)
Awarded Mar 25 at 16:27
Help with VC Relaxation and Supercell Optimization for Doped WS₂ monolayer
Awarded Mar 15 at 20:33
How to read Quantum Espresso output files with BURAI?
Awarded Mar 14 at 14:18
Wannier90 and Tight Binding Models
Awarded Mar 13 at 11:42
How to write a LAMMPS dump command compatible with ASE that includes forces and energy?
Awarded Mar 12 at 5:27
Is there a tool to import Pyscf output into Psi4?
Awarded Mar 9 at 4:36
Is it possible to recover the protein structure after conversions PDB->XYZ->PDB?
Awarded Mar 6 at 14:11
Input file request for calculating the Pockels coefficient in Abinit?
Awarded Feb 26 at 5:25
By optical properties, do we consider charged excitation or neutral excitation?
Awarded Feb 22 at 9:11
How can be the radius of the atom determined from the RDF?
Awarded Feb 21 at 13:05
How to create a PSF file for simple molecular structure that is custom made?
Awarded Feb 19 at 15:35
What considerations must be made when selecting a basis set?
Awarded Feb 10 at 21:19
Producing different volumes for the same structure
Awarded Feb 5 at 23:40
Clustering Algorithms with Periodic Boundary Conditions
Awarded Jan 31 at 8:16
DFT with VASP converges to an energy higher in the SCF cycle for a slab of 36 Au atoms
Awarded Jan 30 at 18:45
Z2 Topological Invariant for 2D Systems
Awarded Jan 29 at 21:13
Error in routine card_atomic_positions (2): two occurrences
Awarded Jan 28 at 18:48
Why does SIESTA 5.0.1 fail to run in parallel but working in serial execution?
Awarded Jan 17 at 9:46
(post deleted or otherwise unavailable)
Awarded Jan 15 at 12:56
What Are the Current Limits of Powder X-Ray Diffraction (PXRD) in Solving Crystal Structures?
Awarded Jan 9 at 14:50
Space Charge and Townsend Discharge
Awarded Jan 9 at 8:01
Apparent asymmetry in atomic orbital coefficients for Wannier function construction in 1D
Awarded Jan 4 at 21:33
How to calculate bond potential (in eV) in elementary and binary crystals like Si, Ge, AlAs, CdSe, etc. using Quantum Espresso?
Awarded Jan 1 at 19:10
Carrying Out Geometry Optimisations in CASTEP, Energies Increasing And Calculations Run Indefinitely
Awarded Dec 24, 2024 at 2:07
Why is there a difference between the ma-def2-tzvp basis set used in ORCA and downloaded from official website?
Awarded Dec 15, 2024 at 10:40
Switching Amber Versions Mid-Project
Awarded Dec 12, 2024 at 20:01
Does the charged defect assume that electrons are localized around the defect? (in VASP DFT calculation)
Awarded Dec 12, 2024 at 13:16
How can I use vasp for calculating different cell volumes by adjusting cell parameters
Awarded Dec 12, 2024 at 12:51
Persistent errors in single equilibrium calculations (Thermo-Calc)
Awarded Dec 7, 2024 at 13:26
How to Analyze the Effect of a Dopant Atom on the Band Gap Using Supercell and Band Structure Calculations?
Awarded Dec 4, 2024 at 17:11
Crystallographic Specific Mean Free Path (MFP) Derivations: High-Symmetry Direction Mapping and Band Slope Selection
Awarded Dec 3, 2024 at 19:09
(post deleted or otherwise unavailable)
Awarded Nov 24, 2024 at 20:33
What software can we use to plot magnetically induced currents in aromatic compounds?
Awarded Nov 19, 2024 at 15:22
Quantum espresso pseudopotential convergence test
Awarded Nov 18, 2024 at 7:41
van der Waals interactions?
Awarded Nov 18, 2024 at 6:36
Why is my sum of squares of molecular orbital coefficients not 1.0?
Awarded Nov 17, 2024 at 23:06
How can I interpret the description part in POTCAR of VASP
Awarded Nov 14, 2024 at 3:38
How to correctly set the high-symmetry point path block when there are breakpoints in the recommended path?
Awarded Nov 13, 2024 at 1:42
Inverse Fourier Transform of the bosonic response function from TDOFDFT
Awarded Nov 3, 2024 at 0:26
Obtaining unrealistically high values for slice energy of a crystal plane
Awarded Nov 2, 2024 at 9:09
Plotting the Electrostatic Potential from VASP
Awarded Oct 29, 2024 at 15:41
Help required in reducing VASP memory usage
Awarded Oct 23, 2024 at 9:35
Optimal Structure Optimization Strategies for Aliovalent Doping
Awarded Oct 19, 2024 at 9:03
(post deleted or otherwise unavailable)
Awarded Oct 18, 2024 at 18:02
Creating RDkit script to show how SMILES strings translate from the structure like the wikipedia image
Awarded Oct 18, 2024 at 10:51
Symmetric coupling energy calculation using DFT
Awarded Oct 12, 2024 at 17:03
phonon properties
Awarded Oct 10, 2024 at 13:46
Error while doing ESM in QuantumEspresso/7.3.1
Awarded Oct 7, 2024 at 22:36
How may I fix the magnetic moment of a system in a QE calculation?
Awarded Sep 27, 2024 at 18:33
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