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Matter Modeling

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First question with score of 1 or more.
Awarded 1414 times.
Symmetry of intermediate compositions in solid solution. Finding lowest energy intermediate compositon
Awarded May 5 at 8:27
Is there a typo in this open shell CCSD formula from Scuseria?
Awarded May 2 at 12:22
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 18:16
Problem when performing the calculation of projected transmission using TBTrans
Awarded Apr 27 at 2:41
How may I make a heterostructure from two different crystal structures with different shapes?
Awarded Apr 26 at 16:50
Symmetry error in slab relaxation calculation with quantum espresso pw.x
Awarded Apr 25 at 21:34
How does CRYSTAL14 properties use fort.98 to generate 3D charge density from ECH3?
Awarded Apr 24 at 4:03
How to specify isotopes in PySCF?
Awarded Apr 23 at 15:42
How to find the symmetry unique atoms of a molecule with a specified point group by any software or tool?
Awarded Apr 17 at 17:04
How to Keep Spin Vectors Fixed in Non-Collinear Antiferromagnetic SIESTA Calculations？
Awarded Apr 14 at 15:08
Fourier transform expression of the coulomb interaction between the sheets(graphene)
Awarded Apr 14 at 3:57
Elec: transfer matrix has 0 elements. The self-energy cannot be calculated. Please check your electrode electronic structure
Awarded Apr 12 at 14:03
Creating a polymer chain in WebMO's QOOL system
Awarded Apr 11 at 3:48
Correct process to calculate ZrN with defects
Awarded Apr 7 at 21:13
Quantum Espresso NEB String Length Dramatically Increasing Without Energy Changes (HfO2, neb.x)
Awarded Apr 6 at 21:46
How may I know how thermal expansion happens as a function of temperature, with AIMD?
Awarded Apr 3 at 15:05
Standing excitons in boron-doped diamond
Awarded Apr 2 at 19:09
Are PAO.Basis and PAO.BasisSizes able to be used with the same or different tag in the SIESTA input file?
Awarded Apr 1 at 21:03
Limitations of machine learning in predicting perovskite band gaps?
Awarded Mar 30 at 11:06
Quantum ESPRESSO relaxation not converging (BFGS)
Awarded Mar 30 at 6:11
What does "200 nanoseconds of simulation" mean?
Awarded Mar 26 at 2:36
Which S structure to use for chemical overpotenital
Awarded Mar 24 at 11:05
Best practices for statistical error estimation in molecular dynamics
Awarded Mar 24 at 10:56
How do I create a 2D bandstructure contour plot using Quantum Espresso?
Awarded Mar 18 at 10:35
Toughness of ceramic and metal
Awarded Mar 16 at 11:27
When (if ever) siesta-bdg will be deployed? [closed]
Awarded Mar 14 at 23:49
SCDM for bands around Fermi level: VASP-Wannier90
Awarded Mar 14 at 23:49
2-dimensional V2C, V-V bonds formation
Awarded Mar 14 at 6:50
Wannier90 and Tight Binding Models
Awarded Mar 13 at 11:49
Help with VC Relaxation and Supercell Optimization for Doped WS₂ monolayer
Awarded Mar 13 at 5:16
How to write a LAMMPS dump command compatible with ASE that includes forces and energy?
Awarded Mar 12 at 3:22
Conversion of Gromacs topology to amber or ORCA
Awarded Mar 5 at 11:05
(post deleted or otherwise unavailable)
Awarded Mar 5 at 11:05
installing GROMACS in google colab
Awarded Mar 2 at 10:25
I wanted XCrySDen on ubuntu 20.04 but failed at intallation of "libtogol2"
Awarded Feb 28 at 6:26
K K' spin valleys in QuantumATK
Awarded Feb 26 at 21:31
Lock the cell shape in ASE (alternative to ISIF=8 VASP)
Awarded Feb 26 at 4:56
Input file request for calculating the Pockels coefficient in Abinit?
Awarded Feb 26 at 0:25
How to find global minima of actinide complexes?
Awarded Feb 25 at 18:41
Why do I get this error: "QPErr --- A syntax error was detected in the input line" in Gaussian?
Awarded Feb 25 at 17:42
Is it possible to do a a total energy,wavefunction, electron density calculation in GPAW without the relaxation?
Awarded Feb 24 at 17:49
Molecular orbitals for molecule C8F8 are not normalised to unity
Awarded Feb 24 at 14:07
Internal Formats used in Chemical Simulations
Awarded Feb 23 at 7:45
Is the following self-consistent energy calculation of a GaAs supercell correct?
Awarded Feb 22 at 22:03
Evaluation of Hartree-like potential between orbitals in PySCF
Awarded Feb 22 at 9:18
How can be the radius of the atom determined from the RDF?
Awarded Feb 21 at 13:32
VASPKIT Dipole Moment Elements
Awarded Feb 19 at 15:51
CP2K: How to Define a Molecule and Restrict Lennard-Jones Interactions Within It?
Awarded Feb 18 at 14:33
monolayer TMD HSE06 calculation
Awarded Feb 14 at 8:33
What is a good database for testing the accuracy of a new quantum chemistry software?
Awarded Feb 13 at 6:18
What considerations must be made when selecting a basis set?
Awarded Feb 10 at 20:56
I performed VC-RELAX but do the final coordinates miss atoms?
Awarded Feb 10 at 4:52
How to read the initial MO guess in GAMESS-US
Awarded Feb 7 at 17:49
Molecular dynamics in understanding the structure of a given protein
Awarded Feb 7 at 16:42
Is it possible to obtain occupied Wannier functions in Wannier90 for isolated + entangled bands?
Awarded Feb 7 at 15:33
POSCAR file for an isolated methane molecule
Awarded Feb 7 at 14:34
Producing different volumes for the same structure
Awarded Feb 5 at 22:48
Questions regarding the first brillion zone and heat capacity calculations
Awarded Feb 4 at 13:04
How to put complex coordination constraints on pyscf like gaussian gic
Awarded Feb 4 at 11:07
What exactly is an integrator?
Awarded Feb 1 at 11:09
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