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Matter Modeling

Self-Learner

 Self-Learner
Answer your own question with score of 3 or more.
Awarded 107 times.
How to convert packmol output to VASP format?
Awarded Jul 30 at 17:06
Getting the Phonon Dispersion Using fix phonon in LAMMPS
Awarded Jul 12 at 16:25
How may I get reasonable lattice constants of hybrid halide perovskite material ((BA)2PbBr4 here) using SIESTA?
Awarded Jul 2 at 4:17
Reading DCD files using Python without using third party packages?
Awarded May 20 at 15:56
XCrySDen installation
Awarded May 10 at 19:33
How to plot the dielectric function calculated with Yambo?
Awarded May 7 at 15:42
How to add atom attribute molecule for each layer in LAMMPS?
Awarded Apr 12 at 8:18
What is the Hamiltonian in the adiabatic connection?
Awarded Apr 9 at 23:51
Velocity autocorrelation function for molecular dynamics trajectory
Awarded Feb 16 at 15:04
About neigh_modify and dangerous builds in LAMMPS
Awarded Nov 13, 2023 at 16:49
Verifying periodicity of crystalline orbital modulus in PySCF
Awarded Sep 28, 2023 at 23:57
Work of Separation
Awarded Aug 7, 2023 at 8:56
VASP - suggestion on optimization of interfaced slabs
Awarded Aug 2, 2023 at 4:28
Valence correction by adding formal charge in RDKit
Awarded May 11, 2023 at 17:48
Start a CI calculation from HF/DFT chkfile in PySCF
Awarded May 2, 2023 at 13:08
Where can I find the MASTANI-2014 tutorial files?
Awarded Apr 14, 2023 at 18:36
Confusion regarding specifying a k-point path for phonon dispersions/bandstructure plots
Awarded Feb 27, 2023 at 6:50
Scripts to extract data from MOPAC calculations?
Awarded Feb 24, 2023 at 13:17
ssr functional for the dft=userd in MRCC package
Awarded Feb 8, 2023 at 1:07
Is it possible to restrict the calculation of frequencies in ORCA program?
Awarded Jan 20, 2023 at 9:10
Confused about Effective Screening Medium for surfaces
Awarded Jan 10, 2023 at 20:17
How is the tight binding model derived from the Kohn-Sham DFT energy?
Awarded Dec 22, 2022 at 4:40
ERROR: Quantum ESPRESSO compiling under Intel oneAPI
Awarded Nov 23, 2022 at 14:06
How to orient the protein for lipid bilayer simulation in Gromacs
Awarded Nov 22, 2022 at 9:05
How to install pre-compiled Gaussian16 (Rev.A.03) and blurred font of GaussView6 on ARM Mac
Awarded Oct 10, 2022 at 18:00
References related to the molecular distance geometry problem (estimating true distances based on noisy distances)
Awarded Sep 24, 2022 at 19:47
Different band structure in supercell, but not due to band folding
Awarded Sep 13, 2022 at 7:27
Interface between PySCF and Molpro
Awarded Sep 11, 2022 at 1:52
Scales for simulation
Awarded Jul 7, 2022 at 4:04
Is the HOMO energy obtained from GW calculation always a value relative to the vacuum energy (-Ip)?
Awarded May 28, 2022 at 4:10
Successfully running parallel gas phase calculation on AMD cloud instance but implicit solvent fails (Local Intel workstation successfully runs both)
Awarded May 19, 2022 at 22:30
Raman Spectra in Quantum Espresso
Awarded May 19, 2022 at 3:34
ORCA: Dipole moment of LiH from SP calculation
Awarded May 12, 2022 at 19:20
How are 1-electron and 2-electron integrals done in PySCF?
Awarded Apr 30, 2022 at 13:43
Convert SMILES format to Amino Acid masses using RDKit - Cyclopeptides
Awarded Mar 27, 2022 at 17:48
How do you approach solving for lattice constants (a, b, and c) for orthorhombic structures using Quantum Espresso?
Awarded Mar 16, 2022 at 10:17
How to generate a 3D electron density surface from fchk file using GaussView 6 without Gaussian
Awarded Feb 6, 2022 at 18:35
Two-stage unbinding & binding energies with DFT
Awarded Feb 6, 2022 at 10:11
Optical spectra beyond electric dipole approximation
Awarded Dec 31, 2021 at 17:03
How to plot molecules with angles and bond lengths
Awarded Dec 30, 2021 at 18:51
Are there any other options beyond increasing the k-sampling and the number of unoccupied bands, to achieve better results?
Awarded Dec 9, 2021 at 7:07
ASE convesion of Trajectory file to XDATCAR
Awarded Dec 9, 2021 at 7:02
Which one should be investigated first? dynamic stability or magnetic stability?
Awarded Dec 6, 2021 at 5:57
Lattice Thermal conductivity calculation error
Awarded Dec 3, 2021 at 15:10
Qualitatively, How do MEAM Potentials Work?
Awarded Nov 29, 2021 at 18:08
Open source FCI solvers for exact diagonalization of the many-electron Hamiltonian
Awarded Nov 25, 2021 at 5:49
How to work with unit cells in Vesta
Awarded Nov 8, 2021 at 10:46
Case study : Symmetry operation between VASP and Quantum espresso
Awarded Nov 6, 2021 at 17:16
Convert XYZ coordinates to Z-matrix
Awarded Nov 2, 2021 at 17:04
How to extract specific frames/model from a multi model pdb file?
Awarded Oct 18, 2021 at 15:26
Evaluating Seebeck coefficient using DFT
Awarded Oct 15, 2021 at 3:20
Variable Cell Optimization of Halfnium Crystal
Awarded Oct 2, 2021 at 19:25
Soil Modelling: Getting accurate Thermal Conductivity values
Awarded Sep 27, 2021 at 2:05
Change in RDKit's encoding of InChi?
Awarded Sep 16, 2021 at 19:41
KSpace style for hybrid/overlay table and dipole?
Awarded Aug 21, 2021 at 0:36
Analytic solution of Boltzmann equation
Awarded Aug 10, 2021 at 14:07
Band structure output from Exciting - what are the X units?
Awarded Jul 30, 2021 at 20:15
How to visualize pores using material studio?
Awarded Jul 20, 2021 at 15:19
Help with definitions in k-space twisted bilayer graphene model
Awarded Jul 20, 2021 at 15:19
How can I modify the Martini v2 or v3 force field to increase the Lennard Jones potential well depth (epsilon)?
Awarded Jul 18, 2021 at 3:11
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