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Matter Modeling

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First question with score of 1 or more.
Awarded 1328 times.
Partial Hessian vibrational analysis (PHVA) of adsorption in MOFs
Awarded yesterday
When performing the transiesta calculation, the device does not converge
Awarded 2 days ago
NaN result using ShengBTE
Awarded Dec 5 at 17:26
How to Analyze the Effect of a Dopant Atom on the Band Gap Using Supercell and Band Structure Calculations?
Awarded Dec 4 at 16:33
Creating a surface with ASE (Atomic simulation Environment)
Awarded Dec 4 at 13:26
Crystallographic Specific Mean Free Path (MFP) Derivations: High-Symmetry Direction Mapping and Band Slope Selection
Awarded Dec 3 at 19:51
Dataset of 2D/3D potential energy surfaces, excited states
Awarded Dec 3 at 13:11
VASP Molecular Dynamics Simulation
Awarded Dec 2 at 12:48
Vasp encut convergence [closed]
Awarded Dec 1 at 20:07
Why converge energy vs. Ecut when k-points is the bottleneck?
Awarded Nov 30 at 13:17
Adsorption energy calculations using quantum espresso through BURAI
Awarded Nov 29 at 12:20
MD calculation of hexagonal boron nitride using LAMMPS
Awarded Nov 28 at 9:54
RDKit SetScale method for drawing
Awarded Nov 27 at 0:26
How to find the number of plane waves considered for the wavefunctions on Abinit?
Awarded Nov 20 at 14:51
What is the proper interpretation of the output 'HF' energy of a ground-state Gaussian 16 calculation using the opt keyword (B3LYP)?
Awarded Nov 19 at 18:15
How to optimize the structure of the HEMO group
Awarded Nov 18 at 17:15
Quantum espresso pseudopotential convergence test
Awarded Nov 18 at 13:22
Why is my sum of squares of molecular orbital coefficients not 1.0?
Awarded Nov 17 at 10:41
How can I interpret the description part in POTCAR of VASP
Awarded Nov 13 at 7:48
How to correctly set the high-symmetry point path block when there are breakpoints in the recommended path?
Awarded Nov 12 at 15:16
Algorithm used by VASP for lm decomposition while writing the PROCAR file
Awarded Nov 12 at 7:20
How can I fix wrong number of k-points error in Qantum ESPRESSO while running pw2wannier90.x?
Awarded Nov 10 at 19:37
Why is it PT symmetry not TP symmetry for Kramer Degeneracy
Awarded Nov 8 at 2:17
(post deleted or otherwise unavailable)
Awarded Nov 6 at 12:40
Error in VMD when trying to visualize MD trajectory
Awarded Nov 6 at 12:40
I am performing Spin polarized optimization of Fe2O3 unit cell but my SCF loop is not converging
Awarded Nov 4 at 8:50
QUICK energy calculations in Amber Tools, vs Gaussian 16, vs Open Babel MMFF94
Awarded Nov 4 at 6:05
Inverse Fourier Transform of the bosonic response function from TDOFDFT
Awarded Nov 3 at 7:04
Understanding the Quantum Espresso output format for computing the DoS and pDoS
Awarded Nov 3 at 0:20
Obtaining unrealistically high values for slice energy of a crystal plane
Awarded Nov 2 at 0:33
Gaussian 16 input error when using the Gen option, and when using geom=allcheck
Awarded Nov 1 at 15:35
Is there an optimal way to simulate the material with nearest, next-nearest and 2nd-next-nearest Heisenberg exchange interaction?
Awarded Nov 1 at 11:41
TDDFT in VASP, missing data
Awarded Oct 30 at 17:04
Selection of nq1, nq2 and nq3
Awarded Oct 28 at 19:21
Backmapping problem from martini to charmm36
Awarded Oct 28 at 19:16
electron/hole doping using VASP
Awarded Oct 28 at 7:52
Molecular dynamics and chemical reactions
Awarded Oct 28 at 4:36
Orbital magnetization calculation in Quantum ESPRESOO
Awarded Oct 23 at 7:25
pseudohydrogen (Z = 1.25) surface passivation in SIESTA
Awarded Oct 22 at 15:56
Help required in reducing VASP memory usage
Awarded Oct 21 at 11:35
Practical example geometry optimization
Awarded Oct 21 at 10:40
Spack Installation of Quantum-espresso (QE) not enabled to read data from a SCF calculation for input to a NSCF calculation
Awarded Oct 21 at 2:36
After local heat treatment of VT22 alloy with SP15 wire, a region with increased microhardness (494 HV). What structure could be in this zone?"
Awarded Oct 20 at 13:09
Molecular orbital *.cube file using denchar from Siesta output
Awarded Oct 19 at 14:02
Optimal Structure Optimization Strategies for Aliovalent Doping
Awarded Oct 19 at 14:02
Inquiry on Material Selection for Rapid Shape Transformation Under Electrical Control and High Mechanical Load
Awarded Oct 19 at 14:02
Spontaneous polarization of WSe2 using VASP
Awarded Oct 18 at 8:03
How to unfold band structure of supercell in Quantum Espresso for noncollinear case?
Awarded Oct 16 at 12:08
Definition of electron-phonon matrix elements in PySCF
Awarded Oct 16 at 0:09
Understanding Oxidation States and Magnetic Moments in Multivalent Transition Metal Oxides
Awarded Oct 14 at 8:41
Symmetric coupling energy calculation using DFT
Awarded Oct 12 at 16:42
phonon properties
Awarded Oct 10 at 15:33
One-particle coupling coefficient in CI
Awarded Oct 10 at 7:27
ASE apply strains to entire cell
Awarded Oct 9 at 22:50
Program for obtaining the distance between protein and bound tRNA
Awarded Oct 9 at 20:55
Hydrogen atom orbital calculations using Quantum-Espresso and Octopus
Awarded Oct 5 at 16:16
Hydrogen adsorption on 2D materials storage
Awarded Oct 1 at 12:45
Gaussian 16 input syntax error with Last state= "IOpZ"
Awarded Sep 30 at 19:25
How may I fix the magnetic moment of a system in a QE calculation?
Awarded Sep 27 at 20:19
How to read prefix.wfc_r1 file from quantum espresso?
Awarded Sep 27 at 14:16
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