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Matter Modeling

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First retag.
Awarded 55 times.
Can someone please help me with this error associated with slurm workload manager
Awarded Jun 24 at 14:42
What is the unit of (Sz) value in the figure of spin texture?
Awarded Mar 4 at 6:56
(post deleted or otherwise unavailable)
Awarded Jul 19, 2023 at 5:33
The meaning of some HPC vocabulary
Awarded Jul 11, 2023 at 11:12
How to build a unit cell in ASE?
Awarded May 9, 2023 at 15:36
Running an ORCA calculation from Python
Awarded Mar 7, 2023 at 13:06
What does a density of states (DOS) plot show?
Awarded Mar 6, 2023 at 12:21
How to simulate on a computer dissolution of one substance by another?
Awarded Dec 17, 2022 at 17:34
Why am I losing bonds when I use PACKMOL on two proteins?
Awarded Dec 10, 2022 at 10:56
Studying computing on HSE06 in VASP
Awarded Nov 5, 2022 at 17:07
What are the types of density matrix mixing methods?
Awarded Sep 3, 2022 at 21:50
Should I add vdW interaction to estimate chemical potential of metallic elements?
Awarded Jul 30, 2022 at 14:28
Which programs can calculate corrections to the Born-Oppenheimer approximation?
Awarded Jun 7, 2022 at 14:26
How to build cartesian representations of spherical Gaussian basis functions?
Awarded May 22, 2022 at 17:27
How do I find out the subdivisions N_1, N_2 and N_3 in BAND STRUCTURE? [closed]
Awarded May 20, 2022 at 19:20
Why is there a deviation between the experimentally calculated values and theoretical done by DFT calculation? [duplicate]
Awarded Jan 5, 2022 at 0:51
VMD polymer draws multiple bonds
Awarded Dec 5, 2021 at 13:57
Simulation of charged species with plane-waves in Quantum Espresso
Awarded Oct 21, 2021 at 14:11
Evaluating Seebeck coefficient using DFT
Awarded Sep 29, 2021 at 12:41
A mapping between effective potential and non-interacting electrons moving on the potential
Awarded Aug 25, 2021 at 10:27
How to do a proper relaxation of the multicomponent structure?
Awarded Aug 20, 2021 at 18:10
How to use the ev.x tool in Quantum ESPRESSO?
Awarded May 13, 2021 at 9:08
Problem obtaining a Raman spectra of a graphene structure
Awarded Apr 23, 2021 at 18:31
Analyzing MD trajectory: molecule orientation
Awarded Mar 23, 2021 at 15:26
Analyzing MD trajectory: molecule orientation
Awarded Mar 23, 2021 at 14:52
Is there a software package to analyse interactions in crystals? [closed]
Awarded Mar 14, 2021 at 21:33
SCAN-RVV10 geometry optimization
Awarded Mar 5, 2021 at 12:50
Troubleshooting mechanistic calculation: Transition state energy and intermediate energy too close [closed]
Awarded Feb 12, 2021 at 13:33
Relax vs VC-Relax for interstitial incorporation energy
Awarded Dec 1, 2020 at 11:19
Calculating hyperpolarizability in NWChem
Awarded Nov 30, 2020 at 10:02
How to start with the optical properties of 2D materials with the VASP code?
Awarded Nov 28, 2020 at 23:56
Electron Affinity of Semiconductors via DFT
Awarded Oct 16, 2020 at 23:06
What is Surface termination and how to make surface termination of a crystal structure?
Awarded Aug 23, 2020 at 20:31
How would you report the lattice parameters of an alloy, modelled using a supercell
Awarded Aug 16, 2020 at 12:07
Docking proteins with glycans
Awarded Aug 8, 2020 at 6:41
Ab initio molecular dynamics to check material stability at finite temperature
Awarded Jul 12, 2020 at 9:56
How to do periodic DFT calculations using Quantum ESPRESSO?
Awarded Jun 11, 2020 at 22:27
How to calculate Special Quasirandom Structure with local ordering?
Awarded Jun 8, 2020 at 8:30
Materials Modeling with Raspberry Pi?
Awarded Jun 2, 2020 at 3:26
Norm-Conserving or Ultrasoft, which pseudopotential to choose?
Awarded May 23, 2020 at 13:41
Are there any open source software for calculating the rotational and translational entropy of molecules?
Awarded May 21, 2020 at 12:56
When running DFT on Q-Chem with an HPC cluster, why is parallelization with OpenMP faster than with MPI?
Awarded May 18, 2020 at 11:41
What contributes to the total enthalpy of a system?
Awarded May 18, 2020 at 6:19
What is the importance of electron interaction on dielectric response of crystals?
Awarded May 18, 2020 at 1:51
Do eigenvalues in DFT mean anything?
Awarded May 16, 2020 at 6:31
How to swap orbitals in ORCA?
Awarded May 16, 2020 at 6:26
Spin State of Transition Metal complex
Awarded May 15, 2020 at 9:55
How can I create a .CIF file from x-ray diffraction data in a paper, for compound not found in crystallographic database
Awarded May 9, 2020 at 12:40
Hexagonal lattice optimization
Awarded May 3, 2020 at 16:41
What are the situations/problems where Born-Oppenheimer approximation is invalid?
Awarded May 2, 2020 at 21:32
What is the closest thing we have to "the" universal density functional?
Awarded Apr 29, 2020 at 22:35
What are the different ways of calculating dispersion constants?
Awarded Apr 29, 2020 at 22:26
What are the different ways of calculating dispersion constants?
Awarded Apr 29, 2020 at 17:53
In molecular mechanics, how are van der Waals forces modelled?
Awarded Apr 29, 2020 at 17:35
What are the main computational frameworks used in materials modeling?
Awarded Apr 28, 2020 at 21:27