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Matter Modeling

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 Popular Question
Question with 1,000 views. This badge can be awarded multiple times.
Awarded 821 times.
Choosing RAM, CPU time, # of cores, and other parameters for an MD run
Awarded 19 hours ago
Reorder the atoms in the POSCAR file
Awarded Nov 22 at 23:09
How to fix values of LANGEVIN_GAMMA in VASP?
Awarded Nov 20 at 13:34
Energy of each fragment in ORCA?
Awarded Nov 20 at 2:38
Where can the Pauli Exclusion Principle be found in DFT?
Awarded Nov 19 at 12:56
Getting the Phonon Dispersion Using fix phonon in LAMMPS
Awarded Nov 18 at 13:07
Get fractional coordinates from special Wyckoff positions
Awarded Nov 15 at 22:40
Is there any reason not to sum the kinetic and potential energy from an NPT simulation to get internal energy?
Awarded Nov 11 at 15:51
How can I predict the time of a simulation using Quantum ESPRESSO?
Awarded Nov 11 at 15:25
Calculation of DOS in HSE06
Awarded Nov 11 at 14:53
How is group theory used to deduce which of these integrals are equal to 0?
Awarded Nov 11 at 12:33
Quantum ESPRESSO "Error in routine do_projwfc (5010): reading projwfc namelist"
Awarded Nov 11 at 11:19
CCSD and CISD size-consistency problem
Awarded Nov 11 at 7:08
Does anyone know any software for MD simulation which include the effect of magnetic field?
Awarded Nov 11 at 2:54
How to export .xyz files from VESTA of crystal viewed along different crystallographic axes
Awarded Nov 11 at 2:26
computing cholesky errer in nscf calculations?
Awarded Nov 10 at 21:50
What functions other than Gaussians are used for orbital basis sets?
Awarded Nov 10 at 21:42
Monkhorst–Pack sampling: How many k points one should take
Awarded Nov 10 at 20:53
Geometry optimization with Moller-Plesset MP4
Awarded Nov 10 at 19:50
ORCA: Dipole moment of LiH from SP calculation
Awarded Nov 10 at 18:52
How does libxc calculate the potential of GGA functionals?
Awarded Nov 10 at 18:40
Alternatives to VEDA 4 vibrational energy distribution analysis software?
Awarded Nov 10 at 18:33
How to calculate the potential in Hubbard-U correction and when to apply it?
Awarded Nov 10 at 18:08
Apply DFT+U to Oxygen/Nitrogen p Orbitals
Awarded Nov 10 at 15:56
How to find out the multiplicities of molecules containing d and f block species?
Awarded Nov 10 at 15:42
How to edit the first line of XYZ file?
Awarded Nov 10 at 14:48
Why is it so hard to find the ground state of molecules with d-block or f-block elements?
Awarded Nov 10 at 14:34
How to delete a selection with Avogadro2 (Ubuntu 20.x)?
Awarded Nov 10 at 14:22
Is it possible to do a collinear spin-orbit calculation in Quantum ESPRESSO?
Awarded Nov 9 at 1:38
Convergence Issues in VASP Relaxation Calculations
Awarded Nov 7 at 10:57
How to calculate the d-band from pdos data?
Awarded Nov 6 at 10:11
What are some pros/cons of Quantum ESPRESSO and FLEUR?
Awarded Nov 5 at 12:36
How to calculate RDFs for MD trajectories without PBC, directly from coordinates? [closed]
Awarded Nov 4 at 14:40
VASP GW+SOC band structure calculations
Awarded Nov 3 at 10:57
How to create an effective INCAR setting in VASP for a heterostructure calculation？
Awarded Nov 2 at 12:43
What are the pitfalls for the simulation of MOF materials with VASP?
Awarded Oct 31 at 0:40
How does MOLPRO choose active orbitals in a CASSCF calculation?
Awarded Oct 30 at 6:42
Bans over comparative studies using Gaussian
Awarded Oct 25 at 15:50
How to construct thin film structure of desired thickness in quantum espresso?
Awarded Oct 23 at 16:19
Work Function Problem
Awarded Oct 23 at 5:07
Is there some free software to do Frank-Condon analysis?
Awarded Oct 23 at 4:38
Fermi Energy in Band Structure
Awarded Oct 20 at 17:17
I get an error 'Conversion from Z-matrix to cartesian coordinates failed' in Gaussian09. Any suggestions?
Awarded Oct 16 at 13:20
How could I generate the parameter of 'selective dynamics' in POSCAR with ASE?
Awarded Oct 16 at 12:57
How to plot HOMO-LUMO diagram using python?
Awarded Oct 16 at 11:14
SC vs NSC Fermi energy in VASP, which is correct?
Awarded Oct 14 at 13:34
Charge density convergence within VASP using spin polarized DFT+U
Awarded Oct 13 at 23:05
Rashba effect in 2D systems
Awarded Oct 13 at 9:38
What is the difference between orbital localisation and NBO?
Awarded Oct 11 at 10:38
How can I validate docking result without a co-crystallized ligand?
Awarded Oct 10 at 7:09
problem using GPAW in Google Colab
Awarded Oct 5 at 1:31
Why VESTA displays much more atoms beyond the cell boundaries?
Awarded Oct 3 at 22:36
Restart potential energy scan in Gaussian with additional scan points
Awarded Oct 2 at 15:36
Why are Norm-conserving Pseudopotentials considered so important?
Awarded Oct 1 at 23:32
How to choose between Molecular Dynamics and Monte Carlo when beginning to simulate either equilibrium or non-equilibrium systems?
Awarded Sep 30 at 20:36
Computing optimized 3D structures in python that take solvent into account
Awarded Sep 24 at 1:55
SCF energy keeps on fluctuating between two values, instead of converging, why?
Awarded Sep 23 at 9:24
Install pyvasp: how to compile vasp 6.2.0 with hdf5 support [closed]
Awarded Sep 19 at 11:38
obabel error OpenAndSetFormat Cannot open
Awarded Sep 18 at 20:36
Molecular orbital values on grid points in PySCF?
Awarded Sep 17 at 2:47
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