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Matter Modeling

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First question with score of 1 or more.
Awarded 1265 times.
How do i determine the fermi energy for a band structure?
Awarded 1 hour ago
Which ensemble to use for annealing?
Awarded 6 hours ago
CPU and GPU performance in VASP compilation
Awarded 2 days ago
Spin_texture using quantum espresso
Awarded 2 days ago
Band Gap Calculation for conjugated polymers
Awarded 2 days ago
Why can't the VESTA recognise the charge information of CHGCAR? And why there are negative values in my CHGCAR?
Awarded Sep 4 at 14:34
Geometry optimization of two or more different interacting molecules
Awarded Sep 4 at 13:10
CFour beginner: @MKDECK-F, Premature end-of-file on MOL error
Awarded Sep 4 at 0:38
Burai shows Gold conventional as ibarv 1 SC
Awarded Sep 2 at 7:37
Quantum Espresso Install Linux pw_relax - relax-extfor.in: **FAILED**
Awarded Sep 2 at 7:37
Negative values of the nuclear-nuclear (ion-ion) interaction energies DFT
Awarded Aug 31 at 9:02
How can I call LAMMPS from a Python script multiple times in paralllel?
Awarded Aug 30 at 17:56
Calculating the electronic potential energy for hydrogen system using plane waves: What causes the poor convergence?
Awarded Aug 28 at 19:42
Using DFT to Model Gamma-Point Phonons and Color Centers in Silicon Carbide
Awarded Aug 28 at 6:48
From Monolayer POSCAR to Multilayer POSCAR in Python
Awarded Aug 27 at 1:51
How would someone go about calculating the temperature change of a reaction using the enthalpies of reactants an products?
Awarded Aug 21 at 22:01
How to calculate the mechanical properties of a setructure using CP2K?
Awarded Aug 21 at 11:36
How to start a unrestricted hartree fock (UHF) calculation with a custom guess in PySCF?
Awarded Aug 21 at 1:17
Convergence Issue using GPAW for Anatase and Rutile
Awarded Aug 20 at 16:33
I want to simulate a material with 3 atom types in LAMMPS, but the LJ parameters aren't available in any source. How can I calculate them?
Awarded Aug 20 at 16:33
How to calculate berry curvature directly from the quantum espresso output data
Awarded Aug 16 at 22:49
Issue in integrating verlet-list with molecular dynamics code in fortran
Awarded Aug 16 at 14:10
energy fluctuations in NVE ensemble in molecular dynamics
Awarded Aug 13 at 13:55
Should I include H atom into C3N5 when i am doing DFT modelling?`
Awarded Aug 13 at 12:58
How to estimate thermal conductivity of a sample?
Awarded Aug 13 at 1:41
No crossing rule in band theory
Awarded Aug 9 at 13:17
How long must a sample last in a molecular dynamics run for it to be considered non-labile?
Awarded Aug 9 at 8:02
Is there a software/code that generates Brillouin zone k-points of FCC lattice?
Awarded Aug 6 at 14:12
How to calculate the theoretical X-ray scattering for a polymer melt
Awarded Aug 2 at 17:33
Placing an atom along the line of the dipole moment of another molecule in ASE/GPAW
Awarded Jul 31 at 11:50
How to fix values of LANGEVIN_GAMMA in VASP?
Awarded Jul 31 at 10:34
does siesta type NOSE use a Nose-Hoover thermostat or just Nose thermostat?
Awarded Jul 30 at 19:32
How to do k-point convergence test?
Awarded Jul 27 at 14:07
Gaussian 16 gen option
Awarded Jul 27 at 12:51
Workflow for modelling the final prodcut of a chemical reaction
Awarded Jul 26 at 21:41
Converging a Quantum Espresso PW geometry relaxation for a perovskite structure
Awarded Jul 26 at 7:39
RDKit PandasTools WriteSDF: RuntimeError: Bad pickle format: unexpected End-of-File while reading
Awarded Jul 25 at 11:00
what is the problem on my code trying to make graphene layer
Awarded Jul 25 at 3:21
Very high pressure fluctuations in molecular dynamics
Awarded Jul 25 at 2:24
Specific descriptors for dimers [closed]
Awarded Jul 21 at 17:10
Why does Car-Parrinello molecular dynamics not need an SCF procedure at every time-step?
Awarded Jul 19 at 18:03
VASP Geometry relaxation step does not end
Awarded Jul 19 at 5:33
Electronic transport calculations With Transiesta and Spin-Orbit
Awarded Jul 18 at 19:50
Segmentation fault - invalid memory reference in ABINIT calculation
Awarded Jul 18 at 12:20
VASP simulation of 2D perovskite: Error in memory allocation
Awarded Jul 17 at 11:07
Packmol messing up the ligand bonds
Awarded Jul 14 at 21:51
Should I use dipole correction when calculating heterostructures using Janus TMD?
Awarded Jul 12 at 11:05
To calculate dew pressure of hydrocarbon mixture by PC-SAFT
Awarded Jul 12 at 10:46
LAMMPS thermodynamic integration giving wrong results
Awarded Jul 11 at 16:04
Why do my DOS calculations differ for different supercell sizes at higher energies?
Awarded Jul 9 at 23:09
How to solve direct lattice error in Quantum ESPRESSO while running pw2wannier90.x?
Awarded Jul 9 at 16:12
What are some good references for periodic Hartree-Fock calculations?
Awarded Jul 8 at 11:12
(post deleted or otherwise unavailable)
Awarded Jul 8 at 10:45
(post deleted or otherwise unavailable)
Awarded Jul 7 at 14:41
martinize issue
Awarded Jul 5 at 8:18
Wannier90 input file for QE output
Awarded Jul 2 at 11:40
Problem with installation of Quantum ESPRESSO in Ubuntu 20.04
Awarded Jun 28 at 18:48
Bandgap calculations of a supercell using castep?
Awarded Jun 27 at 13:26
Why is ACAT not identifying the difference between 2 bridge sites on a surface slab?
Awarded Jun 27 at 7:06
Pyprocar: Spin texture at an off-gamma high-symmetry point
Awarded Jun 27 at 7:06
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