Matter Modeling

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 Student
First question with score of 1 or more.
Awarded 1146 times.
Diblock building in Biovia material studio
Awarded yesterday
Installing Material Studio on Linux (CentOs cluster) for a non-root user
Awarded yesterday
Calculated adsorption energy is too high in VASP
Awarded Apr 11 at 16:27
Is there any software or Python library for visualizing higher-order Brillouin Zones of standard lattices?
Awarded Apr 10 at 10:15
Compound Bioactivity classification
Awarded Apr 10 at 3:40
Issue regarding self repeated .vasp structure of engineered graphite/graphene
Awarded Apr 9 at 11:10
PDoS using mBJ in vasp
Awarded Apr 9 at 8:49
Can we use Density Functional Theory (DFT) to calculate the second and third-order force constants of a slab?
Awarded Apr 8 at 21:40
How to Converge the CUTOFF and REL_CUTOFF
Awarded Apr 8 at 17:50
how to do 2D material supercell convergence?
Awarded Apr 6 at 11:51
Applying Pressure in z-direction in quantum espresso
Awarded Apr 5 at 22:18
Getting error Iin VASP caclulation while i am trying to run PBE-SOC Bandstrucutre calculation
Awarded Apr 5 at 17:16
VR movies generation using VMD
Awarded Apr 4 at 9:46
Error in 2D Ewald sum for a multipolar expansion
Awarded Apr 2 at 23:48
bandstructure calculation of two-dimensional ferrovalley (RuClBr) in quantum espresso
Awarded Apr 2 at 23:48
(post deleted or otherwise unavailable)
Awarded Apr 2 at 11:09
Can ACEMD be implemented with OpenPathSampling
Awarded Apr 1 at 16:35
Exicuting Quantum espresso vc-relax/relax calculation crashes with an error message saying more bands than PWs
Awarded Apr 1 at 14:33
How useful were the materials found by GNoME?
Awarded Apr 1 at 13:07
Convergence testing in DFT calculation
Awarded Mar 30 at 14:25
Why is my symlink not working?
Awarded Mar 30 at 8:47
Bidisperse disk packing fraction
Awarded Mar 28 at 16:18
cif file of psi graphene [closed]
Awarded Mar 28 at 6:11
Is there a minimum inter-defect distance when introducing point defects into a 2D structure, ensuring defects don't exhibit significant interactions?
Awarded Mar 26 at 7:19
Are there scripts available for AIMD?
Awarded Mar 21 at 14:47
How to determine the unit cell in heterostructure?
Awarded Mar 21 at 12:18
Creating 1M NaCl solution using PACKMOL
Awarded Mar 20 at 14:35
Is there a dictionary for VASP tags to know what they stand for?
Awarded Mar 17 at 12:04
Error in Quantum Espresso: cannot read atomic specie from: ATOMIC_POSITIONS {crystal} [closed]
Awarded Mar 17 at 9:27
Where can I generate OPLS AA parameter for KOH and NaOH
Awarded Mar 16 at 11:03
Density of states does not scale properly with supercell
Awarded Mar 15 at 8:08
Thermal vs dynamical stability
Awarded Mar 14 at 4:35
Quasi Fermi-Dirac excited carriers Abinit
Awarded Mar 12 at 21:56
How to apply sublattice model for a ternary system?
Awarded Mar 11 at 22:08
Why is my hydrogen energy not equal to -0.5 hartrees?
Awarded Mar 9 at 17:35
How can I solve the error in TRANSIESTA calculations? [duplicate]
Awarded Mar 8 at 11:45
Query regarding individual polarization calculation using CP2K
Awarded Mar 6 at 18:05
Question about Constructing Supercell Layers for MD Simulations for Solid-Solid Phase Transitions
Awarded Mar 6 at 1:26
(post deleted or otherwise unavailable)
Awarded Mar 4 at 18:06
Relax calculation not converging
Awarded Mar 3 at 1:57
Issues converging ESM_RISM in QE for a lithium slab
Awarded Feb 29 at 14:56
Is it neccessary to apply dipole corrections in TMD bilayers?
Awarded Feb 29 at 14:56
vc-relax calculation not converging with some pseudopotentials
Awarded Feb 29 at 12:50
An excited state for a molecule, Molpro, casscf
Awarded Feb 27 at 20:40
How to write .TBTGF files using sisl for TranSIESTA
Awarded Feb 27 at 11:07
Automatic construction of supercell VESTA
Awarded Feb 24 at 13:06
Can I run Gaussian on Google Collab
Awarded Feb 22 at 13:56
What are the parameters in PySCF's Selected Configuration Interaction code
Awarded Feb 22 at 10:20
Reactor design DCPLS parapmeter
Awarded Feb 21 at 18:12
(post deleted or otherwise unavailable)
Awarded Feb 21 at 18:08
Creating a Hypothetical Hexagonal Monolayer Structure Similar to MoS2
Awarded Feb 21 at 17:56
Simple Quantum Espresso-Phonon
Awarded Feb 20 at 21:25
How to restart calculation in Quantum ESPRESSO?
Awarded Feb 19 at 16:21
Help with Geometry Optimization in CASTEP
Awarded Feb 19 at 7:03
What is the problem in my gaussian input?
Awarded Feb 15 at 13:05
Velocity autocorrelation function for molecular dynamics trajectory
Awarded Feb 15 at 13:05
Different QM and MM gradients in geometry optimization
Awarded Feb 15 at 13:05
Si Thin film phonon dispersion with negative frequency
Awarded Feb 14 at 17:31
How to compile VASP for non-colinear calculations?
Awarded Feb 14 at 7:16
(post deleted or otherwise unavailable)
Awarded Feb 6 at 21:21
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