lammps_vasp.csv

Question,Option_A,Option_B,Option_C,Option_D,Option_E,Option_F,Answer,Domain,Difficulty,Type,Task,Comment
"Which of the following tasks cannot be performed in unmodified and unpatched LAMMPS (without any plugin) as of August 29, 2024? Select all that apply:",Calculating the equilibrium amount of CO2 adsorption in a certain type of MOFs structure under constant CO2 pressure,"Calculating the free energy of a Cu-Au substitutional alloy at constant composition ratio, including configurational entropy of various Cu/Au occupancy states, in the canonical ensemble",Calculating the Li migration barrier in the Li₆PS₅Cl solid electrolyte,Simulating the force on a diamond blade cutting through a copper plate,Simulating the freezing process of liquid ethanol using deep potential molecular dynamics,,E,Materials,Easy,Basic Knowledge,lammps_vasp_QA,LAMMPS
Which of the following indicates the “flying ice cube effect”?,"In an NVT simulation at high temperature, a group of atoms exhibits unexpectedly low kinetic energy","No atoms hop between sites throughout the simulation, yet the overall MSD continues to increase",The temperature reported by the thermo command fluctuates wildly,,,,B,Materials,Easy,Basic Knowledge,lammps_vasp_QA,LAMMPS
"You aim to calculate the density of liquid helium under varying external pressures using NPT simulations starting from a randomly initialized atomic configuration, but the structure explodes after a few NPT steps. How can this issue be resolved? Select all that apply:",Halve the time step,Check for and remove overlapping atoms,Perform energy minimization before starting the NPT run.,,,,"A,B,C",Materials,Easy,Basic Knowledge,lammps_vasp_QA,LAMMPS
"Given a pre-trained Deep Potential (DP) model, you can invoke it using the pair_style deepmd command. Suppose you are studying the viscosity of a glucose–water solution, and in the configuration data file, types 1, 2, and 3 correspond to elements C, O, and H, respectively. Which of the following usage is correct?",pair_coeff C O H,pair_coeff * * O C H,pair_coeff * * C O H,pair_coeff * * C O H * *,,,C,Materials,Easy,Basic Knowledge,lammps_vasp_QA,LAMMPS
"You are a beginner in LAMMPS trying to compute the compressibility of an oxide under isotropic pressure. You have carefully set the NPT barostat parameters following LAMMPS documentation recommendations (i.e., iso 1.0 1.0 1000.0), but are surprised to see pressure values fluctuating by several thousand bars in the thermo output. Should you be concerned?",Yes,No ,,,,,B,Materials,Easy,Basic Knowledge,lammps_vasp_QA,LAMMPS
Which of the following is likely an unsuitable time step for simulating the solvation shell structure of LiPF₆ in EC? (Unit style: metal),0.001,0.002,0.005,,,,C,Materials,Easy,Basic Knowledge,lammps_vasp_QA,LAMMPS
"Which of the following is the correct syntax to specify multiple atom type indices in the pair_coeff command, for example, types 1 through 10?",1:10,1*10,1~10,1-10,,,B,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
"When simulating the step growth of a BCC alloy nanocrystal around a [010] screw dislocation using LAMMPS, suppose the x, y and z directions corresponds to the a, b and c lattice vectors respectively, which of the following boundary commands are appropriate? Select all that apply:",boundary p p p,boundary p f p,boundary f f f,boundary f p p,,,"B,C",Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
Suppose you want to save the windowed average of the square of the total energy during an MD simulation to a .dat file every 10 steps. The average must be computed using all time steps within each 10-step window. Which of the following input script options correctly accomplishes this task? ,variable etotsq equal etotal * etotal; fix avE all ave/time 1 10 10 v_etotsq file avEnergysq.dat,variable etotsq equal etotal * etotal; fix avE all ave/time 1 1 10 v_etotsq file avEnergysq.dat,variable etotsq equal etotal * etotal; fix avE all ave/time 1 10 10 etotsq file avEnergysq.dat,variable etotsq equal etotal * etotal; fix avE all ave/time 10 1 1 v_etotsq file avEnergysq.dat,,,A,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
Suppose you want to save the windowed average of the square of the total energy during an MD simulation to a .dat file every 10 steps. The average must be computed using all time steps within each 10-step window. Which of the following input script would produce an error?,variable etotsq equal etotal * etotal; fix avE all ave/time 1 10 10 v_etotsq file avEnergysq.dat,variable etotsq equal etotal * etotal; fix avE all ave/time 1 1 10 v_etotsq file avEnergysq.dat,variable etotsq equal etotal * etotal; fix avE all ave/time 1 10 10 etotsq file avEnergysq.dat,variable etotsq equal etotal * etotal; fix avE all ave/time 10 1 1 v_etotsq file avEnergysq.dat,,,"C,D",Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
"Accurate sampling of the free energy landscape is essential for determining phase diagrams and reaction kinetics. However, intermediate states between initial and final configurations are often under-sampled due to their association with rare transition events. Which of the following statements are true? Select all that apply:",Umbrella sampling (or other histogram-based methods) provides an efficient approach and can yield unbiased results for sampling transition states,"In gas–liquid phase transformations, using atomic density as a collective variable for biasing is good practice",Importance sampling methods do not affect the variance of physical quantities along sampled trajectories,,,,"A,B",Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
"In a simulation using fix deform to strain the box, stress values remain zero. Why might this happen?",Temperature is fixed,The stress compute is missing or system is gaseous,The box volume is too small,LAMMPS cannot calculate stress under deformation,,,B,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
"In a thermal transport simulation of an alloy, applying fix nvt to the entire system results in an unrealistic heat flux. What is the most likely cause? Select one:",The thermostat damping parameter is not properly set,The simulation is not long enough,"A higher temperature thermostat is applied to all atoms with z>10z > 10z>10, and a lower temperature thermostat to all atoms with z<10z < 10z<10",The simulation time step is too short,,,C,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
"True or False:
When trained with samples from bond-broken states, bonded states and the high energy intermediate states, Deep Potential Molecular Dynamics can be used to simulate the fracture of carbon fiber.
",TRUE,FALSE,,,,,B,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
What is the most common cause of energy drift in ReaxFF simulations involving ionic species?,Too small timestep,Missing charge equilibration via fix qeq/reax,Wrong boundary condition,Poor neighbor skin size,,,B,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
Which combination would best simulate field-induced unfolding of dipolar polymers?,fix efield + atom_style full + partial charges + electrostatic interactions,fix npt + Tersoff,fix langevin + Gay-Berne,fix temp/berendsen + EAM,,,A,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
Which LAMMPS feature allows anisotropic particles to rotate under torque from other particles? ,atom_style atomic,atom_style molecular,atom_style ellipsoid + fix nvt/asphere,fix move with velocity mode,,,C,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
"In the context of studying the mixing enthalpy of a main-group metallic alloy like Mg-Li using VASP, which functional type is the most economical while ensuring computational accuracy?",LDA,B3LYP,PBE,PBEsol,R2SCAN,HSE,C,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
"Which VASP functional is most economical and accurate for studying oxygen redox reactions in highly delithiated NMC layered cathodes, particularly capturing charge localization on oxygen 2p states?",PBE+U,PBEsol+U,SCAN,r2SCAN+rVV10,HSE,,D,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
Which of these calculations or methods cannot be done in the latest vanilla version (6.x) of VASP? Select all that apply.,TDDFT,NEB,CI-NEB,G0W0,Nonadiabatic AIMD,,"C,E",Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
Which selection of KSPACING would be most suitable for optimizing the structure of gamma-brass using VASP?,0.01,0.1,0.25,0.5,,,B,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
Which selection of ENCUT is NOT suitable for optimizing the structure of Li3YCl6 VASP?,200,400,600,800,,,A,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
"What combination of parameters is optimal for calculating the band gap and electronic density of states of the system GaxInyAs with varied compositions, assuming carefully relaxed crystal structures?","ISMEAR = 0, SIGMA = 0.05","ISMEAR = 1, SIGMA = 0.1","ISMEAR = -5, not specifying SIGMA",Not specifying ISMEAR nor SIGMA (use VASP default),,,C,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
Does NPAR impact VASP calculation results significantly?,Yes,No,,,,,A,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
"In a cubic cell with side length a=5 angstroms, when calculating with VASP, estimate the ratio of the number of k-points used at KSPACING=0.2 compared with the number of k-points used at KSPACING = 0.4. Round your answer to 2 decimal places.",1,3.38,5.36,8,12.7,,C,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
"In the following sentence, select all fundamentally wrong statements among the statements enclosed in square brackets: When performing NEB calculations in VASP, first optimize [both the starting and ending point configurations with ISIF=3] then [linearly interpolate the structures] to obtain [as many intermediate images as possible], and finally relax intermediate images using [IMAGES=total number of all images, including the initial and final structure].",both the starting and ending point configurations with ISIF=3,linearly interpolate the structures,as many intermediate images as possible,"IMAGES=total number of all images, including the initial and final structure",,,"A,C,D",Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
When is it necessary to set the VASP INCAR parameter IVDW to 11 or 12? (Select all that apply.),Determining the distance between slabs in lithiated graphene based on the lithiation level,Reproducing Vegard’s law in CaO-MgO solid solution,Simulating vibration modes of water molecules on an electrode surface,Determining the potential energy gamma surface for the sliding motion of a CoO2 layer within O3-type LiCoO2.,Determining the equilibrium voltage profile during the delithiation process of O3-type LiCoO2.,,"A,C,D",Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
"Which of the following approaches could be effective in calculating the impact of phonon entropy on the stability of various high-entropy alloy (HEA) configurations using VASP, given that the HEA in question has a low bulk modulus and a high thermal expansion coefficient? Select all that apply:","Run a long AIMD simulation, extract the atoms' velocity autocorrelation function (VACF), and calculate phonon free energy from the VACF.","Conducting quasi-harmonic approximation calculations with phonopy-qha, using VASP as the calculator for phonopy.","Executing phonon calculations and thermodynamic integration with Phonopy's Python API `Phonopy.run_thermal_properties`, utilising VASP as the specified calculator for Phonopy.",,,,B,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
Irreversible cation disordering in layered cathode materials can cause electronic convergence issues in VASP due to distorted coordination or low transition metal-oxygen distances. Choose from below all reasonable modifications to the input script to address these issues.,"Specify AMIX = 0.1, BMIX = 0.01",Increase NELM to 100,Decrease KSPACING to 0.2,Change ALGO to “Very fast”,"Perform a non-spin-polarized calculation first, then read CHGCAR using ICHARG=1",Increase PREC to Accurate,"A,B,C,E,F",Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
"True or False:
IALGO = 48 is more accurate compared to IALGO = 38 in VASP, therefore switching to IALGO = 48 might resolve electronic convergence problem.
",TRUE,FALSE,,,,,B,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
"True or False: To compute the bulk modulus of a material at zero temperature using VASP, one should first relax the crystal structure. Subsequently, the lattice constants can be proportionally scaled from +8% to -8% in increments of 2%. For each scaled structure, the energy should be calculated using single-point calculations. It is not necessary to relax atomic coordinates (ISIF=2) during this process.",TRUE,FALSE,,,,,B,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
Calculating properties of materials containing rare-earth elements with density functional theory is challenging. In what of the following research projects could VASP 6.x methods produce semi-quantitatively useful results? Select all that apply.,Computing effective interaction parameters of Heisenberg model in solving for the magnetic ground-state and the curie temperature of NdFeB magnets,Calculating the fluorescence lifetime of Y2O3:Eu,"Determining the miscibility gap of Ce2O3, Eu2O3 or other rare-earth elements in ZnO substrate.",Calculating mechanical properties such as elastic tensor of rare-earth metals and their alloys.,Estimating the effect of Nd doping in Nd:YAG. emission wavelength.,,"C,D",Materials,Hard,Basic Knowledge,lammps_vasp_QA,VASP
"According to the published Materials Project Database construction pipeline, which systems in Materials Project might have unreliable phase diagrams (if they are all cataloged in Materials Project)? Please select all that apply.",Mg-Al,Pb-O,Li-P-S,Na-Mn-O,Lu-H-N,Sn-Cl,"B,E,F",Materials,Hard,Basic Knowledge,lammps_vasp_QA,VASP