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• O atom
  cpu time 0.0878: real time 0.0877 SETDIJ: cpu time 0.0015: real time 0.0014 EDDAV: cpu time 0.0267: real time 0.0434 DOS: cpu time 0.0001: real time 0.0001
  9 KB (1,280 words) - 15:29, 20 February 2020
• Nuclephile Substitution CH3Cl - mMD3 (section Time evolution of distance)
  thermostat ANDERSEN_PROB=0.10 # collision probability HILLS_BIN=50 # update the time-dependent bias # potential every 50 steps HILLS_H=0.005 # height of the Gaussian
  9 KB (1,498 words) - 09:45, 14 November 2019
• Bandgap of Si using different DFT+HF methods
  = 0.81 ; ALDAC = 0.19 #ALGO = D ; TIME = 0.4 ## Selects the PBE0 hybrid function #LHFCALC = .TRUE. ; #ALGO = D ; TIME = 0.4 ## Selects the HSE06 hybrid
  2 KB (346 words) - 08:52, 14 November 2019
• NiO HSE06
  = 0.00001 Hybrid functional #LHFCALC = .TRUE. #HFSCREEN = 0.2 #ALGO = D #TIME = 0.4 KPOINTS k-points 0 gamma 4 4 4 0 0 0 POSCAR NiO 4.17 1.0 0.5 0.5 0
  1 KB (163 words) - 14:12, 14 November 2019
• Nuclephile Substitution CH3Cl - mMD1
  of infinitesimally small hills (HILLS_H) and infinite update time (HILLS_BIN) for the time-dependent bias potential, hence the parameter [[]] should be
  8 KB (1,166 words) - 09:45, 14 November 2019
• Nucleophile Substitution CH3Cl - Standard MD (section Time evolution of distance)
  assumed. Although very light atoms are present in the structure (hydrogen) a time step of 1 fs (POTIM=1) is safe to use. This can be achieved by setting the
  10 KB (1,601 words) - 09:44, 14 November 2019
• Nuclephile Substitution CH3Cl - mMD2 (section Time evolution of distance)
  thermostat ANDERSEN_PROB=0.10 # collision probability HILLS_BIN=50 # update the time-dependent bias # potential every 50 steps HILLS_H=0.005 # height of the Gaussian
  9 KB (1,329 words) - 09:45, 14 November 2019
• Alpha-AlF3
  rhombohedral one is used for the calculation. It saves a lot of computational time ! We suggest you to use vesta for generation the POSCAR file from the AlF3
  4 KB (535 words) - 13:15, 14 November 2019
• Liquid Si - Freezing
  d=d/(confcount-1-10)/natoms/6.0 time=(direct[confcount-1]-direct[10])*potim/10**3.0 #conversion to ps print temp,d/time Since the atoms can move such that
  13 KB (2,357 words) - 09:44, 14 November 2019
• Fcc Ni DOS with hybrid functional
  HFSCREEN = 0.2 ; #ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE. ## Selects the PBE0 hybrid function #LHFCALC = .TRUE. ; #ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE
  1 KB (163 words) - 13:24, 14 November 2019
• CRPA of SrVO3
  currently required for space-time algo NOMEGA = 12 # use 12 imaginary frequency points NTAUPAR = 4 # distribute 12 time points into 4 groups Run VASP
  9 KB (1,423 words) - 08:47, 14 November 2019
• Alpha-SiO2
  the linear response using the GIPAW formalism. As the calculation is quite time consuming, only very few k-points and small ENCUT are used with standard
  4 KB (456 words) - 13:16, 14 November 2019
• Si bandstructure
  = PE ## HSE #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25 #ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE. KPOINTS Automatically generated mesh 0 G 4 4 4 0 0
  16 KB (2,157 words) - 14:17, 14 November 2019
• Vibrational frequencies of CO on Ni 111 surface
  Fast EDIFF = 1E-6 MAXMIX = 60 # reuse the mixer between ionic steps, saves time dynamic: NSW = 100 IBRION = 5 NFREE = 2 Small termination criterion (EDIFF)
  5 KB (821 words) - 14:20, 14 November 2019
• Nuclephile Substitution CH3Cl - SG
  approximation of the collective variable is increased by the value INCREM every time step. In order for the transformation between the initial and final state
  6 KB (990 words) - 09:46, 14 November 2019
• MgO optimum mixing
  hybrid function #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX=0.25 #ALGO = D ; TIME = 0.4 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE k-points 0 Gamma
  2 KB (276 words) - 13:55, 14 November 2019
• Si HSE bandstructure
  0 SIGMA = 0.01 LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25 ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE. EDIFF = 1.E-6 NBANDS = 8 KPOINTS (see KPOINTS_HSE_bands
  7 KB (938 words) - 14:18, 14 November 2019
• H2O molecular dynamics
  cart 0.00 0.00 0.00 T T F 1.10 -1.43 0.00 T T F 1.10 1.43 0.00 T T F To save time the box size is reduced to 12 a.u. PREC = Normal ! standard precision ENMAX
  2 KB (446 words) - 13:46, 14 November 2019
• Equilibrium volume of Si in the RPA
  representation of the Fock-potential to save time. Using NBANDS=4 only occupied states are considered to save time. Perform a DFT groundstate calculation with
  7 KB (1,120 words) - 13:21, 14 November 2019
• Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation
  parameters do not reproduce the experimentally found behaviour), for a more time-consuming, but more accurate setup (larger number of Pt layers, denser k-mesh
  14 KB (2,126 words) - 10:00, 14 November 2019

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