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  • 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...
    8 KB (1,280 words) - 20:52, 12 May 2023
  • 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 (1,173 words) - 09:45, 14 November 2019
  • 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...
    17 KB (2,358 words) - 15:00, 15 April 2022
  • 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...
    10 KB (1,499 words) - 15:33, 15 April 2022
  • 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 (1,608 words) - 09:44, 14 November 2019
  • 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 (1,330 words) - 09:45, 14 November 2019
  • 0.81 ; ALDAC = 0.19 #ALGO = D ; TIME = 0.4 ## Selects the PBE0 hybrid functional #LHFCALC = .TRUE. ; #ALGO = D ; TIME = 0.4 ## Selects the HSE06 hybrid...
    2 KB (346 words) - 09:24, 6 April 2022
  • = 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) - 20:09, 14 March 2022
  • 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 (822 words) - 14:20, 14 November 2019
  • HFSCREEN = 0.2 ; #ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE. ## Selects the PBE0 hybrid functional #LHFCALC = .TRUE. ; #ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE...
    1 KB (163 words) - 20:08, 14 March 2022
  • 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
  • currently required for space-time algo NOMEGA = 12 # use 12 imaginary frequency points NTAUPAR = 4 # distribute 12 time points into 4 groups NUM_WANN...
    10 KB (1,491 words) - 14:38, 20 February 2024
  • 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...
    7 KB (990 words) - 15:06, 15 April 2022
  • 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
  • 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
  • = 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
  • 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
  • example but for more precise results these flags should be used with caution! A time step of 3 femtoseconds (POTIM=3.0) is employed in this example, which should...
    14 KB (2,278 words) - 09:43, 14 November 2019
  • 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
  • hybrid functional #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) - 20:11, 14 March 2022
  • numerical inaccuracies so that an ab initio calculation is conducted from time to time even if the force field is accurate enough. So measuring only the decreasing...
    25 KB (3,603 words) - 15:13, 15 April 2022
  • 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
  • EDIFF = 1E-8 KPOINTS (see KPOINTS.6) 6x6x6 0 G 6 6 6 0 0 0 or to save some time use a "quick-and-dirty" setup (take KPOINTS.4): 4x4x4 0 G 4 4 4 0 0 0 POSCAR...
    7 KB (1,091 words) - 08:43, 14 November 2019
  • number of bands with the NBANDS variable. However, since the computation time increases drastically with the number of bands, selecting initially very...
    14 KB (2,134 words) - 15:30, 15 April 2022
  • tutorial, we only used a 4x4x4 cell since larger cells would be already quite time-consuming, but for the converged 5x5x5 cell both curves should look slightly...
    26 KB (4,023 words) - 15:22, 15 April 2022