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 (1,166 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 (2,359 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 (1,498 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 (1,601 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 (821 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
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) - 09:09, 14 October 2024
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
wannier projection as in the previous step in the INCAR. Select the space-time cRPA algorithm with following file: INCAR (see INCAR.CRPAR) SYSTEM = SrVO3...
10 KB (1,494 words) - 13:15, 27 March 2025
= 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 (2,276 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
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 (3,601 words) - 15:13, 15 April 2022
