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Jump to navigationJump to search- LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting #####################################6 KB (990 words) - 09:46, 14 November 2019
- 5 and 8.0 in the POSCAR file (see the example file above) and reduce SIGMA to SIGMA=0.01 in the INCAR file. By rerunning VASP one finds a much lower energy:2 KB (350 words) - 14:16, 14 November 2019
- DFT calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 Automatic 0 Gamma 6 6 6 0 0 0 The workflow6 KB (791 words) - 13:20, 14 November 2019
- INCAR.dft) ISMEAR = 0 SIGMA = 0.01 NBANDS = 8 KPOINTS (see KPOINST.6) 6x6x6 0 G 6 6 6 0 0 0 INCAR (see INCAR.hse) ISMEAR = 0 SIGMA = 0.01 LHFCALC = .TRUE7 KB (938 words) - 14:18, 14 November 2019
- typically higher cutoffs than usual are needed ISMEAR = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small EDIFF = 1E-9 # you'd need much smaller4 KB (456 words) - 13:16, 14 November 2019
- groundstate calculation (in this case PBE). INCAR (see INCAR.DFT) ISMEAR = 0 SIGMA = 0.05 EDIFF = 1E-8 KPOINTS (see KPOINTS.6) 6x6x6 0 G 6 6 6 0 0 0 or to save7 KB (1,091 words) - 08:43, 14 November 2019
- = -0.30852464 A tiny value of SIGMA=0.01 would reduce the entropy but might slow convergence (default is SIGMA=0.2). SIGMA controls the electronic temperature9 KB (1,280 words) - 15:29, 20 February 2020
- typically higher cutoffs than usual are needed ISMEAR = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small EDIFF = 1E-9 # you'd need much smaller4 KB (535 words) - 13:15, 14 November 2019
- super-cell size. general: System = cd-C PREC = Accurate ALGO = FAST ISMEAR = 0 SIGMA = 0.1; IBRION = 6 PHON_LMC = .TRUE. PHON_NSTRUCT = 0 PHON_NTLIST = 1 PHON_TLIST18 KB (4,018 words) - 12:52, 23 September 2020
- then calculated as: σ = σ u n r e l + E r e l = 0.84 {\displaystyle \sigma =\sigma ^{{{\mathrm {unrel}}}}+E^{{{\mathrm {rel}}}}=0.84} eV. The final geometry5 KB (794 words) - 13:55, 14 November 2019
- DFT calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 Automatic 0 Gamma 4 4 4 0 0 0 The calculated6 KB (1,027 words) - 13:47, 14 November 2019
- lattice constants: The following INCAR file is used (INCAR.DFT): ISMEAR = 0 ; SIGMA = 0.05 EDIFF = 1E-8 The following KPOINTS file is used (KPOINTS.12): 12x12x127 KB (1,120 words) - 13:21, 14 November 2019
- perturbation theory (LEPSILON=.TRUE.). INCAR (see INCAR.LEPSILON) ISMEAR = 0 SIGMA = 0.01 EDIFF = 1.E-8 ## to get the Born effective charges ## and the macroscopic14 KB (2,054 words) - 13:21, 14 November 2019
- tight convergence #LCALCEPS = .TRUE. #NELM = 100 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE INCAR for the frequency dependent calculation: ## Frequency2 KB (308 words) - 13:20, 14 November 2019
- 5 2 cart 0.00 0.00 0.00 0.25 0.25 0.25 INCAR System = fcc Si ISMEAR = 0; SIGMA = 0.1; KPOINTS 4x4x4 0 G 4 4 4 0 0 0 Use preconverged CHGCAR file and a suitable16 KB (2,157 words) - 14:17, 14 November 2019
- ISTART = 0 ICHARG = 2 SYSTEM = clean (111) surface ENMAX = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 dynamic: NSW = 100 POTIM = 0.8 IBRION = 13 KB (457 words) - 13:56, 14 November 2019
- cell. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 k-points 0 Monkhorst Pack 11 11 11 0 0 0 The calculation of the optimized3 KB (606 words) - 08:31, 14 November 2019
- to try > List of tutorials How does the energy change when one decreases SIGMA to 0.001 in the INCAR file starting from the [[O_atom? Why? Try to copy CONTCAR1 KB (238 words) - 13:16, 14 November 2019
- Direct -0.125 -0.375 0.25 0.125 0.375 -0.25 System = beta Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION=2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0878 bytes (177 words) - 08:34, 14 November 2019
- cartesian 0 0 0 SYSTEM = fcc Ni ISTART = 0 ; ICHARG=2 ENCUT = 270 ISMEAR = 1 ; SIGMA = 0.2 LORBIT = 11 ISPIN = 2 MAGMOM = 1 Initial charge-density from overlapping1 KB (227 words) - 13:22, 14 November 2019