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  • 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
  • = -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 temperature...
    8 KB (1,280 words) - 20:52, 12 May 2023
  • 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 geometry (from...
    5 KB (796 words) - 13:55, 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 save...
    7 KB (1,091 words) - 08:43, 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 optimized...
    3 KB (610 words) - 08:31, 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 = 1...
    3 KB (458 words) - 13:56, 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): 12x12x12...
    7 KB (1,120 words) - 13:21, 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 overlapping...
    1 KB (227 words) - 13:22, 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 workflow...
    6 KB (791 words) - 13:20, 14 November 2019
  • 0 System = fcc Si ICHARG = 11 #charge read file ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; LORBIT = 11 k-points for bandstructure L-G-X-U K-G 10 line reciprocal...
    2 KB (321 words) - 08:15, 21 February 2020
  • 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 CONTCAR...
    1 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 = -0...
    878 bytes (177 words) - 08:34, 14 November 2019
  • standard precision ENMAX = 400  ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 IBRION = 1  ! use DIIS algorithm to converge NFREE = 2  ! 2 independent...
    2 KB (311 words) - 13:46, 14 November 2019
  • 0.130. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NSW = 10; IBRION = 2 ISIF = 2 EDIFFG = -0.0001 10 relaxation steps...
    2 KB (300 words) - 08:33, 14 November 2019
  • 0000000000 general: SYSTEM = Graphite surface slap ENMAX = 400 ISMEAR = 2  ; SIGMA = 0.2 ALGO = Fast partial charge densities: LPARD = .TRUE. LSEPK = .FALSE...
    1 KB (260 words) - 14:18, 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 macroscopic...
    14 KB (2,054 words) - 13:21, 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 suitable...
    16 KB (2,157 words) - 14:17, 14 November 2019
  • 2280975708 general: SYSTEM = Graphite surface slap ENMAX = 400 ISMEAR = 2  ; SIGMA = 0.2 ALGO = Fast partial charge densities: LPARD = .TRUE. LSEPK = .FALSE...
    2 KB (321 words) - 14:19, 14 November 2019
  • standard precision ENMAX = 400  ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 ISYM = 0  ! strongly recommended for MD IBRION = 0  ! molecular dynamics...
    2 KB (446 words) - 13:46, 14 November 2019
  • PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Monkhorst Pack 0 gamma 16 16 8 0...
    3 KB (565 words) - 13:25, 14 November 2019
  • unit cell. System = fcc Si ISTART = 0 ; ICHARG = 2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 Initial charge density form overlapping atoms. Energy cutoff of 240...
    3 KB (542 words) - 13:24, 14 November 2019
  • Direct -0.125 -0.125 -0.125 0.125 0.125 0.125 System = diamond Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION = 2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0...
    3 KB (499 words) - 08:32, 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 calculated...
    6 KB (1,027 words) - 13:47, 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 = .TRUE...
    7 KB (938 words) - 14:18, 14 November 2019
  • 11 general: SYSTEM = clean (100) nickel surface ENMAX = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Normal spin: ISPIN = 2 MAGMOM = 5*1 LORBIT = 11 ICHARG=11: Read...
    3 KB (450 words) - 13:55, 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 smaller...
    4 KB (456 words) - 13:16, 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: ## Frequency...
    2 KB (308 words) - 13:20, 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 smaller...
    4 KB (535 words) - 13:15, 14 November 2019
  • standard DFT groundstate calculation (in this case PBE). INCAR ISMEAR = 0 SIGMA = 0.05 GGA = PE KPOINTS 4x4x4 0 G 4 4 4 0 0 0 POSCAR system Si 5.430 0.5...
    7 KB (1,000 words) - 08:45, 14 November 2019
  • PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Graphite: Monkhorst Pack 0 gamma...
    4 KB (630 words) - 13:25, 14 November 2019
  • PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Graphite: Monkhorst Pack 0 gamma...
    4 KB (662 words) - 13:25, 14 November 2019
  • general: SYSTEM = clean nickel (111) surface ISTART = 0 ICHARG = 2 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 special: LVHAR = .TRUE. # LVTOT = .TRUE. Run...
    3 KB (524 words) - 13:55, 14 November 2019
  • = 2 general: SYSTEM = CO adsorption on Ni(111) ENMAX = 400 ISMEAR = 2  ; SIGMA = 0.2 ALGO= Fast EDIFF = 1E-6 dynamic: NSW=100 POTIM = 0.2 IBRION = 1 K-Points...
    3 KB (541 words) - 09:55, 14 November 2019
  • DOS helps to analyze the bonding: CO 5 σ , 1 π , 2 π ∗ {\displaystyle 5\sigma ,1\pi ,2\pi ^{*}} bonds. From comparison with substrate LDOS: Hybridization...
    3 KB (566 words) - 14:16, 14 November 2019
  • example. SYSTEM = CO on Ni111 - frequencies general: ENMAX = 400 ISMEAR = 2  ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 MAXMIX = 60 # reuse the mixer between ionic...
    5 KB (822 words) - 14:20, 14 November 2019
  • ALDAC = 0.0 ; AGGAC = 0 #ALGO = D ; TIME = 0.4 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE k-points 0 Gamma 6 6 6 0 0 0 script to extract eigenvalues...
    2 KB (346 words) - 09:24, 6 April 2022
  • 11 0 0 0 INCAR file for the static calculation: PREC = High ISMEAR = 0 ; SIGMA = 0.01 EDIFF = 1.E-8 GGA = PS INCAR electronic contributions to the frequency...
    8 KB (1,185 words) - 13:13, 11 November 2021
  • tests EDIFF = 1E-5 # do not use default (too large drift) ISMEAR = -1 ; SIGMA = 0.130 # Fermi smearing: 1500 K 0.086 10-3 ALGO = Very Fast # recommended...
    17 KB (2,358 words) - 15:00, 15 April 2022
  • 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 4 4 4 0 0 0 script to extract G-eigenvalues...
    2 KB (276 words) - 20:11, 14 March 2022
  • LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting #####################################...
    7 KB (990 words) - 15:06, 15 April 2022
  • DFT calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 NBANDS = 16 LOPTICS = .TRUE. # needed for WAVEDER...
    7 KB (1,046 words) - 14:17, 14 November 2019
  • LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting #####################################...
    8 KB (1,173 words) - 09:45, 14 November 2019
  • LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting #####################################...
    9 KB (1,330 words) - 09:45, 14 November 2019
  • DIAMOND ALGO = FAST ISMEAR = 0; SIGMA = 0.1; ICORELEVEL = 2 CLNT = 1 CLN = 1 CLL = 0 CLZ = 1.0 CH_LSPEC = .TRUE. CH_SIGMA = 0.5 NBANDS = 300 LREAL = A To...
    14 KB (2,134 words) - 15:30, 15 April 2022
  • LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting #####################################...
    10 KB (1,499 words) - 15:33, 15 April 2022
  • LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting ##################################...
    10 KB (1,455 words) - 08:46, 19 July 2022
  • standard version. ISMEAR = 0 IBRION = 0 MDALGO = 2 ISIF = 2 SMASS = 1.0 SIGMA = 0.1 LREAL = Auto ALGO = VeryFast PREC = Low ISYM = 0 TEBEG = 2000 NSW =...
    14 KB (2,278 words) - 09:43, 14 November 2019
  • LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting #####################################...
    10 KB (1,608 words) - 09:44, 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_TLIST...
    26 KB (4,023 words) - 15:22, 15 April 2022
  • with the following INCAR: SYSTEM = NiO AFM PREC = A EDIFF = 1E-6 ISMEAR = 0 SIGMA = 0.2 ISPIN = 2 MAGMOM = 1.0 -1.0 1.0 -1.0 \ 1.0 -1.0 1.0 -1.0 \ 1.0 -1.0...
    13 KB (2,389 words) - 07:08, 19 September 2023
  • this example: K-Points 0 Gamma 1 1 1 0 0 0 #Basic parameters ISMEAR = 0 SIGMA = 0.1 LREAL = Auto ISYM = -1 NELM = 100 EDIFF = 1E-4 LWAVE = .FALSE. LCHARG...
    25 KB (3,603 words) - 15:13, 15 April 2022