Search results

  • 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
  • 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
  • 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
  • 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
View (previous 20 | ) (20 | 50 | 100 | 250 | 500)