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Jump to navigationJump to search- (EDIFF=1E-5). What happens if the accuracy of the calculations is improved (PREC=Accurate). Try to use the conjugate gradient algorithm to the H 2 O {\displaystyle1 KB (266 words) - 13:16, 14 November 2019
- Monkhorst-Pack grid 0 G 11 11 11 0 0 0 INCAR file for the static calculation: PREC = High ISMEAR = 0 ; ISIGMA = 0.01 EDIFF = 1.E-8 GGA = PS INCAR electronic8 KB (1,173 words) - 09:51, 14 November 2019
- 5681234351534038 SYSTEM = Si # electronic degrees LREAL = A # real space projection PREC = Normal # chose Low only after tests EDIFF = 1E-5 # do not use default (too13 KB (2,358 words) - 08:54, 1 June 2021
- sufficiently large cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE6 KB (990 words) - 09:46, 14 November 2019
- rotating all spins according to different directions. First of all, an accurate (PREC = Accurate, LREAL = .False.) collinear calculation (using the vasp_std version)3 KB (442 words) - 11:52, 4 February 2021
- since the convergence is done via the super-cell size. general: System = cd-C PREC = Accurate ALGO = FAST ISMEAR = 0 SIGMA = 0.1; IBRION = 6 PHON_LMC = .TRUE18 KB (4,025 words) - 12:52, 23 September 2020
- 25 0.25 This is the INCAR file for the basic DFT calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-86 KB (791 words) - 13:20, 14 November 2019
- 25 0.25 This is the INCAR file for the basic DFT calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-86 KB (1,027 words) - 13:47, 14 November 2019
- F 1.10 1.43 0.00 T T F All coordinates are scaled by the factor 0.52918. PREC = Normal ! standard precision ENMAX = 400 ! cutoff should be set manually2 KB (311 words) - 13:46, 14 November 2019
- NEDOS = 1601 EFG Calculation LEFG = .TRUE. QUAD_EFG = 0.0 25.5 Chemical Shift PREC = Normal # nice ENCUT = 400.0 # typically higher cutoffs than usual are needed4 KB (456 words) - 13:16, 14 November 2019
- = 1601 EFG Calculation LEFG = .TRUE. QUAD_EFG = 146.6 0.0 Chemical Shift PREC = Normal # nice ENCUT = 400.0 # typically higher cutoffs than usual are needed4 KB (535 words) - 13:15, 14 November 2019
- but more accurate setup (larger number of Pt layers, denser k-mesh, higher PREC and ENCUT) please use the files untarred from Pt_NEB.tgz: INCAR System: fcc14 KB (2,126 words) - 10:00, 14 November 2019
- -0.7677068 0.0000000 0.5960812 0.7677068 0.0000000 SYSTEM = H2O vibration PREC = A # IBRION = 1 ; NSW = 10 ; NFREE = 2 ; EDIFFG = -1E-4 ENMAX = 400 ISMEAR2 KB (268 words) - 13:46, 14 November 2019
- 25 0.25 This is the INCAR file for the basic DFT calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-87 KB (1,046 words) - 14:17, 14 November 2019
- 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 = 400 ! cutoff should be set manually2 KB (446 words) - 13:46, 14 November 2019
- 33333333 0.75000000 IVDW = 20 LVDW_EWALD =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA3 KB (565 words) - 13:25, 14 November 2019
- sufficiently large cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE10 KB (1,601 words) - 09:44, 14 November 2019
- 66666667 0.25000000 IVDW = 20 LVDW_EWALD =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA4 KB (662 words) - 13:25, 14 November 2019
- 66666667 0.25000000 IVDW = 202 LVDWEXPANSION =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA4 KB (630 words) - 13:25, 14 November 2019
- MDALGO = 2 ISIF = 2 SMASS = 1.0 SIGMA = 0.1 LREAL = Auto ALGO = VeryFast PREC = Low ISYM = 0 TEBEG = 2000 NSW = 50 POTIM = 3.0 NCORE = 2 To select a molecular14 KB (2,225 words) - 09:43, 14 November 2019