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Jump to navigationJump to search- functional. It is strongly recommended to start from a converged PBE calculation (ISTART = 1) before beginning with a DFT+HF method. For other hybrid functionals1 KB (163 words) - 14:12, 14 November 2019
- Å {\displaystyle \AA } . Fcc cell. 2 atoms in cell. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 k-points 0 Monkhorst3 KB (606 words) - 08:31, 14 November 2019
- Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*01 KB (142 words) - 14:09, 14 November 2019
- 53 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 cartesian 0 0 0 SYSTEM = fcc Ni ISTART = 0 ; ICHARG=2 ENCUT = 270 ISMEAR = 1 ; SIGMA = 0.2 LORBIT = 11 ISPIN =1 KB (227 words) - 13:22, 14 November 2019
- Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*02 KB (248 words) - 14:10, 14 November 2019
- diamond structure: change z position from 0.125 to 0.130. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NSW = 10; IBRION = 22 KB (300 words) - 08:33, 14 November 2019
- TRUE. LSEPK = .FALSE. LSEPB = .FALSE. NBMOD = -3 EINT = -0.1 0.1 #DOS: #ISTART = 0 #ICHARG = 2 #LORBIT = 11 K-Points 0 Monkhorst-Pack 9 9 1 0 0 0 This1 KB (260 words) - 14:18, 14 November 2019
- TRUE. LSEPK = .FALSE. LSEPB = .FALSE. NBMOD = -3 EINT = -0.1 0.1 # DOS: # ISTART = 0 # ICHARG = 2 # LORBIT = 11 K-Points 0 Monkhorst-Pack 9 9 1 0 0 0 Only2 KB (321 words) - 14:19, 14 November 2019
- Electronic minimization ENCUT = 450 EDIFF = 1E-4 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.02 KB (297 words) - 13:22, 14 November 2019
- Electronic minimization ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = -1 NELMIN = 6 LSORBIT = .True. LWAVE = .False. LCHARG = .False2 KB (322 words) - 13:47, 14 November 2019
- 0000000000000000 2 Cartesian 3.00 0.00 0.00 5.00 0.00 0.00 SYSTEM = Fe dimer ISTART = 0 ISYM = 0 LNONCOLLINEAR = .TRUE. MAGMOM = 0 0 3 0 0 3 VOSKOWN = 1 LORBIT5 KB (739 words) - 09:01, 14 November 2019
- constant of 3.9 Å {\displaystyle \AA } . 1 atom per unit cell. System = fcc Si ISTART = 0 ; ICHARG = 2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 Initial charge density3 KB (541 words) - 13:24, 14 November 2019
- 5.196\cdot 3.53\approx 10.2} Å {\displaystyle \AA } of vacuum. general: ISTART = 0 ICHARG = 2 SYSTEM = clean (111) surface ENMAX = 270 ISMEAR = 2 ; SIGMA3 KB (457 words) - 13:56, 14 November 2019
- {CO}}}}=(.603-.540)\cdot 5.196\cdot 3.53\approx 1.16} Å {\displaystyle \AA } . ISTART = 0 ICHARG = 2 general: SYSTEM = CO adsorption on Ni(111) ENMAX = 400 ISMEAR3 KB (537 words) - 09:55, 14 November 2019
- 0.00000000E+00 ENMAX = 400 general: SYSTEM = clean nickel (111) surface ISTART = 0 ICHARG = 2 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 special:3 KB (524 words) - 13:55, 14 November 2019
- 1.5 1.5 AFM coupling: 4 atoms in the basis (instead of 2). SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3 ISMEAR =2 KB (350 words) - 14:08, 14 November 2019
- 00000 5.00000 1 Cartesian .00000 .00000 .00000 SYSTEM = Ni (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 1.0 VOSKOWN =2 KB (349 words) - 14:18, 14 November 2019
- 00000 5.00000 1 Cartesian .00000 .00000 .00000 SYSTEM = Fe (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 3.0 VOSKOWN =1 KB (214 words) - 14:18, 14 November 2019
- relaxed. 3 × 3.53 = 10.59 Å {\displaystyle 3\times 3.53=10.59\AA } vacuum. ISTART = 0; ICHARG = 2 general: SYSTEM = clean Ni(100) surface ENCUT = 270 ISMEAR5 KB (794 words) - 13:55, 14 November 2019
- the files untarred from Pt_NEB.tgz: INCAR System: fcc Pt (001), 3layers ISTART = 0 EDIFF = 1e-6 # electronic convergence PREC = Normal IBRION = 1 # DIIS14 KB (2,126 words) - 10:00, 14 November 2019