User contributions for Vaspmaster

4 June 2012

• 15:4515:45, 4 June 2012 diff hist +14‎ CO partial DOS ‎No edit summary
• 15:4215:42, 4 June 2012 diff hist 0‎ m CO partial DOS ‎ moved CO2 partial DOS to CO partial DOS: old one was wrong
• 15:4215:42, 4 June 2012 diff hist +853‎ N CO partial DOS ‎ Created page with '*INCAR SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing LORBIT = 11 *KPOINTS Gamma-point only 1 ! one k-point rec ! in units of the reciprocal lat…'
• 15:4015:40, 4 June 2012 diff hist +989‎ N H2O vibration ‎ Created page with '*INCAR SYSTEM = H2O vibration ISMEAR = 0 ! Gaussian smearing IBRION = 5 ! use the conjugate gradient algorithm NFREE = 2 ! central differences POTIM = 0.02 ! 0.02 A s…'
• 15:3815:38, 4 June 2012 diff hist +858‎ N H2O ‎ Created page with '*INCAR PREC = Normal ! standard precision ENMAX = 400 ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 IBRION = 1 ! use DIIS algorithm to converge NFR…'
• 15:3615:36, 4 June 2012 diff hist +1,003‎ N CO vibration ‎ Created page with '*INCAR SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing IBRION = 5 ! use the conjugate gradient algorithm NFREE = 2 ! central differences POTIM = 0.02 ! 0…'
• 15:3415:34, 4 June 2012 diff hist +849‎ N CO ‎ Created page with '*INCAR SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient algorithm *KPOINTS Gamma-point only …'
• 15:3315:33, 4 June 2012 diff hist +874‎ N O dimer ‎ Created page with '*INCAR SYSTEM = O2 dimer in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient a…'
• 15:3115:31, 4 June 2012 diff hist −1‎ O atom ‎No edit summary
• 15:3115:31, 4 June 2012 diff hist +780‎ N O atom spinpolarized low symmetry ‎ Created page with '*INCAR SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing SIGMA = 0.01 ISPIN = 2 ! spin polarized calculation *KPOINTS Gamma-point only 1 ! one k-point r…'
• 15:2815:28, 4 June 2012 diff hist +753‎ N O atom spinpolarized ‎ Created page with '*INCAR SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation *KPOINTS Gamma-point only 1 ! one k-point rec ! in u…'
• 15:2415:24, 4 June 2012 diff hist +94‎ O atom ‎No edit summary
• 15:1915:19, 4 June 2012 diff hist +30‎ O atom ‎No edit summary
• 15:1815:18, 4 June 2012 diff hist −12‎ O atom ‎No edit summary
• 15:1815:18, 4 June 2012 diff hist +12‎ O atom ‎No edit summary
• 15:1815:18, 4 June 2012 diff hist +580‎ N O atom ‎ Created page with '*INCAR SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing *KPOINTS Gamma-point only 1 ! one k-point rec ! in units of the reciprocal lattice vector 0 …'
• 13:1813:18, 4 June 2012 diff hist +112‎ N Category:Examples ‎ Created page with 'All articles related to VASP example calculations ---- Contents Examples'

28 February 2011

• 12:1312:13, 28 February 2011 diff hist +6‎ LWAVE ‎No edit summary
• 12:1212:12, 28 February 2011 diff hist +5‎ LWAVE ‎No edit summary
• 12:1112:11, 28 February 2011 diff hist +29‎ Practical guide to GW calculations ‎No edit summary