CO partial DOS: Difference between revisions
No edit summary |
|||
| Line 35: | Line 35: | ||
*The {{TAG|PROCAR}} file gives valuable information of the character of the one electron states | *The {{TAG|PROCAR}} file gives valuable information of the character of the one electron states | ||
:{| cellpadding="5" cellspacing="0" border="1" | :{| cellpadding="5" cellspacing="0" border="1" | ||
|{{TAG|LORBIT}}=10|| {{TAG|DOSCAR}} and l decomposed {{TAG|PROCAR file | |{{TAG|LORBIT}}=10|| {{TAG|DOSCAR}} and l decomposed {{TAG|PROCAR}} file | ||
|- | |- | ||
|{{TAG|LORBIT}}=11|| {{TAG|DOSCAR}} and lm decomposed {{TAG|PROCAR file | |{{TAG|LORBIT}}=11|| {{TAG|DOSCAR}} and lm decomposed {{TAG|PROCAR}} file | ||
|} | |} | ||
Revision as of 09:16, 28 April 2017
Overview > O atom > O atom spinpolarized > O atom spinpolarized low symmetry > O dimer > CO > CO vibration > CO partial DOS > H2O >
H2O vibration > H2O molecular dynamics > Further things to try > List of tutorials
Task
Calculation of the DOS of a CO molecule (using p4vasp)
Input
POSCAR
CO molecule in a box 1.0 ! universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1) 0.0 8.0 0.0 ! lattice vector a(2) 0.0 0.0 8.0 ! lattice vector a(3) 1 1 ! number of atoms for each species sel ! selective degrees of freedom are changed cart ! positions in cartesian coordinates 0 0 0 F F T ! first atom 0 0 1.143 F F T ! second atom
INCAR
SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing LORBIT = 11
KPOINTS
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
Calculation
- The PROCAR file gives valuable information of the character of the one electron states
Download
To the list of examples or to the main page