CO partial DOS: Difference between revisions
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Latest revision as of 13:19, 14 November 2019
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:
- We'll use LORBIT=11 and see if we can distinguish and states.
PROCAR
band 3 # energy -11.46540832 # occ. 2.00000000 ion s py pz px dxy dyz dz2 dxz dx2 tot 1 0.000 0.510 0.000 0.036 0.000 0.000 0.000 0.000 0.000 0.546 2 0.000 0.146 0.000 0.010 0.000 0.000 0.000 0.000 0.000 0.157 tot 0.000 0.656 0.000 0.047 0.000 0.000 0.000 0.000 0.000 0.703 band 4 # energy -11.46540832 # occ. 2.00000000 ion s py pz px dxy dyz dz2 dxz dx2 tot 1 0.000 0.036 0.000 0.510 0.000 0.000 0.000 0.000 0.000 0.546 2 0.000 0.010 0.000 0.146 0.000 0.000 0.000 0.000 0.000 0.157 tot 0.000 0.047 0.000 0.656 0.000 0.000 0.000 0.000 0.000 0.703
band 5 # energy -8.76483386 # occ. 2.00000000 ion s py pz px dxy dyz dz2 dxz dx2 tot 1 0.001 0.000 0.135 0.000 0.000 0.000 0.000 0.000 0.000 0.136 2 0.172 0.000 0.261 0.000 0.000 0.000 0.000 0.000 0.000 0.433 tot 0.173 0.000 0.396 0.000 0.000 0.000 0.000 0.000 0.000 0.569
- To plot the DOS start p4vasp:
