Index of /resources/pseudopotentials/C

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[ ]c.cpi2001-06-30 07:21 96K 
[ ]c_p.cpi2001-06-30 07:21 64K 
[TXT]README.html2006-04-13 17:51 2.9K 
[TXT]README.html.save2001-06-30 07:21 1.4K 
Pseudopotential Repository

c.cpi
Creator
type
local-component
cutoff-radii [A]
nlcc
XC
FHI?
?
d
?
no
?

 
Bulk
Author
Cutoff [Ry]
lattice parameters [A]
bulk-modulus [GPa]
Cohesive Energy [eV/Atom]
C (diamond)
Tairan Wang
40
3.54
476
---

 
Molecule
Author
Cutoff [Ry]
bond length [A]
experiment [A]
bond energy [eV]
spin corrected [eV]
experiment [eV]
CH4
Evan
40
1.09
1.091
24.2
19.4
17.2
CO2
Evan
40
1.15
23.0
18.7
13.4

  NOTES:

1. The bulk calculation is done with LDA with fhi96md. The molecular calculations are done using GGA (PW91) with a 15x15x15 bohr unit cell with dft++.

2. The "spin corrected" energies are from the atomic spin corrections given by the difference between NIST LDA and LSDA calculations.

3. The hydrogen pseudopotential used was h.cpi.

4. The oxygen pseudopotential used was O.cpi.

5. CO2 has a double bond which might give rise to the poor bond energy.

JDJ Logo
J. D. Joannopoulos
Ab Initio Physics
Research Group at MIT