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Input
The input is very simple. It is generated automatically by
init_lapw, and needs to be changed only if a different
exchange-correlation potential should be used:
------------------ top of file: case.in0 --------------------
TOT 5 MULT/COUL/EXCH/POT /TOT ; VXC-SWITCH
NR2V (R2V / NR2V)
------------------- bottom of file ---------------------------
Interpretive comments follow:
- line 1:
- format(A4,I4)
switch, indxc
switch
TOT total energy contributions and total potential calculated
POT total potential is calculated, but not the total energy
MULT multipole moments calculated only
COUL Coulomb potential calculated only
EXCH exchange correlation potential calculated only
NOTE: MULT, COUL, and EXCH are for testing only, whereas POT,
saves some CPU time if total energy is not needed
indxc index to specify type of exchange and correlation
potential. Supported options include:
1 Moruzzi, Janak, Williams(78)
5 Perdew and Wang 92, reparameterization of Ceperly-Alder
data, the recommended LDA option
13 Generalized Gradient approximation
(Perdew-Bourke-Ernzerhof 96)
14 Generalized Gradient approximation (Perdew-Wang 91)
- line 2:
- format(A4)
option
NR2V no additional output
R2V Exchange-correlation (case.r2v), Coulomb and
total potentials (case.vcoul)
are written as (r2V) to a file for plotting with
lapw5
end:lapw0
begin:lapw1
Next: LAPW1 (generates eigenvalues and
Up: LAPW0 (generates potential)
Previous: Dimensioning parameters
2000-04-11