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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 up previous contents
Next: LAPW1 (generates eigenvalues and Up: LAPW0 (generates potential) Previous: Dimensioning parameters

2000-04-11