Subject: g98: options of "scrf=ipcm"

From: Elmar Gerwalin <[email-masked]>
Date: Thu, 11 Jul 2002 19:16:31 +0200 (MES)

Hello,

 only 4 parameters for the input stream
 of scrf=ipcm are documented:

    epsilon , the isodensity value, the nr of Phi and Theta points

 but in some inputs (from the test suite of g98)
 you find jobs, described "scrf with multiple(or: single) origins"
 and a line like

     78.3 0.001 24 12 3 F 0

 ends the input.

  What is the meaning of the last 3 values "3 F 0" ?

It has something to do with the "number of origins",
but I cannot see what (even reading the source code didn't help me)

Maybe a part of an output helps:
---------------------
(Enter /usr/local/g98/l117.exe)
  10 Phi and    5 Theta Values Per Atom
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas?
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 ...
------

Thanks a lot for your help,

bye

Elmar

==============================================================
Elmar Gerwalin , University of Kaiserslautern, Germany
                 [email-masked]
                 (soon: ) http://www.rhrk.uni-kl.de/~gerwalin
==============================================================