[CPMD-list] Incorrect usage of FINITE DIFFERENCES keyword?

John Stubbs stubbs at chemsun.chem.umn.edu
Wed Aug 20 00:03:52 CEST 2003


Hello all,
	I was wondering if anyone could see my mistake in input: I only
wish to calculate the frequency of a particular atom, and using CPMD
version 3.7.1 according to the manual I should be able to specify a
COORD=x and RADIUS=y value on the same line as the finite differences step
size.  However, the program stops upon reading that line:

 PROGRAM CPMD STARTED AT: Tue Aug 19 23:59:50 2003

  CONTROL| ERROR IN READING INPUT FILE
  THE LAST TWO LINES READ WERE
   FINITE
   0.01


 PROGRAM STOPS IN SUBROUTINE CONTROL|
  999

Produced from the input file

&CPMD
  VIBRATIONAL ANALYSIS FD
  FINITE DIFFERENCES
  0.01 COORD=1 RADIUS=1.0
  RESTART WAVEFUNCTION COORDINATES VELOCITIES LATEST
&END

&DFT
  FUNCTIONAL BLYP
&END

&SYSTEM
  SYMMETRY
  0
  CELL
  10.000  1.0  1.0  0  0  0
  CUTOFF
  50.0
&END

&ATOMS
*O_BLYP.PP30  KLEINMAN-BYLANDER
   LMAX=P
     1
  4.8636  5.1640  4.9149

*H_BLYP.PP30
   LMAX=S
     2
  5.4007  3.5914  4.1224
  5.6902  5.0964  6.5586

ISOTOPE
16.d0
2.d0

&END

		Thanks in advance!

			John Stubbs






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