[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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