[DFTB-Plus-User] strange problem with the number of atoms
Liu, Tao
T.Liu.7 at warwick.ac.uk
Thu Nov 17 08:48:45 CET 2011
Dear Bálint,
I downloaded executable file dftb+_1.2.x86_64-linux to run some test.
When I tried with small molecule with about 100 atoms to do conjugate gradient optimization, it can be done normally. But some error as following shows up when I just increase the atom number from 100 to 150 or something like that. Could you tell me what happen? and how to fix it? Thanks.
Here is the bottom of the output,
C: s, p
H: s
H: s
H: s
Extra options:
--------------------------------------------------------------------------------
********************************************************************************
** Geometry step: 0
********************************************************************************
forrtl: info (58): format syntax error at or near **A3)?
forrtl: severe (62): syntax error in format, unit 29, file /home/chem/mssjar/DFTB+/test/geo_end.gen
Image PC Routine Line Source
dftb+_1.2.x86_64- 00000000018E632D Unknown Unknown Unknown
dftb+_1.2.x86_64- 00000000018E4E35 Unknown Unknown Unknown
dftb+_1.2.x86_64- 000000000188B210 Unknown Unknown Unknown
dftb+_1.2.x86_64- 000000000183E00A Unknown Unknown Unknown
dftb+_1.2.x86_64- 000000000183D800 Unknown Unknown Unknown
dftb+_1.2.x86_64- 000000000187E15F Unknown Unknown Unknown
dftb+_1.2.x86_64- 0000000000577222 Unknown Unknown Unknown
dftb+_1.2.x86_64- 000000000043BD7A Unknown Unknown Unknown
dftb+_1.2.x86_64- 000000000040043C Unknown Unknown Unknown
dftb+_1.2.x86_64- 00000000018F0CEE Unknown Unknown Unknown
dftb+_1.2.x86_64- 0000000000400309 Unknown Unknown Unknown
Regards,
TAO
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