[DFTB-Plus-User] strange problem with the number of atoms

[Liu, Tao]

Dear Bálint,

I compiled DFTB+ and rerun this job, but I got similar error as following.


Here is the bottom of the output,

                              H:  s
                              H:  s
                              C:  s, p
                              C:  s, p
                              C:  s, p
                              H:  s
                              H:  s
                              H:  s
Extra options:
--------------------------------------------------------------------------------


********************************************************************************
** Geometry step: 0
********************************************************************************

At line 147 of file (A1,A) (unit = 29, file = 'geo_end.gen')
Fortran runtime error: Left parenthesis required after '*'
(**A3)
  ^

Regards,
Tao





-----Original Message-----
From: dftb-plus-user-bounces at dftb-plus.info on behalf of Liu, Tao
Sent: Thu 17/11/2011 07:48
To: dftb-plus-user at dftb-plus.info
Subject: [DFTB-Plus-User] strange problem with the  number of atoms
 
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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