Dear List,
I am optimizing a Graphene+TCNE ((CN)2C=C(CN)2)) Diels-Alder adduct using the .fdf file and geometries attached in this mail.
I use CG for the minimizing, and it done only the initial step and it got crashed.
The Log, error message:
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
siesta 00000000006B01C8 Unknown Unknown Unknown
siesta
; 00000000006AC92F Unknown Unknown Unknown
siesta 000000000058C8D3 Unknown Unknown Unknown
siesta 000000000058E46C Unknown Unknown Unknown
siesta 00000000005DC9CD Unknown Unknown Unknown
siesta 00000000005DCC86 Unknown &n
bsp; Unknown Unknown
siesta 0000000000434DCC Unknown Unknown Unknown
libc.so.6 0000003F1C61D974 Unknown Unknown Unknown
siesta 0000000000434CD9 Unknown Unknown Unknown
...
...
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++
AND,
I note the <_.STRUCT_NEXT_ITER> file, which is,
------------------------------------------------------------------------------------------
$ more 10xGraphene.Final_.STRUCT_NEXT_ITER
21.450000000 12.384163052 0.000000000
21.450000000 -12.384163052
0.000000000
0.000000000 0.000000000 20.000000000
210
1 6 NaN NaN NaN
1 6 NaN NaN NaN
1 6 NaN &
nbsp; NaN NaN
1 6 NaN NaN NaN
1 6 NaN NaN NaN
...
...
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
------------------------------------------------------------------------------------------
* Maximum dynamic memory allocated = 109 MB
siesta: ==============================
Begin CG move = 1
&n
bsp; ==============================
outcell: Unit cell vectors (Ang):
21.450000 12.384163 0.000000
21.450000 -12.384163 0.000000
0.000000 0.000000 20.000000
outcell: Cell vector modules (Ang) : 24.768326 24.768326 20.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
outcell: Cell volume (Ang**3) : 10625.6119
------------------------------------------------------------------------------------------
Additionally, I checked the FORCE_STRESS file and <siesta: Atomic forces (eV/Ang):> from the .OUT file, which seems ok.
So, does anyone know why this crash is occured? - I presumably think that (because of _.STRUCT_NEXT_ITER), the Siesta steps into a Wrong geometry (ie. because of F90's NaN in X Y Z), and hence the crash. But I dont know why.
Thanks in advance
