Geometry optimization segmentation fault
tarak karmakar
tarak... at gmail.com
Tue Jan 20 18:15:35 UTC 2015
Dear All,
I'm trying to perform a geometry optimization of some molecules using
BLYP/6-31G* level of theory. While doing that, I have repeatedly
encountered 'segmentation fault'. A small part of the output file is given
below,
Trace(PS): 348.0000000000
Electronic density on regular grids: -268.9917538213
79.0082461787
Core density on regular grids: 348.0000000000
0.0000000000
Hard and soft densities (Lebedev): -374.1861883939
-295.3253671603
Total Rho_soft + Rho1_hard - Rho1_soft -347.8525750549
Total charge density (r-space): 0.1474249451
Total Rho_soft + Rho0_soft (g-space): 0.1474247998
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
cp2k.popt 00000000029159F9 Unknown Unknown Unknown
cp2k.popt 0000000002914370 Unknown Unknown Unknown
The input file is attached herein. Changing the cell parameters is not
helping me. I would appreciate if someone gives me a clue.
Thanks and regards,
Tarak
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150120/56b0bcee/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: imp.inp
Type: chemical/x-gamess-input
Size: 2771 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150120/56b0bcee/attachment.inp>
More information about the CP2K-user
mailing list