Error: DIPOLE never stored
Michel
michel... at gmail.com
Mon May 22 16:04:24 UTC 2017
Dear All,
I want to perform vibrational analysis and I have checked few input files
out there to find out which keywords are necessary. I have first carried
out a structural optimization of my periodic system with "CELL_OPT" then
used the relaxed atomic positions and lattice parameters in the input file
for vibrational analysis. Unfortunately, I encounter the following error
message:
Trying to access result ([DIPOLE]) which was never stored!
Which has already been discussed in this forum a couple of times. The
solutions that I could found are still not solving my issue, so I guess
there is something wrong in my input file that I cannot see. It would be
really helpful if your expert eyes could spot any mistakes in my input file
(attached). No other files except the input, atom coordinates, potential
and basis sets files are present in the folder of calculation when the
calculation starts.
Thank you very much for helping me solving this issue.
Best,
Michel.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170522/bb2f630c/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TEST_VIB-r-0.out
Type: application/octet-stream
Size: 11242 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170522/bb2f630c/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TEST_VIB.out
Type: application/octet-stream
Size: 10612 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170522/bb2f630c/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TEST_VIB.inp
Type: chemical/x-gamess-input
Size: 2553 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170522/bb2f630c/attachment.inp>
More information about the CP2K-user
mailing list