<div dir="ltr"> Dear Flo, Reading this post, I wrote these commands in the input file but I had the following problem when I ran the VIBRATIONAL_ANALYSIS. VIB| Vibrational Analysis Info CP2K| UNIMPLEMENTED, Berry phase moments for non uniform MOs' occupation numbers not implemented CP2K| Abnormal program termination, stopped by process number 1 CP2K| UNIMPLEMENTED, Berry phase moments for non uniform MOs' occupation numbers not implemented CP2K| Abnormal program termination, stopped by process number 0 CP2K| UNIMPLEMENTED, Berry phase moments for non uniform MOs' occupation numbers not implemented CP2K| Abnormal program termination, stopped by process number 2 CP2K| UNIMPLEMENTED, Berry phase moments for non uniform MOs' occupation numbers not implemented CP2K| Abnormal program termination, stopped by process number 3 I'm trying to solve this problem. Please tell me If you have an idea of my error. This is the part of my input of the vib analysis &VIBRATIONAL_ANALYSIS DX 0.001 FULLY_PERIODIC TRUE INTENSITIES NPROC_REP 4 &PRINT &PROGRAM_RUN_INFO ON &END &END &END VIBRATIONAL_ANALYSIS All the best, Ileo On Friday, November 13, 2009 9:35:36 AM UTC+1, flo wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Dear Oliver, there are two things to do. You need to compute the dipoles, which is done as follows: &DFT &PRINT &MOMENTS &END &END &END Furthermore, you have to tell the IR part to use them: &VIBRATIONAL_ANALYSIS INTENSITIES .... &END Cheers Flo </blockquote></div>