Dear JH Thank you so much. <div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年10月17日星期一 UTC+8 15:32:06<jgh> 写道： </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi adding to this correct explanation of the problem. Unfortunately, the translational invariance will be broken more severely in CP2K (using the GPW method) than in other codes using equidistant grid integration. If you want to reduce this effect in CP2K you need to run with the GAPW method or GPW with NLCC pseudopotentials. regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Lucas Lodeiro <<a href data-email-masked rel="nofollow">eluni...@gmail.com</a>> Sent: Saturday, October 15, 2022 6:17 PM To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> Subject: Re: [CP2K:17871] Vibrational analysis Hello Mengchao, AFAIK your results are consistent. Of course there are 24 normal modes, and 3 of them are translational ones. CP2K removes the translational modes before printing the data, you can find this in the CP2K output (search "VIB| Eigenvectors before removal" and " VIB| Frequencies after removal"), where the complete set of normal modes and frequencies are printed before the translational removal. This does not change significantly the results, so you can think about 21 normal modes and 3 extra translation modes with zero frequency. In VASP the translational removal is not done and the low frequency modes are the translational ones... but at Gamma point they must be zero frequency. The resulting non zero value is an artifact of the PW rupture of translational invariance, which is due to the non complete PW basis set (infinite energy plane wave). As a guess, taking into account that in VASP the PW cutoff is lower compared with used in CP2K, and PW are used to wavefunctions, the error due to rupture of translational invariance is higher in VASP. Regards - Lucas El vie, 14 oct 2022 a las 0:42, mengchao shi (<<a href data-email-masked rel="nofollow">smclu...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">smclu...@gmail.com</a>>>) escribió: Dear all I want to calculate the atomic frequency of diamond silicon by CP2K. My supercell contains N=8 atoms (a PBC system), and I will get the 3N=24 frequencies. However, I only get the 21 frequencies, The frequencies of the rotations are obtained, but the part of translations are not obtained. I use the VASP to calcualte the vibrational analysis, I get the 24 frequencies. I compare the two results: VASP: (unit: cm-1, 24 frequencies ) 513.100912 513.097046 513.092040 461.327377 461.230874 461.217489 461.210747 461.189027 461.185948 409.422422 409.414429 409.406072 409.397086 409.393930 409.387741 140.194017 140.189188 140.187673 140.182783 140.175562 140.172242 0.006451 0.010431 0.055547 CP2K: (unit: cm-1, 21 frequencies) 515.944308 515.944308 515.944308 463.042397 463.042397 463.042397 463.042397 463.042397 463.042397 412.993772 412.993772 412.993772 412.993772 412.993772 412.993772 139.536054 139.536054 139.536054 139.536054 139.536054 139.536054 The results are similar, but the number is different, how do I get 24 frequencies by CP2K. The part input: " &GLOBAL PROJECT system RUN_TYPE VIBRATIONAL_ANALYSIS PRINT_LEVEL MEDIUM &END GLOBAL &VIBRATIONAL_ANALYSIS NPROC_REP 3 DX 0.001 FULLY_PERIODIC .TRUE. &END VIBRATIONAL_ANALYSIS " Thank you for your help. Best, Mengchao. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/902b47be-94ff-4145-ad9f-365cb6d7317en%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/902b47be-94ff-4145-ad9f-365cb6d7317en%2540googlegroups.com&source=gmail&ust=1666141353565000&usg=AOvVaw1lb50u0nA8R5mGJxWFQ9Le">https://groups.google.com/d/msgid/cp2k/902b47be-94ff-4145-ad9f-365cb6d7317en%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/902b47be-94ff-4145-ad9f-365cb6d7317en%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/902b47be-94ff-4145-ad9f-365cb6d7317en%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1666141353565000&usg=AOvVaw2DRX9JezIvQClqnqMIY4Bb">https://groups.google.com/d/msgid/cp2k/902b47be-94ff-4145-ad9f-365cb6d7317en%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAOFT4PLYq6AN59wwRqKmSnbzbnCYGiaE07N26iVkCe0jq_ONFQ%40mail.gmail.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/CAOFT4PLYq6AN59wwRqKmSnbzbnCYGiaE07N26iVkCe0jq_ONFQ%2540mail.gmail.com&source=gmail&ust=1666141353565000&usg=AOvVaw2AU8dGuOdE8Bt-ZVsBWIi5">https://groups.google.com/d/msgid/cp2k/CAOFT4PLYq6AN59wwRqKmSnbzbnCYGiaE07N26iVkCe0jq_ONFQ%40mail.gmail.com</a><<a href="https://groups.google.com/d/msgid/cp2k/CAOFT4PLYq6AN59wwRqKmSnbzbnCYGiaE07N26iVkCe0jq_ONFQ%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/CAOFT4PLYq6AN59wwRqKmSnbzbnCYGiaE07N26iVkCe0jq_ONFQ%2540mail.gmail.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1666141353565000&usg=AOvVaw3DeLbUvr0IEIfw_vg6UhIo">https://groups.google.com/d/msgid/cp2k/CAOFT4PLYq6AN59wwRqKmSnbzbnCYGiaE07N26iVkCe0jq_ONFQ%40mail.gmail.com?utm_medium=email&utm_source=footer</a>>. </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/9c73e2ec-6ac4-4fae-9993-cd2b8bb816bfn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/9c73e2ec-6ac4-4fae-9993-cd2b8bb816bfn%40googlegroups.com</a>.