zero point energy calculation

[Zhendong Guo]

Dear Everybody
       I want to calculate the zero point energy of one water molecule
absorbed on rutile-TiO2 surface.  I have relaxed the system and did the
vibrational analysis calculation.
&GLOBAL
  PROJECT      TiO2_H2O
  RUN_TYPE     VIBRATIONAL_ANALYSIS
  PRINT_LEVEL  MEDIUM
  WALLTIME     43200
&END GLOBAL
&VIBRATIONAL_ANALYSIS
  NPROC_REP 24
  &MODE_SELECTIVE
    &INVOLVED_ATOMS
       INVOLVED_ATOMS 244 245 246  !!! corresponding to the water molecule

    &END
  &END
  &PRINT
    &PROGRAM_RUN_INFO ON
    &END
    &MOLDEN_VIB
      FILENAME=frequencies.mol
    &END
  &END
&END VIBRATIONAL_ANALYSIS


*But in the output file, I found the tracked modes didnot converge
completely.*

 MS| ITERATION STEP        8
 MS| TRACKED MODE     3734.797028cm-1  IS  CONVERGED
 MS| TRACKED MODE     1575.440175cm-1  IS  CONVERGED
 MS| TRACKED MODE     3295.647800cm-1  IS  CONVERGED
 MS| TRACKED MODE      773.138714cm-1  NOT  CONVERGED
 MS| TRACKED MODE     1575.808133cm-1  IS  CONVERGED
 MS| TRACKED MODE      828.942480cm-1  NOT  CONVERGED
 MS| DAVIDSON ALGORITHM CONVERGED
 MS| TRACKED FREQUENCY (1) IS: 3734.797092   cm-1
 MS| TRACKED FREQUENCY (2) IS: 1575.440263   cm-1
 MS| TRACKED FREQUENCY (3) IS: 3295.647857   cm-1
 MS| TRACKED FREQUENCY (4) IS:  798.872651   cm-1
 MS| TRACKED FREQUENCY (5) IS: 1575.808262   cm-1
 MS| TRACKED FREQUENCY (6) IS:  611.008817   cm-1

*QS1:* Could you let me know how to modify my input file to ensure all
tracked modes can converge normally？
*QS2:* In the .mol file generated, I found a lot of frequencies as well as
their corresponding intensities.
Could you let me know how I can obtain the zero point energy for the whole
system?
*QS3:  *If I just want to obtain the zero point energy for the water
molecule absorbed, What should I do?
*QS4:*  In the output file, we can find the TRACKED FREQUENCY (1)(2) (3)...
          I want to know  how CP2K rank these tracked frequencies?
According to their intensities?

I am looking forward to your kind response.
Best regards
zhendong











-- 
Zhendong Guo
Phone: +41786943316
Email:  zhendon... at gmail.com
            zhendo... at epfl.ch
-------------------------------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170303/e85123e0/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TiO2_H2O.inp
Type: chemical/x-gamess-input
Size: 1743 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170303/e85123e0/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TiO2_H2O.out
Type: chemical/x-gulp
Size: 102671 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170303/e85123e0/attachment.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TiO2_H2O-frequencies.mol-1.mol
Type: chemical/x-mdl-molfile
Size: 598494 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170303/e85123e0/attachment.mol>