[CP2K:1838] Question regarding frequency analysis
Teodoro Laino
teodor... at gmail.com
Mon Mar 9 18:09:55 UTC 2009
Jörg Saßmannshausen wrote:
> Dear all,
>
> I am fairly new to cp2k and after the workshop in Zurich I am beginning
> slowly to find my way around the program. I thought I started off a bit
>
Hi Joerg,
> I assume that was ok?
>
that's ok!
> Ok, doing the same as I did above, ignoring the first 6 ones would still
> leave me with the first one I am interested in. As I wanted to have the
> output in the molden-format so I can actually find out which part of the
> molecule is causing the negative frequency, I opened that file in
> molden, only to find out that I am having the 19.68 as the lowest
> frequency but not the -33.36.
>
When CP2K prints the Internal Low-Frequencies, the rotations and
translations have been already purified.
This means that if you encounter the problem of having more negative
frequencies than in the non-purified, either the geometry is not in a
minimum or the DX is too small. In your case DX of 1.0E-3 is ok.. So
there must be something wrong with the geometry.
> So, now I am completly confused. Apparently, my molecule has not
> converged to a minimum as I got negative frequencies, but they are not
> in the molden file so how can I find out which part of the molecule is
> causing the negative frequency?
> Is there something I did wrong here?
>
No.. that was a kind of "bug". In the output of molden only positive
frequencies were dumped.
It's fixed now in the CVS. Please update//recompile and you will find
the right behavior.
Only the purified frequencies are dumped anyway (this means that in the
MOLDEN file you will not
find the translations and the rotations).
Cheers
Teo
> I have attached input files (input, forceeval and subsys) at the end of
> this email. I took the liberty to omit the coordinates and cut out some
> part of the subsys.inc as they are not part of the problem. As I said,
> the program runs ok, so there is more a confusion or a problem in the
> input file. I can, if requested, provide them of cause.
>
> Many thanks for you help!
>
> Best wishes from Glasgow!
>
> Jörg
>
> input-file:
> ! Possibly restart (if explicitly requested)
> @IF 1
> &EXT_RESTART ON
> RESTART_DEFAULT F
> RESTART_FILE_NAME FLUORGEOM-1.restart
> RESTART_POS T
> RESTART_COUNTERS T
> &END EXT_RESTART
> @ENDIF
>
> &GLOBAL
> PROJECT FLUORGEOM
> RUN_TYPE NORMAL_MODES
> PRINT_LEVEL LOW
> &END GLOBAL
>
> &VIBRATIONAL_ANALYSIS
> NPROC_REP 4
> DX 0.001
> ! INTENSITIES
> &PRINT
> &PROGRAM_RUN_INFO ON
> &END
> &MOLDEN_VIB
> FILENAME=frequencies.mol
> &END
> &END
>
> &END
>
> @INCLUDE 'force_eval.inc'
>
> force_eval.inc file:
>
> @SET SCF_CONV 1.0E-6
> @SET CUTOFF 450
> @SET FUNCTIONAL BLYP
> @SET DECOUPLING MT
> @SET CHARGE 1
>
> &FORCE_EVAL
> &PRINT
> &FORCES OFF
> &END
> &END
>
> &MIXED
> &PRINT
> &DIPOLE
> &END
> &END
> &END
>
> METHOD QS
>
> &DFT
> CHARGE ${CHARGE}
> &MGRID
> CUTOFF ${CUTOFF}
> NGRIDS 5
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-12
> &END QS
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF ${SCF_CONV}
> MAX_SCF 30
> &PRINT
> &RESTART
> LOG_PRINT_KEY T
> FILENAME =./WFN_restart.wfn
> &EACH
> QS_SCF 0
> &END EACH
> ADD_LAST NUMERIC
> COMMON_ITERATION_LEVELS 1
> &END RESTART
> &END PRINT
> &OT ON
> MINIMIZER DIIS
> ! MINIMIZER CG
> ! PRECONDITIONER FULL_ALL
> ! PRECONDITIONER FULL_KINETIC
> PRECONDITIONER FULL_SINGLE_INVERSE
> !ENERGY_GAP 0.001
> &END OT
> &OUTER_SCF
> EPS_SCF ${SCF_CONV}
> MAX_SCF 5
> &END OUTER_SCF
> &END SCF
> &XC
> &XC_FUNCTIONAL ${FUNCTIONAL}
> &END XC_FUNCTIONAL
> &END XC
> @IF ( ${DECOUPLING} == NONE )
> &POISSON
> &END
> @ENDIF
> @IF ( ${DECOUPLING} == MT )
> &POISSON
> POISSON_SOLVER MT
> PERIODIC NONE
> &MT
> &END
> &END
> @ENDIF
> @IF ( ${DECOUPLING} == WAVELET )
> &POISSON
> POISSON_SOLVER WAVELET
> PERIODIC NONE
> &WAVELET
> SCF_TYPE 60
> &END
> &END
> @ENDIF
> &END DFT
>
> ! Include subsys
> @INCLUDE 'subsys.inc'
> &END FORCE_EVAL
>
>
> subsys.inc file:
> &SUBSYS
> &CELL
> # ABC [angstrom] 23 15 10.0
> ABC [angstrom] 25 17 12
> PERIODIC NONE
> &END CELL
> &TOPOLOGY
> CONNECTIVITY OFF
> COORDINATE XYZ
> COORD_FILE_NAME fluor.xyz
> CENTER_COORDINATES
> &END TOPOLOGY
> &KIND C
> POTENTIAL GTH
> &POTENTIAL
> # C GTH-BLYP-q4
> 2 2
> 0.33806609 2 -9.13626871 1.42925956
> 2
> 0.30232223 1 9.66551228
> 0.28637912 0
> &END POTENTIAL
> &BASIS
> # C DZVP-GTH-BLYP
> 2
> 2 0 1 4 2 2
> 4.3451975957 0.1511172750 0.0000000000 -0.0883417890
> 0.0000000000
> 1.2765552224 -0.0330272512 0.0000000000 -0.2797032766
> 0.0000000000
> 0.4047139801 -0.6994401873 0.0000000000 -0.4686400677
> 0.0000000000
> 0.1166096360 -0.3842706677 1.0000000000 -0.4085514115
> 1.0000000000
> 3 2 2 1 1
> 0.6000000000 1.0000000000
> &END BASIS
> &END KIND
> &KIND F
> POTENTIAL GTH
> &POTENTIAL
> # F GTH-BLYP-q7
> 2 5
> 0.21384014 2 -21.90241518 3.27597572
> 2
> 0.19459028 1 23.79658295
> 0.18786326 0
> &END POTENTIAL
> &BASIS
> # F DZVP-GTH-BLYP
> 2
> 2 0 1 4 2 2
> 10.7284760684 0.1539953252 0.0000000000 -0.1034591141
> 0.0000000000
> 3.1496622427 -0.0503062083 0.0000000000 -0.3116781877
> 0.0000000000
> 0.9671794608 -0.7107682323 0.0000000000 -0.4776960745
> 0.0000000000
> 0.2640315133 -0.3648266470 1.0000000000 -0.3688578623
> 1.0000000000
> 3 2 2 1 1
> 1.0000000000 1.0000000000
> &END BASIS
> &END KIND
> &KIND H
> POTENTIAL GTH
> &POTENTIAL
> # H GTH-BLYP-q1
> 1
> 0.20000000 2 -4.19596147 0.73049821
> 0
> &END POTENTIAL
> &BASIS
> # H DZV-GTH-BLYP
> [...]
>
> &END BASIS
> &END KIND
> &END SUBSYS
>
>
>
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