Why Ti-H bond length is very short?

Matthias Krack matthia... at psi.ch
Tue Dec 16 11:19:36 CET 2014


Dear ?,

you are performing a calculation mixing pseudopotential and all-electron 
atoms. Technically this is in principle feasible, but might need some 
special care. The structure of the employed basis sets is quite different 
and they are possibly not well compatible. Therefore I would suggest to use 
only one atomic potential type initially.

Matthias

On Thursday, 11 December 2014 05:15:58 UTC+1, jjf... at yahoo.com.cn wrote:
>
> Dear all, 
>
> I use CP2K to optimize a strucutre with Carbon, Ti, and hydrogen molecule. 
> I found that the optimizing Ti-H bond length is unreasonable, namely too 
> short (=0.8A or shorter). Below is my input file. I use the gapw method, 
> with all basis set for Ti and H. Anyone, please help.
>
>  &GLOBAL
>    PRINT_LEVEL  LOW
>    PROJECT_NAME C-Ti-Frame
>    RUN_TYPE  GEO_OPT
>  &END GLOBAL
>  &MOTION
>    &GEO_OPT
>      OPTIMIZER  BFGS
>      STEP_START_VAL  1
>    &END GEO_OPT
>  &END MOTION
>  &FORCE_EVAL
>    METHOD  QS
>    STRESS_TENSOR  ANALYTICAL
>    &DFT
>      BASIS_SET_FILE_NAME /BASIS_MOLOPT
>      BASIS_SET_FILE_NAME /EMSL_BASIS_SETS
>      POTENTIAL_FILE_NAME /POTENTIAL
>      &SCF
>        MAX_SCF  40
>        EPS_SCF     4.9999999999999999E-07
>        CHOLESKY  INVERSE
>        ADDED_MOS  500
>        &DIAGONALIZATION  T
>        &END DIAGONALIZATION
>        &OUTER_SCF  T
>          OPTIMIZER  DIIS
>          EPS_SCF     4.9999999999999999E-07
>          EXTRAPOLATION_ORDER  4
>          MAX_SCF  40
>        &END OUTER_SCF
>        &SMEAR  T
>          METHOD  FERMI_DIRAC
>          ELECTRONIC_TEMPERATURE     3.0000000000000000E+02
>        &END SMEAR
>        &MIXING  T
>          METHOD  BROYDEN_MIXING
>          ALPHA     1.0000000000000001E-01
>          BETA     1.5000000000000000E+00
>          NBUFFER  8
>        &END MIXING
>      &END SCF
>      &QS
>        METHOD  GAPW
>        EPS_DEFAULT 1.0E-12
>      &END QS
>      &MGRID
>        CUTOFF     4.0000000000000000E+02
>      &END MGRID
>      &XC
>        DENSITY_CUTOFF     1.0000000000000000E-10
>        GRADIENT_CUTOFF     1.0000000000000000E-10
>        TAU_CUTOFF     1.0000000000000000E-10
>        &XC_FUNCTIONAL  NO_SHORTCUT
>          &PBE  T
>          &END PBE
>        &END XC_FUNCTIONAL
>        &VDW_POTENTIAL
>          POTENTIAL_TYPE  PAIR_POTENTIAL
>          &PAIR_POTENTIAL
>            R_CUTOFF     9.0000000000000000E+00
>            TYPE  DFTD3
>            PARAMETER_FILE_NAME /home/jiajf/cp2k/dftd3.dat
>            REFERENCE_FUNCTIONAL PBE
>            EPS_CN     9.9999999999999995E-07
>            CALCULATE_C9_TERM  T
>            REFERENCE_C9_TERM  T
>            LONG_RANGE_CORRECTION  T
>            VERBOSE_OUTPUT  F
>          &END PAIR_POTENTIAL
>        &END VDW_POTENTIAL
>      &END XC
>      &POISSON
>        POISSON_SOLVER  PERIODIC
>        PERIODIC  XYZ
>      &END POISSON
>    &END DFT
>    &SUBSYS
>      &CELL
>        A     1.2773500000000000E+01    0.0000000000000000E+00   
>  0.00000000000
>        B     8.4793081387415967E-02    1.2751218074495817E+01   
>  0.00000000000
>        C    -2.1792662065428217E-01   -1.2637851119246339E-02   
>  2.37374962985
> 3E+01
>        PERIODIC  XYZ
>        MULTIPLE_UNIT_CELL  1 1 1
>      &END CELL
>      &COORD
> *****************
> C  6.6865995553  5.6251660752  -0.0871163990
> C  6.7242227401  4.9511924775  1.1449757632
> C  6.5777216263  7.7376636487  1.1726198974
> C  6.6297072310  7.0814888144  -0.0668105888
> C  6.5353849460  9.8728281044  -0.0636533995
> C  6.5306160253  9.1608850292  1.1964068442
> C  6.5002411941  9.8731693808  2.4400103778
> Ti  6.2820857148  3.2632219485  4.4485546646
> Ti  6.4986804838  9.6347584532  4.5705895925
> C  6.5446939238  1.4006241243  -0.0886521451
> C  6.4812738821  0.6999355490  1.1486255587
> C  6.6318427586  3.5402943165  1.1564625952
> C  6.6145167470  2.8299129959  -0.0955217447
> C  6.5191329702  12.0172383140  1.1591839066
> C  6.5368744266  11.3047018556  -0.0684576946
> C  6.4787966846  11.2951773752  2.3901114546
> C  6.4606066921  1.4382515033  2.3597843994
> C  6.5224458804  2.8579460232  2.4058335958
> C  6.3568039279  0.7313548915  3.5944109424
> C  6.4372121849  12.0465597809  3.6154113224
> C  6.2681494778  1.2834002896  4.8986220999
> C  6.3893232407  11.5775738193  4.9572555907
> Ti  6.8645357439  6.2792763524  2.7763456775
> H  4.3701369146  3.5259830659  4.3747150020
> H  4.5297809282  3.1029991458  3.6988464061
> H  8.1016906268  3.5835917040  4.9306534991
> H  8.1566038202  3.0523186034  4.3049616261
> H  8.4038589474  9.4822049065  4.6507196624
> H  8.2684023116  9.8439222390  3.9258913005
> H  4.6525297302  9.2676703979  4.9226287722
> H  4.6202957238  9.7740790316  4.2765131444
> H  8.3899576921  7.3617957398  3.2835758699
> H  8.2438600726  7.6347349510  2.5340487061
> H  5.1591293380  4.9751926351  2.4168409499
> H  5.1740209328  5.1159865766  3.2057014455
> H  5.7699538111  7.7904197214  2.4278524484
> H  5.9202121388  7.5983452308  3.2085701322
> H  8.4432098040  5.2648978820  3.2247509399
> H  8.2945983693  5.0169850579  2.4661259234
> H  7.1528916606  8.5531964565  5.9220965764
> H  6.2772561894  8.4619549630  5.9905268225
> H  6.4755011466  4.3142176542  6.0595386165
> H  5.6551942078  4.2963632601  5.9515897651
> H  5.6303192753  6.3997981782  3.8937939775
> H  7.6750914376  6.2751813612  4.3225357009
> *****************
>        UNIT angstrom
>        SCALED  F
>      &END COORD
>      &KIND Ti
>        BASIS_SET  Ahlrichs-def2-QZVP
>        POTENTIAL ALL
>      &END KIND
>      &KIND C
>        BASIS_SET DZVP-MOLOPT-SR-GTH
>        POTENTIAL GTH-PBE-q4
>      &END KIND
>      &KIND H
>        BASIS_SET  Ahlrichs-def2-QZVP
>        POTENTIAL ALL
>      &END KIND
>      &TOPOLOGY
>        MULTIPLE_UNIT_CELL  1 1 1
>      &END TOPOLOGY
>    &END SUBSYS
>  &END FORCE_EVAL
>
>
>
>
>
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