Why Ti-H bond length is very short?

[贾建峰]

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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