[CP2K:5962] Re: Why Ti-H bond length is very short?
贾建峰
jjf_... at 163.com
Thu Dec 18 05:46:41 UTC 2014
Hi, Matthias,
Thanks for your suggestions.
Jianfeng Jia
在 2014-12-16 18:19:36，"Matthias Krack" <matthia... at psi.ch> 写道：
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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