[CP2K:3648] cell_opt of anatase
Irene H.
hwyi... at gmail.com
Thu Dec 1 16:07:25 UTC 2011
Dear Alessandro,
After a quick look at your input, the following line (marked in bold) seem
to be erroneous:
----------------------------------
&CELL
* ABC 7.552 7.552 11.328 18.972*
ALPHA_BETA_GAMMA 90.0 90.0 90.0
PERIODIC XYZ
&END CELL
----------------------------------
>From your geometry, I think the correct cell parameters should be:
*ABC 7.552 7.552 18.972*
Could you re-check your original input file and see if the problem still
exists after this correction?
Best regards,
Irene
On Thu, Dec 1, 2011 at 9:34 AM, motta... at hotmail.com <
motta... at hotmail.com> wrote:
> Hi
> I am a newby of this group.
> My probles is the follow: I am trying to perform a cell optimization
> of an TiO2 anatase structure, but somewhat does not work. In fact
> after tree or four cell cycles the cell expands to much and the
> geometry optimization lead to an unrealistic structure too far from
> the anatase experimental structure and sine this trend I decide to
> stop the run. I started with a 2x2x2 unit cell of anatase (96 atoms)
> as the following input declares:
>
> #&EXT_RESTART
> # RESTART_FILE_NAME ./tio2_anatase2x2-GEO_OPT-2-1.restart
> # RESTART_COUNTERS F
> # RESTART_POS T
> # RESTART_VEL F
> # RESTART_THERMOSTAT T
> # RESTART_CONSTRAINT F
> # RESTART_CELL F
> # RESTART_BAROSTAT F
> #&END EXT_RESTART
> &GLOBAL
> PROJECT tio2_2x2x2
> RUN_TYPE CELL_OPT
> PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
> METHOD QS
> &DFT
> BASIS_SET_FILE_NAME ../BASIS_MOLOPT
> POTENTIAL_FILE_NAME ../GTH_POTENTIALS
> CHARGE 0
> &MGRID
> CUTOFF 400
> NGRIDS 5
> &END MGRID
> &QS
> METHOD GPW
> &END QS
> # WFN_RESTART_FILE_NAME ./tio2_anatase2x2-GEO_OPT-2-RESTART.wfn
> &SCF
> MAX_SCF 40
> EPS_SCF 1.0E-6
> CHOLESKY OFF
> SCF_GUESS ATOMIC
> &OT
> MINIMIZER CG
> PRECONDITIONER FULL_SINGLE_INVERSE
> &END OT
> &OUTER_SCF
> EPS_SCF 1.0E-6
> MAX_SCF 10
> &END OUTER_SCF
> &PRINT
> &RESTART
> &END
> &RESTART_HISTORY
> &END
> &END PRINT
> &END SCF
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &VDW_POTENTIAL
> POTENTIAL_TYPE PAIR_POTENTIAL
> &PAIR_POTENTIAL
> REFERENCE_FUNCTIONAL PBE
> PARAMETER_FILE_NAME ../dftd3.dat
> TYPE DFTD3
> R_CUTOFF [angstrom] 30
> &END PAIR_POTENTIAL
> &END VDW_POTENTIAL
> &END XC
> &END DFT
> &SUBSYS
> &CELL
> ABC 7.552 7.552 11.328 18.972
> ALPHA_BETA_GAMMA 90.0 90.0 90.0
> PERIODIC XYZ
> &END CELL
> &TOPOLOGY
> COORDINATE XYZ
> COORD_FILE_NAME ./tio2_2x2x2_ini.xyz
> CONNECTIVITY OFF
> &END TOPOLOGY
> &KIND O
> BASIS_SET TZVP-MOLOPT-GTH-q6
> POTENTIAL GTH-PBE-q6
> &END KIND
> &KIND Ti
> BASIS_SET DZVP-MOLOPT-SR-GTH-q12
> POTENTIAL GTH-PBE-q12
> &END KIND
> &END SUBSYS
> STRESS_TENSOR ANALYTICAL
> &END FORCE_EVAL
> &MOTION
> &CELL_OPT
> TYPE GEO_OPT
> OPTIMIZER CG
> MAX_ITER 1000
> KEEP_ANGLES T
> &CG
> &LINE_SEARCH
> TYPE 2PNT
> &END LINE_SEARCH
> &END CG
> &END CELL_OPT
> &GEO_OPT
> TYPE minimization
> OPTIMIZER BFGS
> MAX_ITER 1000
> &END GEO_OPT
> &PRINT
> &TRAJECTORY
> &EACH
> CELL_OPT 1
> &END EACH
> &END TRAJECTORY
> &STRESS
> &END STRESS
> &END PRINT
> &END MOTION
>
> the starting geometry was taken from litterature
> Ti 0.000000000 0.000000000 0.000000000
> Ti 1.888000000 1.888000000 4.743000000
> Ti 0.000000000 1.888000000 2.372000000
> Ti 1.888000000 0.000000000 7.114000000
> O 0.000000000 0.000000000 1.973000000
> O 1.888000000 1.888000000 6.716000000
> O 0.000000000 1.888000000 4.345000000
> O 1.888000000 0.000000000 9.088000000
> O 1.888000000 0.000000000 5.141000000
> O 0.000000000 1.888000000 0.398000000
> O 1.888000000 1.888000000 2.770000000
> O 0.000000000 0.000000000 7.513000000
> Ti 3.776000000 0.000000000 0.000000000
> Ti 5.664000000 1.888000000 4.743000000
> Ti 3.776000000 1.888000000 2.372000000
> Ti 5.664000000 0.000000000 7.114000000
> O 3.776000000 0.000000000 1.973000000
> O 5.664000000 1.888000000 6.716000000
> O 3.776000000 1.888000000 4.345000000
> O 5.664000000 0.000000000 9.088000000
> O 5.664000000 0.000000000 5.141000000
> O 3.776000000 1.888000000 0.398000000
> O 5.664000000 1.888000000 2.770000000
> O 3.776000000 0.000000000 7.513000000
> Ti 0.000000000 3.776000000 0.000000000
> Ti 1.888000000 5.664000000 4.743000000
> Ti 0.000000000 5.664000000 2.372000000
> Ti 1.888000000 3.776000000 7.114000000
> O 0.000000000 3.776000000 1.973000000
> O 1.888000000 5.664000000 6.716000000
> O 0.000000000 5.664000000 4.345000000
> O 1.888000000 3.776000000 9.088000000
> O 1.888000000 3.776000000 5.141000000
> O 0.000000000 5.664000000 0.398000000
> O 1.888000000 5.664000000 2.770000000
> O 0.000000000 3.776000000 7.513000000
> Ti 3.776000000 3.776000000 0.000000000
> Ti 5.664000000 5.664000000 4.743000000
> Ti 3.776000000 5.664000000 2.372000000
> Ti 5.664000000 3.776000000 7.114000000
> O 3.776000000 3.776000000 1.973000000
> O 5.664000000 5.664000000 6.716000000
> O 3.776000000 5.664000000 4.345000000
> O 5.664000000 3.776000000 9.088000000
> O 5.664000000 3.776000000 5.141000000
> O 3.776000000 5.664000000 0.398000000
> O 5.664000000 5.664000000 2.770000000
> O 3.776000000 3.776000000 7.513000000
> Ti 0.000000000 0.000000000 9.486000000
> Ti 1.888000000 1.888000000 14.229000000
> Ti 0.000000000 1.888000000 11.858000000
> Ti 1.888000000 0.000000000 16.601000000
> O 0.000000000 0.000000000 11.459000000
> O 1.888000000 1.888000000 16.202000000
> O 0.000000000 1.888000000 13.831000000
> O 1.888000000 0.000000000 18.574000000
> O 1.888000000 0.000000000 14.627000000
> O 0.000000000 1.888000000 9.884000000
> O 1.888000000 1.888000000 12.256000000
> O 0.000000000 0.000000000 16.999000000
> Ti 3.776000000 0.000000000 9.486000000
> Ti 5.664000000 1.888000000 14.229000000
> Ti 3.776000000 1.888000000 11.858000000
> Ti 5.664000000 0.000000000 16.601000000
> O 3.776000000 0.000000000 11.459000000
> O 5.664000000 1.888000000 16.202000000
> O 3.776000000 1.888000000 13.831000000
> O 5.664000000 0.000000000 18.574000000
> O 5.664000000 0.000000000 14.627000000
> O 3.776000000 1.888000000 9.884000000
> O 5.664000000 1.888000000 12.256000000
> O 3.776000000 0.000000000 16.999000000
> Ti 0.000000000 3.776000000 9.486000000
> Ti 1.888000000 5.664000000 14.229000000
> Ti 0.000000000 5.664000000 11.858000000
> Ti 1.888000000 3.776000000 16.601000000
> O 0.000000000 3.776000000 11.459000000
> O 1.888000000 5.664000000 16.202000000
> O 0.000000000 5.664000000 13.831000000
> O 1.888000000 3.776000000 18.574000000
> O 1.888000000 3.776000000 14.627000000
> O 0.000000000 5.664000000 9.884000000
> O 1.888000000 5.664000000 12.256000000
> O 0.000000000 3.776000000 16.999000000
> Ti 3.776000000 3.776000000 9.486000000
> Ti 5.664000000 5.664000000 14.229000000
> Ti 3.776000000 5.664000000 11.858000000
> Ti 5.664000000 3.776000000 16.601000000
> O 3.776000000 3.776000000 11.459000000
> O 5.664000000 5.664000000 16.202000000
> O 3.776000000 5.664000000 13.831000000
> O 5.664000000 3.776000000 18.574000000
> O 5.664000000 3.776000000 14.627000000
> O 3.776000000 5.664000000 9.884000000
> O 5.664000000 5.664000000 12.256000000
> O 3.776000000 3.776000000 16.999000000
>
> thanks in advace
> Alessandro
>
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