[CP2K:6596] The structure was disordered in geometry optimization

[Jingyun Ye]

Thanks very much Ling. I figure out the problem. It is not the symmetry 
problem. My system is indeed non-orthogonal. The problem is make a mistake 
on parameters when I display it in software. 

Thanks again.

On Monday, June 8, 2015 at 6:47:11 PM UTC-4, S Ling wrote:
>
> Hi
>
> Please remove "SYMMETRY MONOCLINIC" from &CELL subsection and run the 
> calculation again and see how it looks like. The MONOCLINIC symmetry in 
> CP2K assumes the beta lattice angle is non-orthogonal. In your case, you 
> have the alpha lattice angle being non-orthogonal, which could be 
> overwritten by the "SYMMETRY MONOCLINIC" setting.
>
> SL
>
>
> On 8 June 2015 at 22:24, Jingyun Ye <jing... at gmail.com <javascript:>> 
> wrote:
>
>> Dear CP2K user,
>>
>>
>> I am trying to do a geometry  optimization for a MOF structure. I 
>> optimize the MOF structure using VASP first. The structure look good. But 
>> when I use CP2K to do a geometry optimization based on the vasp optimized 
>> structure, the BDC linker which has a benzene ring was compressed a little 
>> bit. I measure the two angles in the benzene ring are close to 112 degree. 
>> All the angles in benzene should be 120 degree.  Actually, the same code 
>> works very well with another MOF. Does any one give me some suggestion to 
>> solve the problem? 
>>
>> The following are input script. 
>>
>> &GLOBAL
>>   PROJECT  xxxx
>>   RUN_TYPE GEO_OPT
>>   PRINT_LEVEL LOW
>> &END GLOBAL
>>
>> &FORCE_EVAL
>>   METHOD QS
>>   &SUBSYS
>>     &CELL
>>       A  27.8326  0.0000  -1.06844
>>       B  0.00000  13.3687  0.00000
>>       C  0.00000  0.00000  7.75655
>>      SYMMETRY MONOCLINIC
>>     &END CELL
>>      &TOPOLOGY
>>       COORD_FILE_NAME ./MIL-140.xyz
>>       COORD_FILE_FORMAT XYZ
>>       CONNECTIVITY OFF
>>     &END TOPOLOGY
>>     &KIND C
>>       ....................
>>     &END KIND
>>   &END SUBSYS
>>   &DFT
>>     BASIS_SET_FILE_NAME ~/input/cp2k/cp2k-2.4.0/tests/QS/BASIS_MOLOPT
>>     POTENTIAL_FILE_NAME ~/input/cp2k/cp2k-2.4.0/tests/QS/GTH_POTENTIALS
>>     &QS
>>       EPS_DEFAULT 1.0E-14
>>     &END QS
>>     &MGRID
>>       CUTOFF 360
>>       NGRIDS 4
>>       REL_CUTOFF 60
>>     &END MGRID
>>     &SCF
>>       SCF_GUESS RESTART
>>       EPS_SCF 1.0E-07
>>       MAX_SCF 1000
>>       &OT TRUE
>>        PRECONDITIONER FULL_ALL
>>        MINIMIZER CG
>>        ENERGY_GAP 0.001
>>      &END OT
>>       &PRINT
>>         &RESTART OFF
>>         &END RESTART
>>       &END PRINT
>>     &END SCF
>>     &XC
>>       &XC_FUNCTIONAL PBE
>>       &END XC_FUNCTIONAL
>>          &VDW_POTENTIAL
>>            DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>              &PAIR_POTENTIAL
>>               TYPE DFTD3
>>               REFERENCE_FUNCTIONAL PBE
>>               PARAMETER_FILE_NAME 
>> ~/input/cp2k/cp2k-2.4.0/tests/QS/dftd3.dat
>>               R_CUTOFF 10.0
>>              &END PAIR_POTENTIAL
>>           &END VDW_POTENTIAL
>>     &END XC
>>   &END DFT
>> &END FORCE_EVAL
>> &MOTION
>>   &GEO_OPT
>>     TYPE MINIMIZATION
>>     MAX_DR    1.0E-04
>>     MAX_FORCE 1.0E-05
>>     RMS_DR    1.0E-05
>>     RMS_FORCE 1.0E-05
>>     MAX_ITER 2000
>>     OPTIMIZER BFGS
>>    &END GEO_OPT
>> &END MOTION
>>
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