[CP2K-user] [CP2K:21140] Re: Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption
Rishikanta Mayengbam
rishikantamayengbam at gmail.com
Thu Feb 13 06:14:06 UTC 2025
Thanks Tyler.
My system is a perovskite slab over which an organic molecule is placed,
both are semiconductors.
Now, I use diagonalization and removed smearing. The main issue was with
the POISSON_PSOLVER, which was set to MT. With ANALYTIC, it converges
quite smoothly and fast (in 4 hours, 128 cores).
The optimized structure quite resembles the one obtained from VASP package.
I would like to know: Is dipole corrections very essential for subsequent
MD simulations for the optimized structure?
On Wednesday, February 12, 2025 at 12:53:30 AM UTC+8 Tyler Sterling wrote:
> It seems like your structure is metallic since you are using smearing and
> added mos. In which case, you shouldn't be using OT or other minimization
> methods. Only use diagonalization. Also, if the structure is blowing up,
> make sure it is charge neutral.
>
> On Tuesday, February 11, 2025 at 12:19:25 AM UTC-7 Rishikanta Mayengbam
> wrote:
>
>> Hi users,
>>
>> After the geometry optimization with OT method, the surface layers of the
>> perovskite slab become so weird, some atoms of the molecule break and move
>> far upwards.
>>
>> So, I tried with the standard diagonalization. But after several steps, I
>> stopped the geometry optimization in the mid-way because the structure
>> changed in the similar fashion as above.
>> I have no idea what is going wrong here.
>>
>> Can someone suggest something?
>>
>>
>> On Thursday, February 6, 2025 at 4:34:05 PM UTC+8 Rishikanta Mayengbam
>> wrote:
>>
>>> Dear Prof. Marcella,
>>>
>>> Thank you for your suggestion! I tried applying smearing to the
>>> occupation numbers and reducing the alpha parameter in the density mixing,
>>> and it worked wonderfully. The convergence has improved significantly, and
>>> the calculations are now much more stable.
>>> The OT method resulted in a weird optimized structure.
>>>
>>>
>>>
>>> On Sat, Feb 1, 2025 at 2:41 PM Rishikanta Mayengbam <
>>> rishikant... at gmail.com> wrote:
>>>
>>>> Thanks for the response.
>>>>
>>>> It was not able to converge even within 4000 steps. So, I tried many
>>>> things, loosening the convergence criteria, changing cut-off and relative
>>>> cut offs, etc. I haven't tried with the smearing, but have tried reducing
>>>> the mixing alpha parameter.
>>>> Finally, I used CG Minimiser as follows and it's converging. Is this
>>>> approach correct?
>>>>
>>>> &GLOBAL
>>>> PRINT_LEVEL MEDIUM
>>>> PROJECT_NAME CsPb_Br3_TmPyPB_OPT
>>>> RUN_TYPE GEO_OPT
>>>> EXTENDED_FFT_LENGTHS T
>>>> &END GLOBAL
>>>>
>>>> &FORCE_EVAL
>>>> METHOD QS
>>>> &DFT
>>>> UKS .FALSE.
>>>> BASIS_SET_FILE_NAME BASIS_MOLOPT
>>>> POTENTIAL_FILE_NAME POTENTIAL
>>>> &MGRID
>>>> NGRIDS 4
>>>> CUTOFF 500
>>>> REL_CUTOFF 50
>>>> &END MGRID
>>>> &QS
>>>> METHOD GPW
>>>> EPS_DEFAULT 1.000E-12
>>>> &END QS
>>>> &POISSON
>>>> PERIODIC XZ
>>>> PSOLVER MT
>>>> &END POISSON
>>>> &SCF
>>>> EPS_SCF 1.0E-6
>>>> SCF_GUESS RESTART
>>>> MAX_SCF 5000
>>>> &OT
>>>> MINIMIZER CG
>>>> PRECONDITIONER FULL_SINGLE_INVERSE
>>>> &END OT
>>>> &OUTER_SCF
>>>> MAX_SCF 500
>>>> EPS_SCF 1.0E-5
>>>> &END OUTER_SCF
>>>> &END SCF
>>>> &XC
>>>> &XC_FUNCTIONAL
>>>> &PBE
>>>> &END PBE
>>>> &END XC_FUNCTIONAL
>>>> &VDW_POTENTIAL
>>>> POTENTIAL_TYPE PAIR_POTENTIAL
>>>> &PAIR_POTENTIAL
>>>> PARAMETER_FILE_NAME dftd3.dat
>>>> TYPE DFTD3
>>>> REFERENCE_FUNCTIONAL PBE
>>>> R_CUTOFF [angstrom] 16
>>>> &END
>>>> &END VDW_POTENTIAL
>>>> &END XC
>>>> &PRINT
>>>> &MULLIKEN OFF
>>>> &END
>>>> &HIRSHFELD OFF
>>>> &END
>>>> &END PRINT
>>>> &END DFT
>>>> &SUBSYS
>>>> &CELL
>>>> A 24.8975601196000014 0.0000000000000000
>>>> 0.0000000000000000
>>>> B 0.0000000000000000 55.6124382018999981
>>>> 0.0000000000000000
>>>> C 0.0000000000000000 0.0000000000000000
>>>> 24.9615383147999985
>>>> PERIODIC XZ
>>>> &END CELL
>>>> &TOPOLOGY
>>>> COORD_FILE_NAME CsBr-TmPyPB.xyz
>>>> COORD_FILE_FORMAT XYZ
>>>> &END
>>>> &KIND Cs
>>>> BASIS_SET DZVP-MOLOPT-SR-GTH
>>>> POTENTIAL GTH-PBE-q9
>>>> &END KIND
>>>> &KIND Pb
>>>> BASIS_SET DZVP-MOLOPT-SR-GTH
>>>> POTENTIAL GTH-PBE-q4
>>>> &END KIND
>>>> &KIND Br
>>>> BASIS_SET DZVP-MOLOPT-SR-GTH
>>>> POTENTIAL GTH-PBE-q7
>>>> &END KIND
>>>> &KIND C
>>>> BASIS_SET DZVP-MOLOPT-GTH
>>>> POTENTIAL GTH-PBE-q4
>>>> &END KIND
>>>> &KIND N
>>>> BASIS_SET DZVP-MOLOPT-GTH
>>>> POTENTIAL GTH-PBE-q5
>>>> &END KIND
>>>> &KIND H
>>>> BASIS_SET DZVP-MOLOPT-GTH
>>>> POTENTIAL GTH-PBE-q1
>>>> &END KIND
>>>> &END SUBSYS
>>>> &END FORCE_EVAL
>>>>
>>>> &MOTION
>>>> &GEO_OPT
>>>> OPTIMIZER LBFGS
>>>> MAX_ITER 1000
>>>> MAX_DR [bohr] 0.002
>>>> MAX_FORCE [hartree*bohr^-1] 3.000E-4
>>>> RMS_DR [bohr] 0.002
>>>> RMS_FORCE [hartree*bohr^-1] 3.000E-4
>>>> &END GEO_OPT
>>>>
>>>> &CONSTRAINT
>>>> &FIXED_ATOMS
>>>> LIST 1 2 3 4 5 6 ...........
>>>> &END FIXED_ATOMS
>>>> &END CONSTRAINT
>>>>
>>>> &PRINT
>>>> &TRAJECTORY
>>>> &EACH
>>>> GEO_OPT 5
>>>> &END EACH
>>>> FORMAT XYZ
>>>> &END TRAJECTORY
>>>> &VELOCITIES OFF
>>>> &END VELOCITIES
>>>> &FORCES ON
>>>> &END FORCES
>>>> &RESTART
>>>> BACKUP_COPIES 1
>>>> &EACH
>>>> GEO_OPT 10
>>>> &END EACH
>>>> &END RESTART
>>>> &END PRINT
>>>> &END MOTION
>>>>
>>>> On Friday, January 31, 2025 at 8:31:44 PM UTC+8 Marcella Iannuzzi wrote:
>>>>
>>>>> Hi ...
>>>>>
>>>>> How bad is the convergence? You might need smearing of the occupation
>>>>> number and a smaller alpha parameter in the density mixing.
>>>>> Regards
>>>>> marcella
>>>>>
>>>>> On Thursday, January 30, 2025 at 5:24:09 PM UTC+1
>>>>> rishikant... at gmail.com wrote:
>>>>>
>>>>>> *Dear CP2K Users,*
>>>>>>
>>>>>> I am running a *geometry optimization for a molecule adsorption
>>>>>> system with vacuum along the y-axis*, but I am struggling to achieve *electronic
>>>>>> SCF convergence even after 1000 iterations*. I would appreciate any
>>>>>> suggestions on improving the convergence.
>>>>>>
>>>>>> Below is my input script:
>>>>>> &GLOBAL
>>>>>> PRINT_LEVEL MEDIUM
>>>>>> PROJECT_NAME mol_absorp_OPT
>>>>>> RUN_TYPE GEO_OPT
>>>>>> EXTENDED_FFT_LENGTHS T
>>>>>> &END GLOBAL
>>>>>>
>>>>>> &FORCE_EVAL
>>>>>> METHOD QS
>>>>>> &DFT
>>>>>> UKS .FALSE.
>>>>>> BASIS_SET_FILE_NAME BASIS_MOLOPT
>>>>>> POTENTIAL_FILE_NAME POTENTIAL
>>>>>> &MGRID
>>>>>> NGRIDS 4
>>>>>> CUTOFF 600
>>>>>> REL_CUTOFF 60
>>>>>> &END MGRID
>>>>>> &QS
>>>>>> METHOD GPW
>>>>>> EPS_DEFAULT 1.000E-12
>>>>>> &END QS
>>>>>> &POISSON
>>>>>> PERIODIC XZ
>>>>>> PSOLVER MT
>>>>>> &END POISSON
>>>>>> &SCF
>>>>>> &DIAGONALIZATION ON
>>>>>> &END DIAGONALIZATION
>>>>>> &MIXING
>>>>>> ALPHA 0.5
>>>>>> METHOD PULAY_MIXING
>>>>>> NBROYDEN 8
>>>>>> &END MIXING
>>>>>> EPS_SCF 1.0E-5
>>>>>> SCF_GUESS ATOMIC
>>>>>> MAX_SCF 5000
>>>>>> ADDED_MOS 100
>>>>>> &END SCF
>>>>>> &XC
>>>>>> &XC_FUNCTIONAL
>>>>>> &PBE
>>>>>> &END PBE
>>>>>> &END XC_FUNCTIONAL
>>>>>> &VDW_POTENTIAL
>>>>>> POTENTIAL_TYPE PAIR_POTENTIAL
>>>>>> &PAIR_POTENTIAL
>>>>>> PARAMETER_FILE_NAME dftd3.dat
>>>>>> TYPE DFTD3
>>>>>> REFERENCE_FUNCTIONAL PBE
>>>>>> R_CUTOFF [angstrom] 16
>>>>>> &END
>>>>>> &END VDW_POTENTIAL
>>>>>> &END XC
>>>>>> &PRINT
>>>>>> &MULLIKEN OFF
>>>>>> &END
>>>>>> &HIRSHFELD OFF
>>>>>> &END
>>>>>> &END PRINT
>>>>>> &END DFT
>>>>>> &SUBSYS
>>>>>> &CELL
>>>>>> A 24.8975601196000014 0.0000000000000000
>>>>>> 0.0000000000000000
>>>>>> B 0.0000000000000000 55.6124382018999981
>>>>>> 0.0000000000000000
>>>>>> C 0.0000000000000000 0.0000000000000000
>>>>>> 24.9615383147999985
>>>>>> PERIODIC XZ
>>>>>> &END CELL
>>>>>> &TOPOLOGY
>>>>>> COORD_FILE_NAME ABC.xyz
>>>>>> COORD_FILE_FORMAT XYZ
>>>>>> &END
>>>>>> &KIND Cs
>>>>>> BASIS_SET DZVP-MOLOPT-SR-GTH
>>>>>> POTENTIAL GTH-PBE-q9
>>>>>> &END KIND
>>>>>> &KIND Pb
>>>>>> BASIS_SET DZVP-MOLOPT-SR-GTH
>>>>>> POTENTIAL GTH-PBE-q4
>>>>>> &END KIND
>>>>>> &KIND Br
>>>>>> BASIS_SET DZVP-MOLOPT-SR-GTH
>>>>>> POTENTIAL GTH-PBE-q7
>>>>>> &END KIND
>>>>>> &KIND C
>>>>>> BASIS_SET DZVP-MOLOPT-GTH
>>>>>> POTENTIAL GTH-PBE-q4
>>>>>> &END KIND
>>>>>> &KIND N
>>>>>> BASIS_SET DZVP-MOLOPT-GTH
>>>>>> POTENTIAL GTH-PBE-q5
>>>>>> &END KIND
>>>>>> &KIND H
>>>>>> BASIS_SET DZVP-MOLOPT-GTH
>>>>>> POTENTIAL GTH-PBE-q1
>>>>>> &END KIND
>>>>>> &END SUBSYS
>>>>>> &END FORCE_EVAL
>>>>>>
>>>>>> &MOTION
>>>>>> &GEO_OPT
>>>>>> OPTIMIZER BFGS
>>>>>> MAX_ITER 500
>>>>>> MAX_DR [bohr] 0.01
>>>>>> MAX_FORCE [hartree*bohr^-1] 0.01
>>>>>> RMS_DR [bohr] 0.01
>>>>>> RMS_FORCE [hartree*bohr^-1] 0.01
>>>>>> &END GEO_OPT
>>>>>>
>>>>>> &CONSTRAINT
>>>>>> &FIXED_ATOMS
>>>>>> LIST 1 2 3 4 5 6 10 11 12 13 14 15 .........................
>>>>>> &END FIXED_ATOMS
>>>>>> &END CONSTRAINT
>>>>>>
>>>>>> &PRINT
>>>>>> &TRAJECTORY
>>>>>> &EACH
>>>>>> GEO_OPT 5
>>>>>> &END EACH
>>>>>> FORMAT XYZ
>>>>>> &END TRAJECTORY
>>>>>> &VELOCITIES OFF
>>>>>> &END VELOCITIES
>>>>>> &FORCES ON
>>>>>> &END FORCES
>>>>>> &RESTART
>>>>>> BACKUP_COPIES 1
>>>>>> &EACH
>>>>>> GEO_OPT 10
>>>>>> &END EACH
>>>>>> &END RESTART
>>>>>> &END PRINT
>>>>>> &END MOTION
>>>>>
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