[CP2K-user] [CP2K:17507] Re: Carbon Nitride cell optimization not converging
shreya singh
shrsingh183 at gmail.com
Wed Aug 17 16:43:24 UTC 2022
Dear Marcella and Xavier,
Thanks for you suggestions. I have tried Xavier's suggestion exactly as as
shown above with BFGS. Unfortunately, I observed the same issue (large
energy fluctuations, large forces and pressure and non-convergence of SCF
at each optimization step). I have attached the detailed input and output
files.
AIso, as per Marcella's suggestion I am trying some settings that allow
the convergence of the single point calculation for the initial structure.
The following settings works for SCF convergence *but initial forces are
still very high*. I am trying optimization with these settings.
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
CHARGE 0
MULTIPLICITY 1
&MGRID
CUTOFF 600
REL_CUTOFF 60
NGRIDS 5
&END MGRID
&KPOINTS
SCHEME MONKHORST-PACK 2 2 4
!SYMMETRY .TRUE.
&END KPOINTS
&QS
METHOD GPW
EPS_DEFAULT 1.0E-10
&END QS
&POISSON
PERIODIC XYZ
&END
&SCF
EPS_SCF 5.0E-8
SCF_GUESS RESTART
MAX_SCF 20
&OUTER_SCF
EPS_SCF 5.0E-8
MAX_SCF 20
&END
&MIXING
METHOD BROYDEN_MIXING
&END MIXING
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD2
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 15.0
&END
&END VDW_POTENTIAL
&END XC
&END DFT
and following basis set/ pseudopotentials.
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-NLCC-PBE-q4
&END KIND
&KIND N
ELEMENT N
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-NLCC-PBE-q5
&END KIND
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-NLCC-PBE-q1
&END KIND
Any suggestions with this regard will be highly appreciated.
Thanks
Shreya
Email: shrsingh183 at gmail.com
On Tuesday, August 16, 2022 at 11:03:04 PM UTC+5:30 jazz... at gmail.com wrote:
> Hi,
>
> The main issue is the mixing algorithm. Change to Broyden.
> Then you could consider the MOLOPT basis sets.
> Also, "c" parameter is a bit small, I would recommend using k-points, al
> least "1 1 2" grid mesh.
> NGRIDS 12 is less efficient than NGRIDS 5
> Grimme D2 or D3, see the resulting lattice parameters and volume. What's
> best for your goal?
>
> What works here:
> ...
> &DFT
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> POTENTIAL_FILE_NAME POTENTIAL
> CHARGE 0
> MULTIPLICITY 1
> &MGRID
> CUTOFF 600
> !REL_CUTOFF 60
> NGRIDS 5
> &END MGRID
> &KPOINTS
> SCHEME MONKHORST-PACK 1 1 2
> !SYMMETRY .TRUE.
> &END KPOINTS
> &QS
> METHOD GPW
> EPS_DEFAULT 1.0E-10
> &END QS
> &POISSON
> PERIODIC XYZ
> &END
> &SCF
> EPS_SCF 1.0E-8
> SCF_GUESS ATOMIC
> MAX_SCF 250
> &MIXING
> METHOD BROYDEN_MIXING
> &END MIXING
> &END SCF
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &VDW_POTENTIAL
> POTENTIAL_TYPE PAIR_POTENTIAL
> &PAIR_POTENTIAL
> TYPE DFTD2
> !PARAMETER_FILE_NAME dftd3.dat
> REFERENCE_FUNCTIONAL PBE
> R_CUTOFF [angstrom] 15.0
> !&PRINT_DFTD
> !&END
> &END
> &END VDW_POTENTIAL
> &END XC
> &END DFT
> ...
> &KIND C
> BASIS_SET DZVP-MOLOPT-GTH
> POTENTIAL GTH-NLCC-PBE-q4
> &END KIND
> &KIND H
> BASIS_SET DZVP-MOLOPT-GTH
> POTENTIAL GTH-NLCC-PBE-q1
> &END KIND
> &KIND N
> BASIS_SET DZVP-MOLOPT-GTH
> POTENTIAL GTH-NLCC-PBE-q5
> &END KIND
> ...
>
> Best,
> Xavier
>
> On Tuesday, August 16, 2022 at 11:39:35 AM UTC-5 shrsi... at gmail.com wrote:
>
>> Dear all,
>> I am trying to optimize the crystal structure of carbon nitride (Unit
>> cell contains 144 atoms: C48H24N72). I have tried various suggestions
>> for Basis sets (SZV, DZVP, TZVP), optimization method (CG BFGS, L-BFGS) but
>> cell-optimization is not converging. Energy is highly fluctuating,
>> ultimately forces on a set of atoms become very high and pressure deviation
>> huge. The initial structure is already optimized in FHI-AIMS, and taken
>> from a reference (
>> https://pubs.acs.org/doi/full/10.1021/acs.chemmater.7b00965).
>> Particularly, I noticed very high forces on Nitrogen atoms that are
>> involved in Hydrogen-bonding (see attached image of before and after
>> structure)
>> I have attached one of the CP2K input file, initial geometry and output
>> file for your reference.
>> Thanks in advance.
>> Shreya
>> Email: shrsi... at gmail.com
>>
>>
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