[CP2K-user] [CP2K:18918] Re: Encount with problem ------ SCF not NOT converged

Dragoon longdragoonae at gmail.com
Tue Jun 13 03:10:34 UTC 2023
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I think the alpha for mixing (and default value of beta) are generally too 
large. I don't have any experience with RELAX_MULTIPLICITY keyword but I 
think you don't need it, as the the spin are not fixed anyway with the 
smearing. (I think RELAX_MULTIPLICITY is meant for OT and you can search 
this keyword in this group to find out more information). Also I think it's 
generally better to use a more restricted convergence criteria, e.g., 
EPS_DEFAULT=1e-12, EPS_SCF=1e-7, EPS_PGF_ORB=1e-7, even though I used 1e-6 
for my own case. Also I would recommend to use OT + FULL_KINETIC + 
ENERGY_GAP=0.002 with fixed non-ferromagnetic coupling multiplicity, which 
again seems to work for my own case (transition metal cluster within 
protein).


在2023年6月1日星期四 UTC-4 20:56:52<Y Han> 写道：

> Here is the copied input setting:
> &GLOBAL
>   PROJECT Fe2O3Bulk
>   PRINT_LEVEL LOW
>   RUN_TYPE GEO_OPT
>   PREFERRED_DIAG_LIBRARY SL  #
> &END GLOBAL
>
> &FORCE_EVAL
>   METHOD Quickstep
>   &SUBSYS
>     &CELL
>       CELL_FILE_FORMAT CIF
>       CELL_FILE_NAME Fe2O3.cif
>       PERIODIC XYZ #Direction of applied PBC (geometry aspect)
>     &END CELL
>     &TOPOLOGY
>       COORD_FILE_FORMAT CIF
>       COORD_FILE_NAME Fe2O3.cif
>     &END TOPOLOGY
>     &KIND Fe
>       ELEMENT Fe
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q16
>       &DFT_PLUS_U
>         L 2
>         U_MINUS_J 0.1223
>       &END DFT_PLUS_U
> &END KIND
>     &KIND O    
>       ELEMENT O 
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>   &END SUBSYS
>
>   &DFT
>     BASIS_SET_FILE_NAME  BASIS_MOLOPT
>     POTENTIAL_FILE_NAME  POTENTIAL
> #   WFN_RESTART_FILE_NAME CuO-111-Vo-RESTART.wfn
>     CHARGE    0 #Net charge
> #    MULTIPLICITY    1 #Spin multiplicity
>     RELAX_MULTIPLICITY 0.001
>     UKS TRUE
>     PLUS_U_METHOD MULLIKEN
> #    &KPOINTS
> #      SCHEME GAMMA
> #    &END KPOINTS
>     &QS
>       EPS_DEFAULT 1.0E-10 #Set all EPS_xxx to values such that the energy 
> will be correct up to this value
>     &END QS
>     &POISSON
>       PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
>       PSOLVER PERIODIC #The way to solve Poisson equation
>     &END POISSON
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>       &VDW_POTENTIAL
>         POTENTIAL_TYPE PAIR_POTENTIAL
>         &PAIR_POTENTIAL
>   PARAMETER_FILE_NAME dftd3.dat
>           TYPE DFTD3(BJ)
>           REFERENCE_FUNCTIONAL PBE
>           #CALCULATE_C9_TERM T #Calculate C9-related three-body term, more 
> accurate for large system
>         &END PAIR_POTENTIAL
>       &END VDW_POTENTIAL
>     &END XC
>     &MGRID
>   COMMENSURATE TRUE
>       CUTOFF 400
>       REL_CUTOFF 55
>     &END MGRID
>     &SCF
>       MAX_SCF 100
>       EPS_SCF 1.0E-05 #Convergence threshold of density matrix of inner SCF
> #     SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file 
> as initial guess
>       &DIAGONALIZATION
>         ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is 
> faster for large systems
>       &END DIAGONALIZATION
>       &MIXING #How to mix old and new density matrices
>         METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
>         ALPHA 0.4 #Default. Mixing 40% of new density matrix with the old 
> one
>         NBROYDEN 4 #Default is 4. Number of previous steps stored for the 
> actual mixing scheme
>       &END MIXING
>       &SMEAR
>         METHOD FERMI_DIRAC
>         ELECTRONIC_TEMPERATURE 300 #Electronic temperature of Fermi-Dirac 
> smearing in K
>       &END SMEAR
>       ADDED_MOS  50 50 #Number of virtual MOs to solve
>       &PRINT
>         &RESTART #Note: Use "&RESTART OFF" can prevent generating wfn file
>           BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0 
> means never
>         &END RESTART
>       &END PRINT
>     &END SCF
> &PRINT  
>   &PLUS_U MEDIUM
>     FILENAME PLUS_U
>   &END PLUS_U
> &END PRINT
>   &END DFT
> &END FORCE_EVAL
>
> &MOTION
>   &GEO_OPT
>     TYPE MINIMIZATION #Search for minimum
>     KEEP_SPACE_GROUP F #If T, then space group will be detected and 
> preserved
>     OPTIMIZER CG #Can also be CG (more robust for difficult cases) or LBFGS
>      &CG
>       MAX_STEEP_STEPS  0
>       RESTART_LIMIT 9.0E-01
>      &END CG
> #    &BFGS
> #     TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom
> #     RESTART_HESSIAN T #If read initial Hessian, uncomment this line and 
> specify the file in the next line
> #     RESTART_FILE_NAME to_be_specified
> #    &END BFGS
>     MAX_ITER 1000  #Maximum number of geometry optimization
>     #The following thresholds of geometry convergence are the default ones
>     MAX_DR 1E-3 #Maximum geometry change
>     RMS_DR 1E-3 #RMS geometry change
>     MAX_FORCE 2E-3 #Maximum force
>     RMS_FORCE 2E-3 #RMS force
>   &END GEO_OPT
> #  &CONSTRAINT
> #    &FIXED_ATOMS
> #      COMPONENTS_TO_FIX XYZ
> #      LIST 1 2 4 5 7 8 9 10 11 13 14 16 17 19 20 22 23 25  26  28  29  31 
>  32  33  34  35  36  37  38  39  40  41  43  44  46  47  49  50  52  53  55 
>  56  58  59  61  62  64  65  67  68  70  71  73  74  76  77  78  79  80  81 
>  82  83  84  85  86  87  88  89  90  91  92  93  95  96  98  99 101 102 104 
> 105 106 107 108 110 111 112 113 114 115 116 117 118 119 120 122 123 125 126 
> 128 129 131 132 133 134 135 136 137 138 139 140 141 143 144 146 147 149 150 
> 152 153 155 156 158 159 161 162 164 165 166 
> #    &END FIXED_ATOMS
> #  &END CONSTRAINT
>   &PRINT
>     &TRAJECTORY
>       FORMAT xyz
>     &END TRAJECTORY
>     &RESTART
>       BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means 
> never
>     &END RESTART
>   &END PRINT
> &END MOTION
>
> 在2023年6月2日星期五 UTC+10 10:53:56<Y Han> 写道：
>
>> Dear all,
>>
>> Good morning, I'm a beginer with CP2K, and I'm writting to ask a question 
>> and seeking your kind assistance.
>>
>> I tried to run a GEO_OPT for Fe2O3 bulk with DZVP-MOLOPT-SR-GTH basis set 
>> and PBE potential. The DFT+U was applied by the method mulliken.
>>
>> However, The SCF calculation has been non-convergent (as figure below), 
>> and the energy has been oscillating. Attached are my input file, CIF file, 
>> and the output structure file.
>> [image: 1685667052327.png]
>>
>> Could you please point out any issues in these files or settings, thank 
>> you very much for your time and kind assistance.
>>
>> Best regards,
>> Yun Han
>>
>

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