#Generated by Multiwfn
&GLOBAL
PROJECT test
PRINT_LEVEL LOW
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 7.13358000 0.00000000 0.00000000
B 0.00000000 7.13358000 0.00000000
C 0.00000000 0.00000000 7.13358000
&END CELL
&COORD
C 0.00000000 0.00000000 0.00000000
C 0.89169753 0.89169753 0.89169753
C 0.00000000 1.78339506 1.78339506
C 2.67509260 0.89169753 2.67509260
C 1.78339506 0.00000000 1.78339506
C 0.89169753 2.67509260 2.67509260
C 1.78339506 1.78339506 0.00000000
C 2.67509260 2.67509260 0.89169753
C 3.56679013 0.00000000 0.00000000
C 4.45848766 0.89169753 0.89169753
C 3.56679013 1.78339506 1.78339506
C 6.24188272 0.89169753 2.67509260
C 5.35018519 0.00000000 1.78339506
C 4.45848766 2.67509260 2.67509260
C 5.35018519 1.78339506 0.00000000
C 6.24188272 2.67509260 0.89169753
C 0.00000000 3.56679013 0.00000000
C 0.89169753 4.45848766 0.89169753
C 0.00000000 5.35018519 1.78339506
C 2.67509260 4.45848766 2.67509260
C 1.78339506 3.56679013 1.78339506
C 0.89169753 6.24188272 2.67509260
C 1.78339506 5.35018519 0.00000000
C 2.67509260 6.24188272 0.89169753
C 3.56679013 3.56679013 0.00000000
C 4.45848766 4.45848766 0.89169753
C 3.56679013 5.35018519 1.78339506
C 6.24188272 4.45848766 2.67509260
C 5.35018519 3.56679013 1.78339506
C 4.45848766 6.24188272 2.67509260
C 5.35018519 5.35018519 0.00000000
C 6.24188272 6.24188272 0.89169753
C 0.00000000 0.00000000 3.56679013
C 0.89169753 0.89169753 4.45848766
C 0.00000000 1.78339506 5.35018519
C 2.67509260 0.89169753 6.24188272
C 1.78339506 0.00000000 5.35018519
C 0.89169753 2.67509260 6.24188272
C 1.78339506 1.78339506 3.56679013
C 2.67509260 2.67509260 4.45848766
C 3.56679013 0.00000000 3.56679013
C 4.45848766 0.89169753 4.45848766
C 3.56679013 1.78339506 5.35018519
C 6.24188272 0.89169753 6.24188272
C 5.35018519 0.00000000 5.35018519
C 4.45848766 2.67509260 6.24188272
C 5.35018519 1.78339506 3.56679013
C 6.24188272 2.67509260 4.45848766
C 0.00000000 3.56679013 3.56679013
C 0.89169753 4.45848766 4.45848766
C 0.00000000 5.35018519 5.35018519
C 2.67509260 4.45848766 6.24188272
C 1.78339506 3.56679013 5.35018519
C 0.89169753 6.24188272 6.24188272
C 1.78339506 5.35018519 3.56679013
C 2.67509260 6.24188272 4.45848766
C 3.56679013 3.56679013 3.56679013
C 4.45848766 4.45848766 4.45848766
C 3.56679013 5.35018519 5.35018519
C 6.24188272 4.45848766 6.24188272
C 5.35018519 3.56679013 5.35018519
C 4.45848766 6.24188272 6.24188272
C 5.35018519 5.35018519 3.56679013
C 6.24188272 6.24188272 4.45848766
&END COORD
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME to_be_specified
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&QS
EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
&END QS
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&MGRID
CUTOFF 350 #Use 500 for high accuracy calculation
REL_CUTOFF 50 #Use 60 for high accuracy calculation
&END MGRID
&SCF
MAX_SCF 128
EPS_SCF 1E-5 #Target accuracy for SCF convergence
# SCF_GUESS RESTART #Uncomment this can restart from WFN_RESTART_FILE_NAME file
&DIAGONALIZATION
ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.4 #Default. Mixing 40% of new density matrix with the old one
NBROYDEN 5 #Default is 4. Number of previous steps stored for the actual mixing scheme
&END MIXING
&END SCF
&END DFT
&END FORCE_EVAL
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