部分输入文件如下：
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&SCF
MAX_SCF 200
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
&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 8 #Default is 4. Number of previous steps stored for the actual mixing scheme
&END MIXING ADDED_MOS 100 100 #Number of virtual MOs to solve for alpha and beta spins
&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
报错如下：
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*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
Integrated absolute spin density : 5.2260420845
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 8.750000 8.891584