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"SCF IS UNCONVERGED, TERMINATED NORMALLY"

pejer
fajriah@gmail.com


Dear Firefly user,
I was trying to perform ROHF calculation with diffuse function and INTTYP=pople, here is the short version of the input.

SCFTYP=ROHF, INTTYP=POPLE, GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.T.

the output file was written something like this:
                                                                                                          NONZERO    BLOCKS
ITER EX   TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      VIR. SHIFT       DAMPING        INTEGRALS   SKIPPED
         * * *   INITIATING DIIS PROCEDURE   * * *
  1  0 -2115.850844955 -2115.850844955**************   0.339340691     0.000000000     1.000000000             -1        -1
  2  1 -2091.073013941    24.777831014**************   0.106404978    12.935170593     1.000000000             -1        -1
...
 30 29 -2095.277689998     0.954522423**************   0.142217349    11.252264981     1.000000000             -1        -1

SCF IS UNCONVERGED, TOO MANY ITERATIONS

......

FINAL ENERGY IS        0.0000000000 AFTER  30 ITERATIONS


         --------------------
         SPIN SZ   =    0.000
         S-SQUARED =    0.000
         --------------------

         ------------
         EIGENVECTORS
         ------------

                     1          2          3          4          5
                 -15.5064   -15.6178   -15.5769   -15.6042   -15.3644
                    A          A          A          A          A  

......

   19417527 WORDS OF    DYNAMIC MEMORY USED
   32308798 BYTES OF    HEAP MEMORY    USED,      125655 BYTES REMAIN IN USE
EXECUTION OF FIREFLY TERMINATED NORMALLY 11:08:42  3-JUN-2014

but, it claimed by the last line that the calculation was performed normally.
I want to know why it was "terminated normally" with unconverged scf?


Best regards,


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