DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
MEMORY REQUIRED FOR RHF ITERS= 303447 WORDS.
DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -56.0010149252 -56.0010149252 0.201191300 0.471902026
2 1 0 -56.1766838888 -0.1756689637 0.086685749 0.045577797
3 2 0 -56.1887253471 -0.0120414583 0.023893084 0.015751971
4 3 0 -56.1902678935 -0.0015425464 0.016210481 0.009238234
5 4 0 -56.1904867841 -0.0002188906 0.003782533 0.002451094
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
* * * INITIATING DIIS PROCEDURE * * *
6 5 0 NaN NaN 0.000000000 NaN
7 6 0 NaN NaN 0.000000000 NaN
这个问题我已经连续在网上查了很多天，帮助文档也看了不少了，但是一直到找不到解决办法。
烦请各位老师指点迷津~~