Experts,
As part of an optimization sequence using GAMESS the program runs a SCF optimization and exits without minimizes.
I see that there is a continuous looping in the total energy for 1-200 iterations of the SCF sequence.
$SYSTEM MEMDDI=400 MWORDS=125 $END
$CONTRL DFTTYP=B3LYP RUNTYP=OPTIMIZE ICHARG=-2 MULT=1 MAXIT=200 $END
$STATPT OPTTOL=0.0005 NSTEP=200 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
--------------------------
R-B3LYP SCF CALCULATION
-------------------------
NUCLEAR ENERGY = 3025.0989435550
MAXIT = 200 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F
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= 2128387 WORDS.
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
160 4 0 -2507.7335541060 1460.9418997041 98.727786281 2.543210670
161 5 0 -3767.3305524677 -1259.5969983617 98.727640174 6.416922407
162 6 0 -2614.0638072193 1153.2667452483 92.702292342 1.597796118
163 0 0 -3587.5691547522 -973.5053475328 85.737033646 6.261611431
164 1 0 -4939.8077351986 -1352.2385804464 41.337522406 1.358624512
165 2 0 -3782.4273190572 1157.3804161414 64.066361479 2.031788164
166 3 0 -3968.6754538101 -186.2481347529 89.485563071 2.129968131
167 4 0 -2507.7335541059 1460.9418997043 98.727786281 2.543210670
168 5 0 -3767.3305524676 -1259.5969983618 98.727640175 6.416922407
169 6 0 -2614.0638072193 1153.2667452484 92.702292341 1.597796118
170 0 0 -3587.5691547523 -973.5053475330 85.737033645 6.261611430
171 1 0 -4939.8077351986 -1352.2385804463 41.337522406 1.358624512
172 2 0 -3782.4273190573 1157.3804161413 64.066361479 2.031788164
173 3 0 -3968.6754538102 -186.2481347529 89.485563071 2.129968131
174 4 0 -2507.7335541060 1460.9418997043 98.727786282 2.543210670
175 5 0 -3767.3305524675 -1259.5969983616 98.727640176 6.416922407
176 6 0 -2614.0638072193 1153.2667452483 92.702292343 1.597796118
177 0 0 -3587.5691547521 -973.5053475328 85.737033647 6.261611431
178 1 0 -4939.8077351986 -1352.2385804465 41.337522406 1.358624512
179 2 0 -3782.4273190574 1157.3804161412 64.066361480 2.031788164
180 3 0 -3968.6754538100 -186.2481347527 89.485563071 2.129968131
181 4 0 -2507.7335541061 1460.9418997040 98.727786283 2.543210670
182 5 0 -3767.3305524675 -1259.5969983614 98.727640176 6.416922407
183 6 0 -2614.0638072193 1153.2667452482 92.702292341 1.597796118
184 0 0 -3587.5691547522 -973.5053475329 85.737033645 6.261611431
185 1 0 -4939.8077351985 -1352.2385804463 41.337522406 1.358624512
186 2 0 -3782.4273190573 1157.3804161412 64.066361479 2.031788164
187 3 0 -3968.6754538101 -186.2481347527 89.485563071 2.129968131
188 4 0 -2507.7335541060 1460.9418997040 98.727786281 2.543210670
189 5 0 -3767.3305524677 -1259.5969983617 98.727640174 6.416922407
190 6 0 -2614.0638072192 1153.2667452485 92.702292340 1.597796118
191 0 0 -3587.5691547523 -973.5053475331 85.737033644 6.261611430
192 1 0 -4939.8077351986 -1352.2385804463 41.337522407 1.358624512
193 2 0 -3782.4273190572 1157.3804161414 64.066361479 2.031788164
194 3 0 -3968.6754538102 -186.2481347530 89.485563071 2.129968131
195 4 0 -2507.7335541060 1460.9418997042 98.727786281 2.543210670
196 5 0 -3767.3305524676 -1259.5969983616 98.727640175 6.416922407
197 6 0 -2614.0638072193 1153.2667452483 92.702292338 1.597796118
198 0 0 -3587.5691547525 -973.5053475332 85.737033643 6.261611430
199 1 0 -4939.8077351987 -1352.2385804462 41.337522406 1.358624512
200 2 0 -3782.4273190571 1157.3804161416 64.066361480 2.031788164
Can someone suggest a way to resolve this?
Regards
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Received on Wed Jan 03 2024 - 13:30:02 PST
