Masoud Nahali
masoudnahali@gmail.com
Thanks for your kind attentions.
>What do you get if you take the $VEC group from your latest job as an initial guess?
I had exactly used the $VEC group of my latest job here and got the oscillating SCF iterations as you saw.
>If you attach your _complete_ input then someone might be able to help.
$CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE DFTTYP=B3LYP ECP=read MAXIT=350 MULT=5
ICHARG=0 COORD=unique d5=.t. NZVAR=366 $END
$SYSTEM TIMLIM=600000 MWORDS=200 $END
$SCF DIRSCF=.TRUE. NCONV=4 DAMP=.t. SHIFT=.t. DIIS=.f. $END
$STATPT OPTTOL=0.0001 NSTEP=150 $END
$zmat dlc=.true. auto=.true. $end
! to activate P2P inteface and DLB:
$P2P P2P=.T. DLB=.T. $END
! to speed up Huckel guess:
$GUESS guess=HUCKEL $END
$smp call64=.t. mkl64=8 load=0 ssg32=0 msu32=0 mkllvl=3 $end
$BASIS gbasis=LANL2DZ extfil=.t. $END
Unfortunately now I have not any access to my computer at our university to attach the exact input file; though the xyz of my structure is very similar to the below structure :
C 6.0 -0.488600504 0.459907393 -2.055702927
C 6.0 0.774900527 -0.137159241 -1.709885568
C 6.0 1.969295756 0.598922979 -1.569445434
NI 28.0 -0.479239738 2.073977399 -2.852232501
C 6.0 2.002366261 2.012919860 -1.597993269
C 6.0 0.837302438 2.812959097 -1.851184651
C 6.0 0.727616132 -1.534281863 -1.516933054
C 6.0 -1.732447268 -0.121856695 -1.756100173
C 6.0 -1.807304648 2.818997480 -1.842865284
C 6.0 0.759340971 4.193012622 -1.679445945
C 6.0 3.190936002 2.746646472 -1.398510580
C 6.0 -0.486516862 -2.252544337 -1.488501571
C 6.0 -1.743661587 -1.530139566 -1.550553444
C 6.0 -2.966157317 2.050316276 -1.681833083
C 6.0 -0.497324492 4.922519570 -1.658614562
C 6.0 -1.731648644 4.214712842 -1.698571144
C 6.0 -2.974067811 0.618377505 -1.668477653
C 6.0 3.220648066 4.158607806 -1.366173604
C 6.0 1.982888176 4.902387955 -1.471809067
C 6.0 -0.514367969 -3.646796102 -1.339427324
C 6.0 -2.969146297 -2.225438664 -1.418521539
C 6.0 -4.191118797 -0.081177183 -1.506586249
C 6.0 -4.218033986 2.786459902 -1.529566235
C 6.0 -2.989686566 4.935078579 -1.563283020
C 6.0 -0.487248819 6.328885315 -1.524630908
C 6.0 1.981762799 6.310258708 -1.365293864
C 6.0 4.421561990 4.870395150 -1.205002134
C 6.0 -5.443858844 0.652907813 -1.422619317
C 6.0 -5.415107284 2.058167192 -1.432953050
C 6.0 -4.183551253 4.192872142 -1.492133506
C 6.0 -4.207328104 -1.500740758 -1.417117042
C 6.0 -1.744294049 7.058308784 -1.484510230
C 6.0 -2.953480291 6.338312739 -1.495994782
C 6.0 0.740456668 7.036651682 -1.412377398
C 6.0 -2.978192408 -3.639926722 -1.281195228
C 6.0 -5.432684917 -2.204932308 -1.293003324
C 6.0 -6.645769488 -0.063378168 -1.325346734
C 6.0 -1.711236275 8.460024502 -1.410534706
C 6.0 0.750378651 8.450191290 -1.314691759
C 6.0 3.206970261 7.015016285 -1.212415413
C 6.0 4.453773964 6.277697227 -1.141915845
C 6.0 -1.723640404 -4.367164665 -1.252352104
C 6.0 -5.442095533 -3.615771328 -1.189497686
C 6.0 -4.202643501 -4.339370619 -1.180053538
C 6.0 -6.682888756 -1.470086711 -1.267625488
C 6.0 -0.503958376 9.180446569 -1.335956196
C 6.0 1.974812227 9.153254836 -1.192235356
C 6.0 3.213675574 8.427408900 -1.138009142
C 6.0 5.655069587 6.990794317 -1.007995029
C 6.0 4.442451033 9.136244552 -1.010853339
C 6.0 5.685295441 8.397165018 -0.945284616
C 6.0 4.454545243 10.550606622 -0.947105861
C 6.0 1.986984100 10.573252168 -1.119078410
C 6.0 3.209661460 11.279918633 -1.005464784
C 6.0 -0.472929600 10.580380834 -1.265245157
C 6.0 0.734282674 11.297821666 -1.165419919
C 6.0 -7.884497655 -2.181893188 -1.171986416
C 6.0 -6.672792631 -4.325716899 -1.089159611
C 6.0 -7.917404173 -3.588817222 -1.088517419
C 6.0 -1.751386059 -5.762062504 -1.132886716
C 6.0 -4.215028242 -5.760360408 -1.067995396
C 6.0 -2.960701985 -6.481498211 -1.047570926
C 6.0 -6.685316260 -5.736286618 -0.989893473
C 6.0 -5.438645294 -6.464215059 -0.978045474
C 6.0 6.888853076 9.110020434 -0.817244033
C 6.0 6.918255541 10.509454667 -0.754926100
C 6.0 5.684354547 11.253213387 -0.822543810
C 6.0 -2.988155697 -7.879598410 -0.940943128
C 6.0 -7.918241866 -6.439676548 -0.899214434
C 6.0 -9.122663397 -4.299340298 -0.998248295
C 6.0 -9.154237281 -5.698589229 -0.907052612
C 6.0 -5.445769898 -7.883086804 -0.874039969
C 6.0 -4.191888348 -8.594057227 -0.857894081
C 6.0 5.713894624 12.685108651 -0.767447314
C 6.0 4.444676294 13.428852941 -0.834963198
C 6.0 3.215546211 12.699212448 -0.944459195
C 6.0 1.963815910 13.413819178 -1.003628632
C 6.0 0.762688770 12.700138553 -1.106111941
C 6.0 8.146509030 11.217169892 -0.624171108
C 6.0 4.389107519 14.820690818 -0.810283244
C 6.0 3.165940872 15.517935227 -0.868183941
C 6.0 1.975868050 14.836374816 -0.958260227
C 6.0 -7.947824482 -7.868266035 -0.801162006
C 6.0 -10.385754903 -6.404361378 -0.819730857
C 6.0 -9.187129906 -8.501149863 -0.720313854
C 6.0 -10.394334962 -7.776339077 -0.729800914
C 6.0 -4.203019118 -10.012576562 -0.754664655
C 6.0 -6.676370321 -8.610660554 -0.787466764
C 6.0 -5.394687740 -10.693651488 -0.672896106
C 6.0 -6.620114870 -10.000035263 -0.689101694
C 6.0 8.153194682 12.590517427 -0.567273340
C 6.0 6.948047327 13.317829345 -0.633662458
H 1.0 5.302445995 15.400732826 -0.742926019
H 1.0 3.174948243 16.604385139 -0.846091009
H 1.0 -9.243268658 -9.580984620 -0.646777228
H 1.0 -11.335084411 -8.315975820 -0.664040553
H 1.0 -5.401441926 -11.777363711 -0.594117304
H 1.0 -7.533639683 -10.579050944 -0.619873504
H 1.0 9.091014659 13.130964246 -0.469814666
H 1.0 7.006306232 14.398575049 -0.571302376
H 1.0 2.894459468 0.059022463 -1.392510309
H 1.0 1.658472943 -2.072646854 -1.353787851
H 1.0 4.123056419 2.203496027 -1.257810535
H 1.0 0.424565669 -4.192827057 -1.289858593
H 1.0 5.356968491 4.320796173 -1.127961283
H 1.0 -6.353441430 2.602868140 -1.359415339
H 1.0 -5.121934825 4.731212615 -1.382777158
H 1.0 -3.891802796 6.885230972 -1.437799790
H 1.0 -7.581958516 0.488154745 -1.282267470
H 1.0 -2.651645266 9.006342639 -1.397076305
H 1.0 6.593112949 6.442990920 -0.953213017
H 1.0 -1.411396942 11.130055870 -1.283984015
H 1.0 -8.823631537 -1.633763838 -1.157131425
H 1.0 -0.813409244 -6.311458863 -1.108761966
H 1.0 7.825121797 8.558746708 -0.767165658
H 1.0 -2.049009900 -8.427481461 -0.924158542
H 1.0 -10.060929167 -3.749464054 -0.998266167
H 1.0 -0.176337652 13.247911753 -1.143124653
H 1.0 9.072019172 10.649740997 -0.569065633
H 1.0 1.028883573 15.367940597 -1.006021159
H 1.0 -11.313389379 -5.838130160 -0.826041658
H 1.0 -3.254513394 -10.542892693 -0.741028965
O 8.0 -0.18876 1.03984 -0.85087
O 8.0 0.43096 2.06682 -0.81537
On Thu Mar 31 '11 5:24pm, Pedro Silva wrote
-------------------------------------------
>On Thu Mar 31 '11 3:50am, Masoud Nahali wrote
>---------------------------------------------
>>Dear Richard and Firefly Users
>>I decreased the NCONV value to 4 and turned on DAMP and SHIFT (DIIS was off) but the SCF convergence status seems unfavorable !
>>Attached please find the SCF iterations.
>>
>What do you get if you take the $VEC group from your latest job as an initial guess?
>pedro
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