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Re^2: SCF convergence problem

Amir Nasser Shamkhali
amir_n_shamkhali@yahoo.com


Dear Alex
Thanks alot for your attention. The input file is in attachment.


On Fri Apr 8 '11 5:45pm, Alex Granovsky wrote
---------------------------------------------
>Dear Amir,

>Sorry for delayed reply. It would be helpful if you could provide
>the complete input file.

>Kind regards,
>Alex Granovsky
>
>
>On Fri Apr 1 '11 0:13am, Amir Nasser Shamkhali wrote
>----------------------------------------------------
>>Dear All
>>I have faced with SCF convergence problem in optimizing the structure of a Ni/porphyrine complex with 2S+1=3 spin multiplicity. I have tested both direct and indirect SCF methhods. Also I turned off DIIS. Also I increased NCONV up to 1.0d-4. but the convergence problem is also exists. what can I do for this problem?
>>For instance one of my input key words is as follows:
>> $CONTRL scftyp=UHF runtyp=optimize icharg=0 mult=3
>> coord=zmt NZVAR=402 dfttyp=B3LYP MAXIT=200 UNITS=ANGS
>> INTTYP=HONDO ICUT=11 ITOL=30 $END
>> $SYSTEM mklnp=1 TIMLIM=1000000 memory=80000000 $END
>> $SMP call64=.T. $END
>> $SCF NCONV=1.0d-4 $END
>> $P2P P2P=.T. DLB=.T. $END
>> $GUESS  GUESS=HUCKEL   $END
>> $statpt nstep=200 $end
>> $ZMAT  DLC=1 Auto=1 $end
>> $BASIS  GBASIS=TZV POLAR=HONDO7 $END

>>and SCF convergence process is as follows:
>>  50 49 -4316.860999921    -0.000225665   0.247597614   0.001516180
>>  51 50 -4316.861288063    -0.000288142   0.076888453   0.001536826
>>  52 51 -4316.861389392    -0.000101330   0.053651919   0.001208500
>>  53 52 -4316.861469545    -0.000080153   0.025440560   0.001151470
>>  54 53 -4316.861534644    -0.000065098   0.025386221   0.001063706
>>  55 54 -4316.861592589    -0.000057945   0.022537247   0.000968359
>>  56 55 -4316.861655972    -0.000063384   0.022683066   0.000955862
>>  57 56 -4316.861737846    -0.000081874   0.014502594   0.000995380
>>  58 57 -4316.861812441    -0.000074595   0.013643058   0.000988070
>>  59 58 -4316.861863480    -0.000051038   0.031552896   0.000868958
>>  60 59 -4316.861928282    -0.000064802   0.023880156   0.000864777
>>  61 60 -4316.861993358    -0.000065076   0.035418840   0.000829083
>>  62 61 -4316.862052735    -0.000059378   0.032900382   0.000783693
>>  63 62 -4316.862108337    -0.000055601   0.038404399   0.000728576
>>  64 63 -4316.862161939    -0.000053602   0.039253201   0.000641957
>>  65 64 -4316.862216628    -0.000054689   0.029978126   0.000597181
>>  66 65 -4316.862256236    -0.000039608   0.020667162   0.000550504
>>  67 66 -4316.862281713    -0.000025477   0.003802312   0.000565396
>>  68 67 -4316.862284918    -0.000003205   0.001843289   0.000543529
>>  69 68 -4316.862288693    -0.000003775   0.005387394   0.000533318
>>  70 69 -4316.862282125     0.000006568   0.009316942   0.000533129
>>  71 70 -4316.862291143    -0.000009019   0.007073836   0.000533786
>>  72 71 -4316.862298088    -0.000006944   0.003243777   0.000541303
>>  73 72 -4316.862293796     0.000004292   0.003941701   0.000535531
>>  74 73 -4316.862299658    -0.000005863   0.014738244   0.000540932
>>  75 74 -4316.862317198    -0.000017539   0.015355625   0.000561552
>>  76 75 -4316.862337280    -0.000020082   0.047853474   0.000585756
>>  77 76 -4316.862394875    -0.000057595   0.016643126   0.000646455
>>  78 77 -4316.862411646    -0.000016770   0.010335728   0.000657867
>>  79 78 -4316.862424546    -0.000012901   0.007878166   0.000660358
>>  80 79 -4316.862434688    -0.000010142   0.001787025   0.000658510
>>  81 80 -4316.862436575    -0.000001887   0.008521757   0.000651520
>>  82 81 -4316.862428333     0.000008242   0.009803423   0.000635271
>>  83 82 -4316.862421071     0.000007261   0.011404751   0.000622942
>>  84 83 -4316.862404021     0.000017050   0.001999503   0.000608114
>>  85 84 -4316.862405738    -0.000001716   0.022852141   0.000611670
>>  86 85 -4316.862436339    -0.000030601   0.011193479   0.000645193
>>  87 86 -4316.862450849    -0.000014510   0.003578465   0.000655295
>>  88 87 -4316.862453551    -0.000002702   0.011860619   0.000655365
>>  89 88 -4316.862467020    -0.000013469   0.017933693   0.000665845
>>  90 89 -4316.862481987    -0.000014967   0.017107278   0.000685527
>>  91 90 -4316.862502926    -0.000020939   0.019416480   0.000704466
>>  92 91 -4316.862526070    -0.000023143   0.015258835   0.000723587
>>  93 92 -4316.862542042    -0.000015973   0.018842318   0.000731945
>>  94 93 -4316.862562506    -0.000020464   0.004588904   0.000741978
>>  95 94 -4316.862566236    -0.000003731   0.013711016   0.000737640
>>  96 95 -4316.862577922    -0.000011686   0.012456449   0.000746854
>>  97 96 -4316.862591298    -0.000013376   0.006117730   0.000748551
>>  98 97 -4316.862585037     0.000006261   0.040218251   0.000734621
>>  99 98 -4316.862542237     0.000042800   0.011914100   0.000687059
>> 100 99 -4316.862558991    -0.000016755   0.005047509   0.000707990
>> 101100 -4316.862566795    -0.000007804   0.006557615   0.000719425
>> 102101 -4316.862575994    -0.000009199   0.027326846   0.000728936
>> 103102 -4316.862606384    -0.000030390   0.008661677   0.000763032
>> 104103 -4316.862615897    -0.000009513   0.037932411   0.000763151
>> 105104 -4316.862660687    -0.000044790   0.013386063   0.000792182
>> 106105 -4316.862669425    -0.000008739   0.003908952   0.000795415
>> 107106 -4316.862671085    -0.000001660   0.022434459   0.000787527
>> 108107 -4316.862652137     0.000018948   0.008003303   0.000763578
>> 109108 -4316.862641287     0.000010851   0.016959783   0.000764470
>> 110109 -4316.862625792     0.000015495   0.004570601   0.000744092
>> 111110 -4316.862622370     0.000003422   0.006948449   0.000744739
>> 112111 -4316.862631951    -0.000009580   0.002949441   0.000757854
>> 113112 -4316.862634729    -0.000002779   0.020013162   0.000761125
>> 114113 -4316.862654711    -0.000019981   0.013031861   0.000784426
>> 115114 -4316.862670333    -0.000015622   0.026707054   0.000792431
>> 116115 -4316.862696747    -0.000026414   0.012589336   0.000808354
>> 117116 -4316.862709332    -0.000012585   0.004211298   0.000817425
>> 118117 -4316.862716797    -0.000007465   0.015895112   0.000812192
>> 119118 -4316.862732986    -0.000016189   0.026125255   0.000822288
>> 120119 -4316.862758763    -0.000025777   0.026937865   0.000837497
>> 121120 -4316.862785104    -0.000026341   0.019912413   0.000850195
>> 122121 -4316.862805851    -0.000020747   0.022420157   0.000843128
>> 123122 -4316.862821209    -0.000015359   0.012584107   0.000864360
>> 124123 -4316.862836838    -0.000015629   0.011193133   0.000854583
>> 125124 -4316.862848894    -0.000012055   0.125867704   0.000849829
>> 126125 -4316.862704491     0.000144402   0.095051333   0.000712636
>> 127126 -4316.862834139    -0.000129648   0.029667060   0.000848907
>> 128127 -4316.862794393     0.000039747   0.046680591   0.000811939
>> 129128 -4316.862849217    -0.000054824   0.020828600   0.000853716
>> 130129 -4316.862867206    -0.000017989   0.007424217   0.000856680
>> 131130 -4316.862873153    -0.000005948   0.027934192   0.000852475
>> 132131 -4316.862904217    -0.000031064   0.015734282   0.000860697
>> 133132 -4316.862918306    -0.000014089   0.011008655   0.000861789
>> 134133 -4316.862928425    -0.000010119   0.019394752   0.000856954
>> 135134 -4316.862949027    -0.000020601   0.004874951   0.000862353
>> 136135 -4316.862950587    -0.000001561   0.014098545   0.000859939
>> 137136 -4316.862936947     0.000013640   0.043482439   0.000843075
>> 138137 -4316.862887757     0.000049190   0.014081914   0.000826823
>> 139138 -4316.862877868     0.000009890   0.061900082   0.000833113
>> 140139 -4316.862945015    -0.000067147   0.004625310   0.000886397
>> 141140 -4316.862947594    -0.000002579   0.022764778   0.000866102
>> 142141 -4316.862972558    -0.000024964   0.025611995   0.000869437
>> 143142 -4316.862998656    -0.000026098   0.022375187   0.000870662
>> 144143 -4316.863021733    -0.000023077   0.079138869   0.000869061
>> 145144 -4316.863103613    -0.000081880   0.055434551   0.000887510
>> 146145 -4316.863157742    -0.000054129   0.133312087   0.000873587
>> 147146 -4316.863284037    -0.000126296   0.023246888   0.000834702
>> 148147 -4316.863291344    -0.000007306   0.011240987   0.000875657
>> 149148 -4316.863293359    -0.000002015   0.039321637   0.000848560
>> 150149 -4316.863332966    -0.000039607   0.088395195   0.000828688
>> 151150 -4316.863406862    -0.000073896   0.158538926   0.000762507
>> 152151 -4316.863533384    -0.000126523   0.056261976   0.000759636
>> 153152 -4316.863575656    -0.000042272   0.039440157   0.000677122
>> 154153 -4316.863601245    -0.000025589   0.029258597   0.000627133
>> 155154 -4316.863589662     0.000011583   0.010890990   0.000577516
>> 156155 -4316.863605542    -0.000015880   0.010852781   0.000560903
>> 157156 -4316.863621204    -0.000015662   0.015090678   0.000531780
>> 158157 -4316.863649128    -0.000027924   0.021059916   0.000498206
>> 159158 -4316.863675309    -0.000026180   0.030461834   0.000452932
>> 160159 -4316.863702731    -0.000027423   0.022276418   0.000421172
>> 161160 -4316.863722929    -0.000020198   0.012422733   0.000375167
>> 162161 -4316.863742689    -0.000019759   0.006363180   0.000312710
>> 163162 -4316.863750528    -0.000007840   0.013720365   0.000264734
>> 164163 -4316.863759794    -0.000009266   0.008997790   0.000208855
>> 165164 -4316.863764596    -0.000004801   0.016025409   0.000177234
>> 166165 -4316.863767946    -0.000003350   0.006359171   0.000145141
>> 167166 -4316.863769685    -0.000001740   0.004745411   0.000121175
>> 168167 -4316.863770662    -0.000000977   0.002496630   0.000103105
>> 169168 -4316.863771347    -0.000000685   0.002150932   0.000090882
>> 170169 -4316.863771947    -0.000000600   0.004930645   0.000074007
>> 171170 -4316.863772678    -0.000000732   0.001559921   0.000063684
>> 172171 -4316.863773041    -0.000000363   0.001447079   0.000053342
>> 173172 -4316.863773356    -0.000000315   0.001704623   0.000047564
>> 174173 -4316.863773630    -0.000000273   0.001780212   0.000040335
>> 175174 -4316.863773833    -0.000000203   0.001298430   0.000034774
>> 176175 -4316.863773934    -0.000000102   0.001038214   0.000029758
>> 177176 -4316.863773996    -0.000000062   0.000882736   0.000027319
>> 178177 -4316.863774030    -0.000000034   0.000556568   0.000024937
>> 179178 -4316.863774055    -0.000000024   0.000287707   0.000021739
>> 180179 -4316.863774075    -0.000000020   0.000199532   0.000019722
>> 181180 -4316.863774101    -0.000000027   0.000499352   0.000017360
>> 182181 -4316.863774134    -0.000000032   0.000142045   0.000015301
>> 183182 -4316.863774148    -0.000000014   0.000271742   0.000013888
>> 184183 -4316.863774175    -0.000000027   0.000268868   0.000012647
>> 185184 -4316.863774192    -0.000000017   0.000153447   0.000011439
>> 186185 -4316.863774201    -0.000000009   0.000189077   0.000010322
>> 187186 -4316.863774214    -0.000000013   0.000202868   0.000009512
>> 188187 -4316.863774227    -0.000000013   0.000313286   0.000008567
>> 189188 -4316.863774235    -0.000000009   0.000354915   0.000006846
>> 190189 -4316.863774244    -0.000000009   0.000601605   0.000006374
>> 191190 -4316.863774251    -0.000000007   0.000189400   0.000006019
>> 192191 -4316.863774255    -0.000000003   0.000288890   0.000006138
>> 193192 -4316.863774257    -0.000000003   0.000306622   0.000005888
>> 194193 -4316.863774261    -0.000000003   0.000346666   0.000006520
>> 195194 -4316.863774264    -0.000000003   0.000160192   0.000006387
>> 196195 -4316.863774266    -0.000000002   0.000048530   0.000005957
>> 197196 -4316.863774267    -0.000000001   0.000044159   0.000005477
>> 198197 -4316.863774268    -0.000000001   0.000041244   0.000005020
>> 199198 -4316.863774269    -0.000000001   0.000122836   0.000004730
>> 200199 -4316.863774270    -0.000000002   0.000049278   0.000004730

>> SCF IS UNCONVERGED, TOO MANY ITERATIONS
>>

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