Dear all:

Because of the SCF convergence problem, I need to use Lshift in
my calculations. The Lshift on ADF2.3 works very well for my problem.
But now when I change to ADF2000 (I guess the Lshift in ADF99 is the
same as that of ADF2000), I found there are more parameters for the option
of Lshift, and I could not get the SCF converge. My question is if some
of you know what is the diference between the Lshift in ADF2.3 and ADF2000
(or ADF99), and how I can use the Lshift in ADF2000 just the same as
that in ADF2.3?

Thank you very much in advance for your kind help!

Wenge Han
e-mail: wengehan_at_scripps.edu

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For your reference,
in the input for ADF2.3, I have:

SCF
  Lshift 0.3
  CONVERGE 1e-4
  MIXING 0.04
  ITERATIONS 250
  DIIS cyc=20
END

and the following is the logfile for the ADF2.3 single-point calculation:

<Jun24-00> <12:12:23> >>>> CYCLE
<Jun24-00> <12:51:55> 1
<Jun24-00> <14:08:33> 2 ErrMat 2.50780195 MaxEl -0.13932085
<Jun24-00> <15:27:27> 3 ErrMat 2.30261351 MaxEl -0.12970959
<Jun24-00> <16:50:07> 4 ErrMat 2.34128993 MaxEl -0.31206635
<Jun24-00> <18:13:44> 5 ErrMat 0.92111082 MaxEl 0.11025774
<Jun24-00> <19:28:41> 6 ErrMat 0.91382458 MaxEl -0.11649913
<Jun24-00> <20:36:51> 7 ErrMat 0.55153008 MaxEl 0.07678860
<Jun24-00> <21:46:15> 8 ErrMat 0.29964260 MaxEl -0.04565255
<Jun24-00> <22:55:28> 9 ErrMat 0.14219903 MaxEl 0.01736733
<Jun25-00> <00:02:37> 10 ErrMat 0.07458325 MaxEl 0.00970452
<Jun25-00> <01:02:25> 11 ErrMat 0.03231140 MaxEl 0.00523138
<Jun25-00> <02:09:30> 12 ErrMat 0.01272763 MaxEl 0.00273373
<Jun25-00> <03:17:54> 13 ErrMat 0.00679814 MaxEl 0.00156778
<Jun25-00> <04:22:40> 14 ErrMat 0.00535394 MaxEl 0.00091362
<Jun25-00> <05:26:06> 15 ErrMat 0.00439587 MaxEl 0.00070203
<Jun25-00> <06:25:49> 16 ErrMat 0.00305244 MaxEl 0.00073727
<Jun25-00> <07:29:12> 17 ErrMat 0.00259447 MaxEl 0.00092101
<Jun25-00> <08:41:07> 18 ErrMat 0.00233606 MaxEl 0.00084896
<Jun25-00> <09:49:47> 19 ErrMat 0.00348985 MaxEl 0.00096984
<Jun25-00> <11:00:39> 20 ErrMat 0.00419559 MaxEl 0.00101291
<Jun25-00> <12:17:06> 21 ErrMat 0.00384018 MaxEl 0.00093087
<Jun25-00> <13:27:50> 22 ErrMat 0.00206086 MaxEl 0.00037496
<Jun25-00> <14:21:51> 23 ErrMat 0.00181583 MaxEl 0.00054508
<Jun25-00> <15:22:01> 24 ErrMat 0.00387569 MaxEl 0.00081158
<Jun25-00> <16:23:04> 25 ErrMat 0.00419015 MaxEl 0.00083078
<Jun25-00> <17:23:15> 26 ErrMat 0.00440917 MaxEl 0.00084270
<Jun25-00> <18:20:11> 27 ErrMat 0.00438678 MaxEl 0.00082466
<Jun25-00> <19:22:24> 28 ErrMat 0.00325104 MaxEl 0.00068188
<Jun25-00> <20:26:00> 29 ErrMat 0.00129750 MaxEl 0.00036146
<Jun25-00> <11:00:39> 20 ErrMat 0.00419559 MaxEl 0.00101291
<Jun25-00> <12:17:06> 21 ErrMat 0.00384018 MaxEl 0.00093087
<Jun25-00> <13:27:50> 22 ErrMat 0.00206086 MaxEl 0.00037496
<Jun25-00> <14:21:51> 23 ErrMat 0.00181583 MaxEl 0.00054508
<Jun25-00> <15:22:01> 24 ErrMat 0.00387569 MaxEl 0.00081158
<Jun25-00> <16:23:04> 25 ErrMat 0.00419015 MaxEl 0.00083078
<Jun25-00> <17:23:15> 26 ErrMat 0.00440917 MaxEl 0.00084270
<Jun25-00> <18:20:11> 27 ErrMat 0.00438678 MaxEl 0.00082466
<Jun25-00> <19:22:24> 28 ErrMat 0.00325104 MaxEl 0.00068188
<Jun25-00> <20:26:00> 29 ErrMat 0.00129750 MaxEl 0.00036146
<Jun25-00> <21:22:55> 30 ErrMat 0.00119443 MaxEl 0.00036271
<Jun25-00> <22:20:44> 31 ErrMat 0.00198580 MaxEl 0.00045358
<Jun25-00> <23:20:28> 32 ErrMat 0.00246656 MaxEl 0.00049645
<Jun26-00> <00:22:48> 33 ErrMat 0.00200006 MaxEl 0.00041305
<Jun26-00> <01:20:12> 34 ErrMat 0.00151362 MaxEl 0.00036213
<Jun26-00> <02:16:11> 35 ErrMat 0.00134067 MaxEl 0.00033032
<Jun26-00> <03:09:06> 36 ErrMat 0.00188793 MaxEl -0.00034088
<Jun26-00> <04:03:57> 37 ErrMat 0.00145449 MaxEl 0.00032464
<Jun26-00> <05:45:34> 38 ErrMat 0.00078749 MaxEl 0.00020567
<Jun26-00> <07:19:51> 39 ErrMat 0.00067233 MaxEl 0.00019272
<Jun26-00> <08:53:21> 40 ErrMat 0.00103729 MaxEl 0.00023011
<Jun26-00> <10:28:05> 41 ErrMat 0.00103807 MaxEl 0.00022003
<Jun26-00> <12:05:23> 42 ErrMat 0.00130691 MaxEl 0.00022901
<Jun26-00> <13:19:21> 43 ErrMat 0.00153177 MaxEl 0.00024537
<Jun26-00> <13:35:48> SCF acceptably converged

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For the same job but with ADF2000:

I changed the input regarding to the Lshift:

SCF
  Lshift 0.3 err=0.0000001 cyc=1
  CONVERGE 1e-4
  MIXING 0.04
  ITERATIONS 250
  DIIS cyc=20
END

And the logfile of the ADF2000 output:
<Jun27-2000> <12:35:40> >>>> CYCLE
<Jun27-2000> <13:19:05> 1
<Jun27-2000> <14:29:52> 2 ErrMat 2.50797755 MaxEl -0.13937020
<Jun27-2000> <15:25:39> 3 ErrMat 2.30274022 MaxEl -0.12976119
<Jun27-2000> <16:23:51> 4 ErrMat 5.48013945 MaxEl -0.69824973
<Jun27-2000> <17:21:31> 5 ErrMat 1.40935323 MaxEl 0.25061936
<Jun27-2000> <18:22:26> 6 ErrMat 3.17706700 MaxEl -0.40500923
<Jun27-2000> <19:20:55> 7 ErrMat 2.30356470 MaxEl -0.34983864
<Jun27-2000> <20:21:31> 8 ErrMat 0.55872677 MaxEl -0.07737235
<Jun27-2000> <21:19:49> 9 ErrMat 0.52863504 MaxEl 0.06979813
<Jun27-2000> <22:14:49> 10 ErrMat 0.36296465 MaxEl 0.05234419
<Jun27-2000> <23:08:40> 11 ErrMat 0.26368998 MaxEl 0.03987879
<Jun28-2000> <00:00:29> 12 ErrMat 0.18777493 MaxEl 0.02471285
<Jun28-2000> <00:59:12> 13 ErrMat 0.83445262 MaxEl -0.11677978
<Jun28-2000> <01:51:31> 14 ErrMat 0.79453763 MaxEl -0.11448238
<Jun28-2000> <02:41:11> 15 ErrMat 0.79203592 MaxEl -0.11539250
<Jun28-2000> <03:26:49> 16 ErrMat 0.79621025 MaxEl -0.11604553
<Jun28-2000> <04:21:36> 17 ErrMat 0.86045511 MaxEl 0.11257106
<Jun28-2000> <05:11:55> 18 ErrMat 0.70652020 MaxEl -0.09570636
<Jun28-2000> <06:07:39> 19 ErrMat 0.34725855 MaxEl 0.05508314
<Jun28-2000> <07:02:17> 20 ErrMat 0.48190973 MaxEl -0.05486164
<Jun28-2000> <07:59:37> 21 ErrMat 0.81313215 MaxEl 0.11351465
<Jun28-2000> <08:48:29> 22 ErrMat 0.75059949 MaxEl 0.10652768
<Jun28-2000> <09:48:06> 23 ErrMat 0.21440988 MaxEl 0.03213090
<Jun28-2000> <10:38:08> 24 ErrMat 0.19609713 MaxEl 0.03133829
<Jun28-2000> <11:29:24> 25 ErrMat 0.15174726 MaxEl 0.02353103
<Jun28-2000> <12:20:24> 26 ErrMat 0.09171664 MaxEl 0.01379521
<Jun28-2000> <13:17:25> 27 ErrMat 0.83636057 MaxEl -0.12300365
<Jun28-2000> <14:14:15> 28 ErrMat 1.43391354 MaxEl -0.20953579
<Jun28-2000> <15:05:18> 29 ErrMat 1.44786018 MaxEl -0.21279813
<Jun28-2000> <16:00:37> 30 ErrMat 1.45185446 MaxEl -0.22355038
<Jun28-2000> <16:48:28> 31 ErrMat 1.45225182 MaxEl -0.22401039
<Jun28-2000> <17:39:39> 32 ErrMat 1.44424359 MaxEl -0.22160561
<Jun28-2000> <18:38:28> 33 ErrMat 2.89369047 MaxEl 0.45576047
<Jun28-2000> <19:36:00> 34 ErrMat 4.10123941 MaxEl 0.66732843
<Jun28-2000> <20:33:39> 35 ErrMat 1.22862137 MaxEl -0.14842098
<Jun28-2000> <21:30:04> 36 ErrMat 0.82061492 MaxEl 0.13990010
<Jun28-2000> <22:26:23> 37 ErrMat 0.50479689 MaxEl 0.07390590
<Jun28-2000> <23:22:21> 38 ErrMat 0.45798935 MaxEl 0.07528724
<Jun29-2000> <00:15:16> 39 ErrMat 0.35988584 MaxEl 0.06089424
<Jun29-2000> <01:07:38> 40 ErrMat 0.27655525 MaxEl 0.04343584
<Jun29-2000> <01:59:25> 41 ErrMat 0.21666236 MaxEl 0.03241231
<Jun29-2000> <02:58:23> 42 ErrMat 1.55977522 MaxEl -0.21798528
<Jun29-2000> <03:46:49> 43 ErrMat 1.56760738 MaxEl -0.22101014
<Jun29-2000> <04:37:40> 44 ErrMat 1.55098537 MaxEl -0.21866415
<Jun29-2000> <05:35:39> 45 ErrMat 2.37791408 MaxEl -0.36591750
<Jun29-2000> <06:26:55> 46 ErrMat 2.39475868 MaxEl -0.37057401
<Jun29-2000> <07:24:02> 47 ErrMat 1.52455216 MaxEl -0.24831535
<Jun29-2000> <08:21:31> 48 ErrMat 1.69267828 MaxEl -0.23114747
<Jun29-2000> <09:15:37> 49 ErrMat 1.56776536 MaxEl -0.22363689
<Jun29-2000> <10:15:38> 50 ErrMat 5.15421023 MaxEl 0.81702467
<Jun29-2000> <11:12:57> 51 ErrMat 1.59807329 MaxEl -0.23780104
<Jun29-2000> <12:09:36> 52 ErrMat 1.73360711 MaxEl 0.30764771
<Jun29-2000> <13:05:52> 53 ErrMat 1.32315267 MaxEl 0.22154574
........
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Received on 2000-06-29 23:35:40