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[<tomblister@hotmail.com>]

Dear PMA,
   Thank you very much for the reply. Checking out my output file (below), I
think my case may belong to the second situation you mentioned. Here is the
particular portion of my output file,

iter   2DEtotal(Ha)        deltaE(Ha) residm    vres2
-ETOT  1   3015693.9480676      3.013E+06 5.635E+01 7.647E+11
 ETOT  2   65691727.712921      6.268E+07 8.563E+02 1.634E+13
 ETOT  3   4752.7678488296     -6.569E+07 5.934E+02 9.634E+07
 ETOT  4   494215.21280246      4.895E+05 5.707E+00 1.221E+11
 ETOT  5   838.45529623334     -4.934E+05 4.156E+00 2.108E+08
 ETOT  6   556.70520713144     -2.818E+02 6.205E-03 1.401E+08
 ETOT  7   12.488794179597     -5.442E+02 2.917E-02 4.225E+05
 ETOT  8   1973.7618023782      1.961E+03 5.645E-02 4.860E+08
 ETOT  9   44753.393401149      4.278E+04 5.316E-01 1.113E+10
 ETOT 10   2478.1588891189     -4.228E+04 5.731E-01 6.078E+08
 ETOT 11   23653.681621091      2.118E+04 3.341E-01 5.889E+09
 ETOT 12   2.9297183054491     -2.365E+04 1.878E-01 2.741E+04
 ETOT 13   40.332079519203      3.740E+01 8.495E-04 9.939E+06
 ETOT 14   98.538672637553      5.821E+01 3.579E-03 2.375E+07
 ETOT 15   1.8669981217222     -9.667E+01 1.518E-03 3.978E+03
 ETOT 16   6.5193684501833      4.652E+00 8.454E-05 1.256E+06
 ETOT 17   1.6689254096154     -4.850E+00 4.789E-04 1.002E+02
 ETOT 18   1.6688498975509     -7.551E-05 5.479E-07 4.235E+01
 ETOT 19   1.6685117438219     -3.382E-04 3.406E-07 6.501E+00
 ETOT 20   1.6684630060763     -4.874E-05 5.299E-07 2.402E+01
 ETOT 21   1.6684422995818     -2.071E-05 1.531E-09 1.871E+01
 ETOT 22   1.6683813508912     -6.095E-05 1.193E-08 5.248E-01
 ETOT 23   1.6683815301622      1.793E-07 4.103E-10 6.641E-01
 ETOT 24   1.6683813492937     -1.809E-07 4.499E-10 5.119E-01
 ETOT 25   1.6684143643020      3.302E-05 6.464E-09 1.120E+01
 ETOT 26   1.6683813479576     -3.302E-05 6.568E-09 5.219E-01
 ETOT 27   1.6683813496174      1.660E-09 1.554E-11 5.288E-01
 ETOT 28   1.6683973232393      1.597E-05 8.796E-12 6.355E+00
 ETOT 29   1.6683973231384     -1.010E-10 3.952E-16 6.355E+00
 ETOT 30   1.6683831297737     -1.419E-05 1.064E-12 2.910E+00
 ETOT 31   1.6684488147789      6.569E-05 2.036E-11 2.061E+01
 ETOT 32   1.6683767894056     -7.203E-05 4.067E-11 3.476E-01
 ETOT 33   1.6683809437145      4.154E-06 2.067E-12 2.170E+00
 ETOT 34   1.6683802788675     -6.648E-07 5.392E-13 2.220E+00
 ETOT 35   1.6684767135562      9.643E-05 3.326E-11 2.760E+01
 ETOT 36   1.6683793748289     -9.734E-05 2.364E-11 2.102E+00
 ETOT 37   1.6688109277188      4.316E-04 1.865E-10 1.086E+02
 ETOT 38   1.6683786952881     -4.322E-04 1.712E-10 1.995E+00
 ETOT 39   1.6688189602887      4.403E-04 1.904E-10 1.104E+02
 ETOT 40   1.6683782209234     -4.407E-04 1.806E-10 1.915E+00
 ETOT 41   1.6688098917066      4.317E-04 1.869E-10 1.080E+02
 ETOT 42   1.6683778941078     -4.320E-04 1.803E-10 1.859E+00
 ETOT 43   1.6688041018588      4.262E-04 1.847E-10 1.066E+02
 ETOT 44   1.6683776690179     -4.264E-04 1.803E-10 1.820E+00
 ETOT 45   1.6688008788778      4.232E-04 1.836E-10 1.057E+02
 ETOT 46   1.6683775134898     -4.234E-04 1.806E-10 1.792E+00
 ETOT 47   1.6687990550445      4.215E-04 1.831E-10 1.052E+02
 ETOT 48   1.6683774054954     -4.216E-04 1.809E-10 1.773E+00
 ETOT 49   1.6687979847102      4.206E-04 1.828E-10 1.050E+02
 ETOT 50   1.6683773306718     -4.207E-04 1.813E-10 1.760E+00
 ETOT 51   1.6687973320691      4.200E-04 1.826E-10 1.048E+02
 ETOT 52   1.6683772783695     -4.201E-04 1.816E-10 1.750E+00
 ETOT 53   1.6687969211939      4.196E-04 1.825E-10 1.047E+02
 ETOT 54   1.6683772419465     -4.197E-04 1.818E-10 1.744E+00
 ETOT 55   1.6687966558129      4.194E-04 1.825E-10 1.046E+02
 ETOT 56   1.6683772165597     -4.194E-04 1.820E-10 1.739E+00
 ETOT 57   1.6687964805606      4.193E-04 1.824E-10 1.045E+02

  My point is that, at the line of ETOT 29, the WF (residm) seems  converged,
but since vres2 is still way above the convergent thresold, iteration is kept
running. In this case, I figured maybe I should use preconditioning iprcel=49,
change iscf to 7  and use an higher npulayit value, say 15, perhaps. Am I 
right
about this?

Thanks again, my best regards!
sincerely,
tom
7.16.2008