Hi all
I've rather (possibly) trivial question which I took much longer to ask
,in hope (or fear?) that it's not worth asking...
I'm reproducing below a typical ADF output of a geometry step..gradients
about individual atomic coordinates and then convergence tests:-
One can see in convergence tests that 'gradient max' has reached
0.00000735 hartree/angs but there are plenty of individual atomic
coordinates (also shown)
which have a gradient component much greater than this 'gradient max'.Is
'gradient max' something different from maximum component of overall
gradients of all atoms?Thanks....Masroor
 -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Energy gradients wrt nuclear displacements
      2 ==========================================
      3
      4 Atom Cartesian (a.u./angstrom)
      5 X Y Z
      6 ----------------------------------------
      7 1 C 0.000019 0.000008 0.000046
      8 2 N 0.000070 -0.000002 0.000044
      9 3 C 0.000087 -0.000012 0.000002
     10 4 C 0.000049 -0.000013 -0.000028
     11 5 N 0.000006 0.000000 -0.000001
     12 6 V -0.000059 0.000000 -0.000019
     13 7 O -0.000031 -0.000005 -0.000031
     14 8 O -0.000055 -0.000015 -0.000064
     15 9 O -0.000078 0.000026 0.000024
     16 10 O -0.000120 0.000005 -0.000039
     17 11 H -0.000138 0.000013 -0.000016
     18 12 H -0.000009 0.000022 0.000075
     19 13 H 0.000084 0.000010 0.000076
     20 14 H 0.000129 -0.000014 -0.000004
     21 15 H 0.000046 -0.000022 -0.000067
     22 ----------------------------------------
     23
     24
     25
     26 ==========================
     27 Geometry Convergence Tests
     28 ==========================
     29
     30 Energy old : -3.88310290
     31 new : -3.88310382
     32
     33 Convergence tests:
     34 (Energies in hartree, Gradients in hartree/angstr or radian,
Lengths in angstrom, Angles in degrees)
     35
     36 Item Value Criterion
Conv. Ratio
     37
-------------------------------------------------------------------------
     38 change in energ -0.00000091 0.00000001 NO
0.81827850
     39 gradient max 0.00000735 0.00000700 NO
0.69531915
     40 gradient rms 0.00000337 0.00000467 YES
0.91751087
     41 cart. step max 0.00003128 0.00005000 YES
0.76254156
     42 cart. step rms 0.00000983 0.00003333 YES
0.79214666
     43
     44 prediction dE : 0.00000000

-- 
Your's truly
Masroor Ahmad
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