The ABINIT Users Mailing List ( CLOSED )

["waigen zhang" <waigen.zhang@gmail.com>]

Dear all,

What does the first derivative mean in DS1_DDB file? If they are total energy's first derivative wrt coordinates,then what's the difference between DS1_DDB and the force in .out file. Should we take the first derivative into account when doing optimization? What's the second column(zeros) and last 6 lines in DS1_DDB?   For example,the first derivatives in DS1_DDB and final forces in .out file are

 

 1st derivatives              - # elements :      42

   1   1 -0.13473021079834D-04  0.00000000000000D+00
   2   1  0.00000000000000D+00  0.00000000000000D+00
   3   1  0.44085874006327D-03  0.00000000000000D+00
   1   2  0.13473021079834D-04  0.00000000000000D+00
   2   2 -0.15777218104420D-29  0.00000000000000D+00
   3   2 -0.44085874006327D-03  0.00000000000000D+00
   1   3 -0.22116885574339D-03  0.00000000000000D+00
   2   3  0.00000000000000D+00  0.00000000000000D+00
   3   3  0.14613470103871D-02  0.00000000000000D+00
   1   4  0.22116885574339D-03  0.00000000000000D+00
   2   4  0.00000000000000D+00  0.00000000000000D+00
   3   4 -0.14613470103871D-02  0.00000000000000D+00
   1   5  0.25541963301466D-03  0.00000000000000D+00
   2   5  0.15777218104420D-29  0.00000000000000D+00
   3   5  0.59229487599980D-03  0.00000000000000D+00
   1   6 -0.25541963301466D-03  0.00000000000000D+00
   2   6  0.31554436208840D-29  0.00000000000000D+00
   3   6 -0.59229487599980D-03  0.00000000000000D+00
   1   7 -0.11387555921797D-02  0.00000000000000D+00
   2   7  0.00000000000000D+00  0.00000000000000D+00
   3   7  0.99239977490662D-03  0.00000000000000D+00
   1   8  0.11387555921797D-02  0.00000000000000D+00
   2   8  0.00000000000000D+00  0.00000000000000D+00
   3   8 -0.99239977490662D-03  0.00000000000000D+00
   1   9  0.28200870774002D-03  0.00000000000000D+00
   2   9  0.88420663729501D-03  0.00000000000000D+00
   3   9 -0.72069568355198D-03  0.00000000000000D+00
   1  10 -0.28200870774002D-03  0.00000000000000D+00
   2  10 -0.88420663729501D-03  0.00000000000000D+00
   3  10  0.72069568355198D-03  0.00000000000000D+00
   1  11 -0.28200870774002D-03  0.00000000000000D+00
   2  11  0.88420663729501D-03  0.00000000000000D+00
   3  11  0.72069568355198D-03  0.00000000000000D+00
   1  12  0.28200870774002D-03  0.00000000000000D+00
   2  12 -0.88420663729501D-03  0.00000000000000D+00
   3  12 -0.72069568355198D-03  0.00000000000000D+00
   1  15  0.12168174965463D-02  0.00000000000000D+00
   2  15  0.12237516510830D-02  0.00000000000000D+00
   3  15  0.12064496440336D-02  0.00000000000000D+00
   1  16  0.00000000000000D+00  0.00000000000000D+00
   2  16  0.30535492977912D-05  0.00000000000000D+00
   3  16  0.00000000000000D+00  0.00000000000000D+00
 

 

cartesian forces (eV/Angstrom) at end:
    1     -0.00148117125561     0.00000000000000     0.00624237039599
    2      0.00148117125561     0.00000000000000    -0.00624237039599
    3      0.00045595123804      0.00000000000000     0.00462757104712
    4     -0.00045595123804     0.00000000000000    -0.00462757104712
    5     -0.01108760591682     0.00000000000000     0.00269973488227
    6      0.01108760591682     0.00000000000000    -0.00269973488227
    7      0.00635148793540     0.00000000000000    -0.00179636327895
    8     -0.00635148793540     0.00000000000000     0.00179636327895
    9      0.00751972213365    -0.00090005098337     -0.00409034374933
   10     -0.00751972213365     0.00090005098337     0.00409034374933
   11     -0.00751972213365    -0.00090005098337     0.00409034374933
   12      0.00751972213365     0.00090005098337    - 0.00409034374933

 

Regards,

WG.ZHANG