[Pw_forum] how to consider the "dt" flag during vc-relax

[Chaohao Hu]

Wow, the  convergence is good when the "dt" flag is further reduced to 30
considering my special system in which it only contains some light elements.
Thanks Dr. Axel and Cesar again for your suggestion -:)

==========
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -
7.01
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -
6.21
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -
5.28
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -
4.38
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -
3.39
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -
2.40
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -
1.49
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -
0.61
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.24
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.59
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -
0.00
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.14
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.15
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.21
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.24
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.19
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.15
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.13
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.10
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.07
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.07
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.07
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.07
          total   stress  (Ry/bohr**3)                   (kbar)     P=
0.03
...
        Total force =     0.001176     Total SCF correction =     0.000004
        Total force =     0.001374     Total SCF correction =     0.000004
        Total force =     0.001858     Total SCF correction =     0.000006
        Total force =     0.001973     Total SCF correction =     0.000003
        Total force =     0.001762     Total SCF correction =     0.000004
        Total force =     0.001475     Total SCF correction =     0.000004
        Total force =     0.001355     Total SCF correction =     0.000004
        Total force =     0.001877     Total SCF correction =     0.000005
        Total force =     0.001823     Total SCF correction =     0.000003
        Total force =     0.001150     Total SCF correction =     0.000005
        Total force =     0.000929     Total SCF correction =     0.000003
        Total force =     0.000917     Total SCF correction =     0.000002
        Total force =     0.000931     Total SCF correction =     0.000003
        Total force =     0.001003     Total SCF correction =     0.000003
        Total force =     0.000736     Total SCF correction =     0.000002
        Total force =     0.000728     Total SCF correction =     0.000002
        Total force =     0.000749     Total SCF correction =     0.000001
        Total force =     0.000747     Total SCF correction =     0.000002
        Total force =     0.000692     Total SCF correction =     0.000003
        Total force =     0.000751     Total SCF correction =     0.000002
        Total force =     0.000872     Total SCF correction =     0.000002
        Total force =     0.000671     Total SCF correction =     0.000003
        Total force =     0.000723     Total SCF correction =     0.000002
        Total force =     0.000715     Total SCF correction =     0.000003
        Total force =     0.000620     Total SCF correction =     0.000002
...

Best regards,
C.H.

-- 
============================
C.H. Hu
Postdoctoral fellow
Chimie et Physico-Chimie appliquees
Institut Francais du Petrole (IFP)
Rueil-Malmaison, France
E_mail: chaohao.mse at gmail.com
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