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 -:)<br>
<br>
==========<br>
total stress
(Ry/bohr**3)
(kbar) P= -7.01<br>
total stress
(Ry/bohr**3)
(kbar) P= -6.21<br>
total stress
(Ry/bohr**3)
(kbar) P= -5.28<br>
total stress
(Ry/bohr**3)
(kbar) P= -4.38<br>
total stress
(Ry/bohr**3)
(kbar) P= -3.39<br>
total stress
(Ry/bohr**3)
(kbar) P= -2.40<br>
total stress
(Ry/bohr**3)
(kbar) P= -1.49<br>
total stress
(Ry/bohr**3)
(kbar) P= -0.61<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.24<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.59<br>
total stress
(Ry/bohr**3)
(kbar) P= -0.00<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.14<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.15<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.21<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.24<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.19<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.15<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.13<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.10<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.07<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.07<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.07<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.07<br>
total stress
(Ry/bohr**3)
(kbar) P= 0.03<br>
...<br>
Total force
= 0.001176 Total SCF
correction = 0.000004<br>
Total force
= 0.001374 Total SCF
correction = 0.000004<br>
Total force
= 0.001858 Total SCF
correction = 0.000006<br>
Total force
= 0.001973 Total SCF
correction = 0.000003<br>
Total force
= 0.001762 Total SCF
correction = 0.000004<br>
Total force
= 0.001475 Total SCF
correction = 0.000004<br>
Total force
= 0.001355 Total SCF
correction = 0.000004<br>
Total force
= 0.001877 Total SCF
correction = 0.000005<br>
Total force
= 0.001823 Total SCF
correction = 0.000003<br>
Total force
= 0.001150 Total SCF
correction = 0.000005<br>
Total force
= 0.000929 Total SCF
correction = 0.000003<br>
Total force
= 0.000917 Total SCF
correction = 0.000002<br>
Total force
= 0.000931 Total SCF
correction = 0.000003<br>
Total force
= 0.001003 Total SCF
correction = 0.000003<br>
Total force
= 0.000736 Total SCF
correction = 0.000002<br>
Total force
= 0.000728 Total SCF
correction = 0.000002<br>
Total force
= 0.000749 Total SCF
correction = 0.000001<br>
Total force
= 0.000747 Total SCF
correction = 0.000002<br>
Total force
= 0.000692 Total SCF
correction = 0.000003<br>
Total force
= 0.000751 Total SCF
correction = 0.000002<br>
Total force
= 0.000872 Total SCF
correction = 0.000002<br>
Total force
= 0.000671 Total SCF
correction = 0.000003<br>
Total force
= 0.000723 Total SCF
correction = 0.000002<br>
Total force
= 0.000715 Total SCF
correction = 0.000003<br>
Total force
= 0.000620 Total SCF
correction = 0.000002<br>
...<br>
<br>
Best regards,<br>
C.H. <br clear="all"><br>-- <br>============================<br>C.H. Hu<br>Postdoctoral fellow<br>Chimie et Physico-Chimie appliquees<br>Institut Francais du Petrole (IFP)<br>Rueil-Malmaison, France<br>E_mail: <a href="mailto:chaohao.mse@gmail.com">
chaohao.mse@gmail.com</a><br>============================