Incorrect results in calculating H2 molecule
Posted: Sun Nov 17, 2013 4:05 am
Hi,
I'm trying to calculate H2 molecule to see the tutorial page.
However, the calculation results are different from those of the tutorial in spite of using the "file" file and "input" file copied from the examples.
(file names in the "file" file are correctly edited.)
While I run the code and it is completed without any errors, the results (total energy=-2.329Ha, optimal interatomic distance=0.7880Bohr) apparently differ from the tutorial (total energy=-1.1058Ha, optimal interatomic distance=1.522Bohr). Here is a part of my output,
I'm using ABINIT version 7.4.3 built with gcc4.8, which is slightly different from the environment of the tutorial.
But, I don't know whether it is related with this problem.
Please tell me how to manage this problem.
Norio Saito.
I'm trying to calculate H2 molecule to see the tutorial page.
However, the calculation results are different from those of the tutorial in spite of using the "file" file and "input" file copied from the examples.
(file names in the "file" file are correctly edited.)
While I run the code and it is completed without any errors, the results (total energy=-2.329Ha, optimal interatomic distance=0.7880Bohr) apparently differ from the tutorial (total energy=-1.1058Ha, optimal interatomic distance=1.522Bohr). Here is a part of my output,
Code: Select all
etotal -2.3286013998E+00
xcart -3.9398327575E-01 0.0000000000E+00 0.0000000000E+00
3.9398327575E-01 0.0000000000E+00 0.0000000000E+00
I'm using ABINIT version 7.4.3 built with gcc4.8, which is slightly different from the environment of the tutorial.
But, I don't know whether it is related with this problem.
Please tell me how to manage this problem.
Norio Saito.