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a few questions in outfile


Chronological Thread 
  • From: xiangsitian@163.com
  • To: forum@abinit.org
  • Subject: a few questions in outfile
  • Date: Mon, 30 Apr 2007 03:53:12 +0200

Dear forum,
I am a new learner of abinit.When I learn introduction of abinit,I meet
a question in outfile.My version is 4.6.5.I run the code in the following of
introduction lesson 2.I calculate total energy and atomisation energy of H2.I
don't konw what this means in the outfile.
Cartesian coordinates (bohr)
-7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 3.74050E-02 2.15958E-02 (free atoms)
-3.74050242520893E-02 0.00000000000000E+00 0.00000000000000E+00
3.74050242520893E-02 0.00000000000000E+00 0.00000000000000E+00
1.what does max,rms= 3.74050E-02 2.15958E-02 (free atoms) mean in the above?
reduced coordinates (array xred) for 2 atoms
-0.076091412530 0.000000000000 0.000000000000
0.076091412530 0.000000000000 0.000000000000
rms dE/dt= 1.0648E-03; max dE/dt= 1.8443E-03; dE/dt below (all hartree)
1 -0.001844272527 0.000000000000 0.000000000000
2 0.001844272527 0.000000000000 0.000000000000
2.what does rms dE/dt= 1.0648E-03; max dE/dt= 1.8443E-03; dE/dt below (all
hartree) mean?
cartesian forces (eV/Angstrom) at end:
1 0.00948363002664 0.00000000000000 0.00000000000000
2 -0.00948363002664 0.00000000000000 0.00000000000000
frms,max,avg= 5.4753763E-03 9.4836300E-03 0.000E+00 0.000E+00 0.000E+00
e/A
3.What does frms,max,avg= 5.4753763E-03 9.4836300E-03 0.000E+00 0.000E+00
0.000E+00 e/A mean?
Min el dens= 1.1512E-09 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000
next min= 1.1512E-09 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000
Max el dens= 2.3390E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
next max= 2.3151E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000
4.what does it mean in the above?
I hope your reply! Thank you!



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