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2Â¥2012-11-20 18:23:41
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707462558: ½ð±Ò+5 2012-11-20 22:00:15
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N is the number of electronic steps, E the current free energy, dE the change in the free energy from the last to the current
step and d eps the change in the bandstructure energy. ncg the number of evaluations of the Hamiltonian acting onto a
wavefunction, rms the norm of the residuum (R = H − ¦Å S |¦Õ > of the trial wavefunctions (i.e. their approximate error) and
rms(c) the difference between input and output charge density.
The next line gives information about the total energy after obtaining convergence. The first values is the total free energy
F (at this point the energy of the reference atom has been subtracted), E0 is the energy for sigma ¡ú 0 (see section 7.4), and d
E is the change in the total energy between the current and the last step; for a static run dE is the entropy multiplied by sigma.
For a molecular dynamics (IBRION=0 see section 6.21) this line will is a little bit different:
ΪʲôСľ³æÃ¿Ìì¶¼ÊÇ¿ÛËĸö½ð±Ò£¡£¡£¡£¡£¡£¡
3Â¥2012-11-20 19:28:27
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3Â¥: Originally posted by lchchl at 2012-11-20 19:28:27
ÕâÊÇÊÖ²áÉÏдµÄ
N is the number of electronic steps, E the current free energy, dE the change in the free energy from the last to the current
step and d eps the change in the bandstructure energy. n ...

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