| 4:36:50 AM PDT - Wed, Jul 3rd 2013 |
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Hi,
I have a problem using the noscf in a dft calculation.
I performed an ordinary DFT calculation and used then the output MOs for a new NOSCF run. I expected to get in both calculations exactly the same energy, but I didn't. For the total energy the deviation is very small but for the contributions from the Coulomb or XC part I get large deviations.
I converted then from both runs the output movecs files to ASCII and compared the coefficients. They are different.
Now, I'm a bit confused about the meaning of the NOSCF option. I expected to have no changes in the coefficients and exactly the same energy as in the previous run.
Maybe someone here can help me understand what NOSCF does.
Thanks a lot for your help.
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