why when i use the Mulliken in DFT+U method i get this in the SCF calculation<br /> SCF WAVEFUNCTION OPTIMIZATION<br /><br />  Step     Update method      Time    Convergence         Total energy    Change<br />  ------------------------------------------------------------------------------<br />     1 NoMix/Diag. 0.40E+00    2.6     3.24390306     -1110.1516153134 -1.11E+03<br /><br /> *** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative ***<br /> *** possibly due to unphysical Mulliken charges!                         ***<br /><br />     2 Broy./Diag. 0.40E+00    4.3     2.97645132     -1123.1552875487 -1.30E+01<br /><br /> *** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative ***<br /> *** possibly due to unphysical Mulliken charges!                         ***<br /><br />     3 Broy./Diag. 0.40E+00    4.3     2.92722206     -1135.7426405476 -1.26E+01<br /><br /> *** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative ***<br /> *** possibly due to unphysical Mulliken charges!                         ***<br /><br />     4 Broy./Diag. 0.40E+00    4.3    33.48244881     -1138.3027035346 -2.56E+00<br /><br /> *** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative ***<br /> *** possibly due to unphysical Mulliken charges!                         ***<br />what can i do ?<div>thanks</div><div><br /></div>

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/25b8a598-31f6-47be-8836-64fd3613c789n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/25b8a598-31f6-47be-8836-64fd3613c789n%40googlegroups.com</a>.<br />