| 2:36:29 AM PST - Sat, Nov 9th 2013 |
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Hi Niri,
thank you very much for your fast answer. I tried also an input file without the keyword "cgmin" - do you mean this with traditional diagonalization route? This way was my first attempt to converge the system - but it didn't work - that's why I searched for alternatives like cgmin or an DFT+U calculation. I also tried to use xgridfine, another xc-functional or to start from the density of the non-excited state - but everything did not converge :-(
Thank you very much for further hints :-)
Andreas
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