Why are some values of the orbitals negative in the PROCAR output? I am using Ultra-soft pseudopotentials. Example is here..
ion s py pz px dxy dyz dz2 dxz dx2-y2
1 0.126 -0.039 -0.049 -0.033 0.045 0.049 0.010 0.039 0.010
1 -0.002 0.009 0.007 0.002 -0.008 -0.011 0.004 -0.003 0.003
2 -0.043 0.005 0.024 0.026 -0.018 -0.046 0.006 -0.023 -0.008
2 -0.051 -0.008 0.012 0.019 -0.020 -0.014 0.014 -0.017 -0.021
Negative values in PROCAR output
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papoulia
Negative values in PROCAR output
Last edited by papoulia on Sun Aug 05, 2007 7:14 pm, edited 1 time in total.
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admin
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Negative values in PROCAR output
if you set LORBIT=2, this second block of data gives the real and imaginary parts of the phase factors as well.
Last edited by admin on Mon Aug 06, 2007 11:22 am, edited 1 time in total.