Dear All,
I got the following section of output while trying to perform a symmetrized projection of wavefunctions in Quantum Espresso. I am looking for the three orthogonal P type orbitals, which i understand are given as follows in the output:
state # 8: atom 4 (C ), wfc 2 (l=1 m= 1)
state # 9: atom 4 (C ), wfc 2 (l=1 m= 2)
state # 10: atom 4 (C ), wfc 2 (l=1 m= 3)
However, does it mean that m=1 corresponds to Px, and m=2 corresponds to Py?
what it's trying to say but can't do it is 12321 this makes the frequencies into a palindrom. If we reciprocate 123321 we get a perfect wave of 8.1162243324405486567648729810892 that's 81+81+81 or a perfect harmonic series wave to infinity. palindrome takes care of the entanglement.
instead of this simple solution, they are using -1 an imaginary number to get close but it never works.
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