mirror of https://gitlab.com/QEF/q-e.git
17 lines
546 B
Plaintext
17 lines
546 B
Plaintext
This example shows how to use the KCW code to compute the electronic structure
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of H2O molecule using canonical KS orbitals as variational ones.
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This requires few steps:
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1) run a standard scf calculation at PBE level.
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input=h2o.scf.in, output=h2o.scf.out
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3) prepare the KCW calculation
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input=h2o.kcw-wann2kcw.in, output=h2o.kcw-wann2kcw.out
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4) calculate the screening coefficients
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input=h2o.kcw-screen.in, output=h2o.kcw-screen.out
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5) calculate and diagonalize the KI Hamiltonian
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input=h2o.kcw-ham.in, output=h2o.kcw-ham.out
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