How I may calculate COOP data from PROOUT file ?
Need special script or not ?
I.S.
About COOP again !
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shein
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About COOP again !
Last edited by shein on Wed Apr 20, 2005 10:53 am, edited 1 time in total.
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admin
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About COOP again !
the PROCAR file contains all necessary information to calculate the COOP e.g. by
terahedral integration (have a look at the IBZKPT-file for the tetrahedra which are
generated from your k-mesh, be aware that the k-mesh has to span the whole part
of the irreducible Brillouin zone).
The former vasp-utility program orbitdos was based on erlgraph graphics routines and cannot
be used therefore anymore (unless you have installed erlgraph by chance).
Therefore you have to write your own small script to do the BZ integration in order to
calculate the COOP from the partial charges and wavefunction phase factors,
as written in PROCAR.
terahedral integration (have a look at the IBZKPT-file for the tetrahedra which are
generated from your k-mesh, be aware that the k-mesh has to span the whole part
of the irreducible Brillouin zone).
The former vasp-utility program orbitdos was based on erlgraph graphics routines and cannot
be used therefore anymore (unless you have installed erlgraph by chance).
Therefore you have to write your own small script to do the BZ integration in order to
calculate the COOP from the partial charges and wavefunction phase factors,
as written in PROCAR.
Last edited by admin on Mon Jun 20, 2005 9:35 am, edited 1 time in total.